----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:02:19]------------------------- 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: P2_1/c (14) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.276540630389203 0.000000000000000 0.000000000000000 b 0.000000000000000 16.996498210000002 0.000000000000000 c -2.114875191860274 0.000000000000000 13.456838136931792 Atomic positions (fractional): *1 Na 0.94876027059008 0.04924371435034 0.78283704337159 22.990 2 Na 0.05123972940992 0.54924371435034 0.71716295662841 22.990 3 Na 0.05123972940992 0.95075628564966 0.21716295662841 22.990 4 Na 0.94876027059008 0.45075628564966 0.28283704337159 22.990 *5 Na 0.42623200832008 0.32754786107306 0.26569132184980 22.990 6 Na 0.57376799167992 0.82754786107306 0.23430867815020 22.990 7 Na 0.57376799167992 0.67245213892694 0.73430867815020 22.990 8 Na 0.42623200832008 0.17245213892694 0.76569132184980 22.990 *9 Na 0.01374526289167 0.29840000386754 0.78215884916917 22.990 10 Na 0.98625473710833 0.79840000386754 0.71784115083083 22.990 11 Na 0.98625473710833 0.70159999613246 0.21784115083083 22.990 12 Na 0.01374526289167 0.20159999613246 0.28215884916917 22.990 *13 Na 0.58038867883187 0.38812943679075 0.52210652532221 22.990 14 Na 0.41961132116813 0.88812943679075 0.97789347467779 22.990 15 Na 0.41961132116813 0.61187056320925 0.47789347467779 22.990 16 Na 0.58038867883187 0.11187056320925 0.02210652532221 22.990 *17 Na 0.70576190065817 0.32906181207525 0.00633667673435 22.990 *18 Na 0.25027378940468 0.06567224372993 0.50022875511493 22.990 19 Na 0.25027378940468 0.43432775627007 0.00022875511493 22.990 20 Na 0.74972621059532 0.93432775627007 0.49977124488507 22.990 21 Na 0.70576190065817 0.17093818792475 0.50633667673435 22.990 22 Na 0.29423809934183 0.67093818792475 0.99366332326565 22.990 23 Na 0.29423809934183 0.82906181207525 0.49366332326565 22.990 24 Na 0.74972621059532 0.56567224372993 0.99977124488507 22.990 *25 Si 0.39553164860742 0.97464037855635 0.73239195715596 28.085 26 Si 0.60446835139258 0.47464037855635 0.76760804284404 28.085 27 Si 0.60446835139258 0.02535962144365 0.26760804284404 28.085 28 Si 0.39553164860742 0.52535962144365 0.23239195715596 28.085 *29 Si 0.11766612629479 0.22535178755002 0.02615797326919 28.085 30 Si 0.88233387370521 0.72535178755002 0.47384202673081 28.085 31 Si 0.88233387370521 0.77464821244998 0.97384202673081 28.085 32 Si 0.11766612629479 0.27464821244998 0.52615797326919 28.085 *33 Se 0.32607111073841 0.03372633060114 0.86894776588510 78.960 *34 Se 0.80130725668731 0.89116537029254 0.88552703743620 78.960 35 Se 0.80130725668731 0.60883462970746 0.38552703743620 78.960 36 Se 0.19869274331268 0.10883462970745 0.11447296256380 78.960 *37 Se 0.14164258190101 0.93391992416163 0.62857409387833 78.960 38 Se 0.85835741809899 0.43391992416163 0.87142590612167 78.960 39 Se 0.85835741809899 0.06608007583837 0.37142590612167 78.960 40 Se 0.14164258190101 0.56608007583837 0.12857409387833 78.960 *41 Se 0.33880111176129 0.26740527632534 0.93985439501562 78.960 42 Se 0.66119888823871 0.76740527632534 0.56014560498438 78.960 43 Se 0.66119888823871 0.73259472367466 0.06014560498438 78.960 44 Se 0.33880111176129 0.23259472367466 0.43985439501562 78.960 *45 Se 0.52128399774903 0.85037040058600 0.77898560822616 78.960 46 Se 0.47871600225097 0.35037040058600 0.72101439177384 78.960 47 Se 0.47871600225097 0.14962959941400 0.22101439177384 78.960 48 Se 0.52128399774903 0.64962959941400 0.27898560822616 78.960 49 Se 0.19869274331268 0.39116537029255 0.61447296256380 78.960 50 Se 0.67392888926159 0.53372633060114 0.63105223411490 78.960 51 Se 0.67392888926159 0.96627366939886 0.13105223411490 78.960 52 Se 0.32607111073841 0.46627366939886 0.36894776588510 78.960 *53 Se 0.06067661179140 0.18043938385449 0.63464043770749 78.960 54 Se 0.93932338820860 0.68043938385449 0.86535956229251 78.960 55 Se 0.93932338820860 0.81956061614551 0.36535956229251 78.960 56 Se 0.06067661179140 0.31956061614551 0.13464043770749 78.960 *57 Se 0.86439486244813 0.18111669097749 0.92358978359122 78.960 58 Se 0.13560513755187 0.68111669097749 0.57641021640878 78.960 59 Se 0.13560513755187 0.81888330902251 0.07641021640878 78.960 60 Se 0.86439486244813 0.31888330902251 0.42358978359122 78.960 *61 Se 0.40421637879132 0.54370829666501 0.84625715533359 78.960 62 Se 0.59578362120868 0.04370829666501 0.65374284466641 78.960 63 Se 0.59578362120868 0.45629170333499 0.15374284466641 78.960 64 Se 0.40421637879132 0.95629170333499 0.34625715533359 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.276540630389203 0.000000000000000 0.000000000000000 b 0.000000000000000 16.996498210000002 0.000000000000000 c -2.114875191860274 0.000000000000000 13.456838136931792 Atomic positions (fractional): *1 Na 0.94876027059008 0.04924371435034 0.78283704337159 22.990 > 1 2 Na 0.05123972940992 0.54924371435034 0.71716295662841 22.990 > 2 3 Na 0.05123972940992 0.95075628564966 0.21716295662841 22.990 > 3 4 Na 0.94876027059008 0.45075628564966 0.28283704337159 22.990 > 4 *5 Na 0.42623200832008 0.32754786107306 0.26569132184980 22.990 > 5 6 Na 0.57376799167992 0.82754786107306 0.23430867815020 22.990 > 6 7 Na 0.57376799167992 0.67245213892694 0.73430867815020 22.990 > 7 8 Na 0.42623200832008 0.17245213892694 0.76569132184980 22.990 > 8 *9 Na 0.01374526289167 0.29840000386754 0.78215884916917 22.990 > 9 10 Na 0.98625473710833 0.79840000386754 0.71784115083083 22.990 > 10 11 Na 0.98625473710833 0.70159999613246 0.21784115083083 22.990 > 11 12 Na 0.01374526289167 0.20159999613246 0.28215884916917 22.990 > 12 *13 Na 0.58038867883187 0.38812943679075 0.52210652532221 22.990 > 13 14 Na 0.41961132116813 0.88812943679075 0.97789347467779 22.990 > 14 15 Na 0.41961132116813 0.61187056320925 0.47789347467779 22.990 > 15 16 Na 0.58038867883187 0.11187056320925 0.02210652532221 22.990 > 16 *17 Na 0.70576190065817 0.32906181207525 0.00633667673435 22.990 > 17 *18 Na 0.25027378940468 0.06567224372993 0.50022875511493 22.990 > 18 19 Na 0.25027378940468 0.43432775627007 0.00022875511493 22.990 > 19 20 Na 0.74972621059532 0.93432775627007 0.49977124488507 22.990 > 20 21 Na 0.70576190065817 0.17093818792475 0.50633667673435 22.990 > 21 22 Na 0.29423809934183 0.67093818792475 0.99366332326565 22.990 > 22 23 Na 0.29423809934183 0.82906181207525 0.49366332326565 22.990 > 23 24 Na 0.74972621059532 0.56567224372993 0.99977124488507 22.990 > 24 *25 Si 0.39553164860742 0.97464037855635 0.73239195715596 28.085 > 25 26 Si 0.60446835139258 0.47464037855635 0.76760804284404 28.085 > 26 27 Si 0.60446835139258 0.02535962144365 0.26760804284404 28.085 > 27 28 Si 0.39553164860742 0.52535962144365 0.23239195715596 28.085 > 28 *29 Si 0.11766612629479 0.22535178755002 0.02615797326919 28.085 > 29 30 Si 0.88233387370521 0.72535178755002 0.47384202673081 28.085 > 30 31 Si 0.88233387370521 0.77464821244998 0.97384202673081 28.085 > 31 32 Si 0.11766612629479 0.27464821244998 0.52615797326919 28.085 > 32 *33 Se 0.32607111073841 0.03372633060114 0.86894776588510 78.960 > 33 *34 Se 0.80130725668731 0.89116537029254 0.88552703743620 78.960 > 34 35 Se 0.80130725668731 0.60883462970746 0.38552703743620 78.960 > 35 36 Se 0.19869274331268 0.10883462970745 0.11447296256380 78.960 > 36 *37 Se 0.14164258190101 0.93391992416163 0.62857409387833 78.960 > 37 38 Se 0.85835741809899 0.43391992416163 0.87142590612167 78.960 > 38 39 Se 0.85835741809899 0.06608007583837 0.37142590612167 78.960 > 39 40 Se 0.14164258190101 0.56608007583837 0.12857409387833 78.960 > 40 *41 Se 0.33880111176129 0.26740527632534 0.93985439501562 78.960 > 41 42 Se 0.66119888823871 0.76740527632534 0.56014560498438 78.960 > 42 43 Se 0.66119888823871 0.73259472367466 0.06014560498438 78.960 > 43 44 Se 0.33880111176129 0.23259472367466 0.43985439501562 78.960 > 44 *45 Se 0.52128399774903 0.85037040058600 0.77898560822616 78.960 > 45 46 Se 0.47871600225097 0.35037040058600 0.72101439177384 78.960 > 46 47 Se 0.47871600225097 0.14962959941400 0.22101439177384 78.960 > 47 48 Se 0.52128399774903 0.64962959941400 0.27898560822616 78.960 > 48 49 Se 0.19869274331268 0.39116537029255 0.61447296256380 78.960 > 49 50 Se 0.67392888926159 0.53372633060114 0.63105223411490 78.960 > 50 51 Se 0.67392888926159 0.96627366939886 0.13105223411490 78.960 > 51 52 Se 0.32607111073841 0.46627366939886 0.36894776588510 78.960 > 52 *53 Se 0.06067661179140 0.18043938385449 0.63464043770749 78.960 > 53 54 Se 0.93932338820860 0.68043938385449 0.86535956229251 78.960 > 54 55 Se 0.93932338820860 0.81956061614551 0.36535956229251 78.960 > 55 56 Se 0.06067661179140 0.31956061614551 0.13464043770749 78.960 > 56 *57 Se 0.86439486244813 0.18111669097749 0.92358978359122 78.960 > 57 58 Se 0.13560513755187 0.68111669097749 0.57641021640878 78.960 > 58 59 Se 0.13560513755187 0.81888330902251 0.07641021640878 78.960 > 59 60 Se 0.86439486244813 0.31888330902251 0.42358978359122 78.960 > 60 *61 Se 0.40421637879132 0.54370829666501 0.84625715533359 78.960 > 61 62 Se 0.59578362120868 0.04370829666501 0.65374284466641 78.960 > 62 63 Se 0.59578362120868 0.45629170333499 0.15374284466641 78.960 > 63 64 Se 0.40421637879132 0.95629170333499 0.34625715533359 78.960 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.553081260778406 0.000000000000000 0.000000000000000 b 0.000000000000000 16.996498210000002 0.000000000000000 c -2.114875191860274 0.000000000000000 13.456838136931792 Atomic positions (fractional): *1 Na 0.47438013529504 0.04924371435034 0.78283704337159 22.990 > 1 2 Na 0.97438013529504 0.04924371435034 0.78283704337159 22.990 > 1 3 Na 0.02561986470496 0.54924371435034 0.71716295662841 22.990 > 2 4 Na 0.52561986470496 0.54924371435034 0.71716295662841 22.990 > 2 5 Na 0.02561986470496 0.95075628564966 0.21716295662841 22.990 > 3 6 Na 0.52561986470496 0.95075628564966 0.21716295662841 22.990 > 3 7 Na 0.47438013529504 0.45075628564966 0.28283704337159 22.990 > 4 8 Na 0.97438013529504 0.45075628564966 0.28283704337159 22.990 > 4 *9 Na 0.21311600416004 0.32754786107306 0.26569132184980 22.990 > 5 10 Na 0.71311600416004 0.32754786107306 0.26569132184980 22.990 > 5 11 Na 0.28688399583996 0.82754786107306 0.23430867815020 22.990 > 6 12 Na 0.78688399583996 0.82754786107306 0.23430867815020 22.990 > 6 13 Na 0.28688399583996 0.67245213892694 0.73430867815020 22.990 > 7 14 Na 0.78688399583996 0.67245213892694 0.73430867815020 22.990 > 7 15 Na 0.21311600416004 0.17245213892694 0.76569132184980 22.990 > 8 16 Na 0.71311600416004 0.17245213892694 0.76569132184980 22.990 > 8 *17 Na 0.00687263144584 0.29840000386754 0.78215884916917 22.990 > 9 18 Na 0.50687263144584 0.29840000386754 0.78215884916917 22.990 > 9 19 Na 0.49312736855416 0.79840000386754 0.71784115083083 22.990 > 10 20 Na 0.99312736855416 0.79840000386754 0.71784115083083 22.990 > 10 21 Na 0.49312736855416 0.70159999613246 0.21784115083083 22.990 > 11 22 Na 0.99312736855416 0.70159999613246 0.21784115083083 22.990 > 11 23 Na 0.00687263144584 0.20159999613246 0.28215884916917 22.990 > 12 24 Na 0.50687263144584 0.20159999613246 0.28215884916917 22.990 > 12 *25 Na 0.29019433941594 0.38812943679075 0.52210652532221 22.990 > 13 26 Na 0.79019433941594 0.38812943679075 0.52210652532221 22.990 > 13 27 Na 0.20980566058406 0.88812943679075 0.97789347467779 22.990 > 14 28 Na 0.70980566058406 0.88812943679075 0.97789347467779 22.990 > 14 29 Na 0.20980566058406 0.61187056320925 0.47789347467779 22.990 > 15 30 Na 0.70980566058406 0.61187056320925 0.47789347467779 22.990 > 15 31 Na 0.29019433941594 0.11187056320925 0.02210652532221 22.990 > 16 32 Na 0.79019433941594 0.11187056320925 0.02210652532221 22.990 > 16 *33 Na 0.35288095032908 0.32906181207525 0.00633667673435 22.990 > 17 34 Na 0.85288095032908 0.32906181207525 0.00633667673435 22.990 > 17 *35 Na 0.12513689470234 0.06567224372993 0.50022875511493 22.990 > 18 36 Na 0.62513689470234 0.06567224372993 0.50022875511493 22.990 > 18 37 Na 0.12513689470234 0.43432775627007 0.00022875511493 22.990 > 19 38 Na 0.62513689470234 0.43432775627007 0.00022875511493 22.990 > 19 39 Na 0.37486310529766 0.93432775627007 0.49977124488507 22.990 > 20 40 Na 0.87486310529766 0.93432775627007 0.49977124488507 22.990 > 20 41 Na 0.35288095032908 0.17093818792475 0.50633667673435 22.990 > 21 42 Na 0.85288095032908 0.17093818792475 0.50633667673435 22.990 > 21 43 Na 0.14711904967092 0.67093818792475 0.99366332326565 22.990 > 22 44 Na 0.64711904967092 0.67093818792475 0.99366332326565 22.990 > 22 45 Na 0.14711904967092 0.82906181207525 0.49366332326565 22.990 > 23 46 Na 0.64711904967092 0.82906181207525 0.49366332326565 22.990 > 23 47 Na 0.37486310529766 0.56567224372993 0.99977124488507 22.990 > 24 48 Na 0.87486310529766 0.56567224372993 0.99977124488507 22.990 > 24 *49 Si 0.19776582430371 0.97464037855635 0.73239195715596 28.085 > 25 50 Si 0.69776582430371 0.97464037855635 0.73239195715596 28.085 > 25 51 Si 0.30223417569629 0.47464037855635 0.76760804284404 28.085 > 26 52 Si 0.80223417569629 0.47464037855635 0.76760804284404 28.085 > 26 53 Si 0.30223417569629 0.02535962144365 0.26760804284404 28.085 > 27 54 Si 0.80223417569629 0.02535962144365 0.26760804284404 28.085 > 27 55 Si 0.19776582430371 0.52535962144365 0.23239195715596 28.085 > 28 56 Si 0.69776582430371 0.52535962144365 0.23239195715596 28.085 > 28 *57 Si 0.05883306314739 0.22535178755002 0.02615797326919 28.085 > 29 58 Si 0.55883306314739 0.22535178755002 0.02615797326919 28.085 > 29 59 Si 0.44116693685261 0.72535178755002 0.47384202673081 28.085 > 30 60 Si 0.94116693685261 0.72535178755002 0.47384202673081 28.085 > 30 61 Si 0.44116693685261 0.77464821244998 0.97384202673081 28.085 > 31 62 Si 0.94116693685261 0.77464821244998 0.97384202673081 28.085 > 31 63 Si 0.05883306314739 0.27464821244998 0.52615797326919 28.085 > 32 64 Si 0.55883306314739 0.27464821244998 0.52615797326919 28.085 > 32 *65 Se 0.16303555536920 0.03372633060114 0.86894776588510 78.960 > 33 66 Se 0.66303555536920 0.03372633060114 0.86894776588510 78.960 > 33 *67 Se 0.40065362834366 0.89116537029254 0.88552703743620 78.960 > 34 68 Se 0.90065362834366 0.89116537029254 0.88552703743620 78.960 > 34 69 Se 0.40065362834366 0.60883462970746 0.38552703743620 78.960 > 35 70 Se 0.90065362834366 0.60883462970746 0.38552703743620 78.960 > 35 71 Se 0.09934637165634 0.10883462970745 0.11447296256380 78.960 > 36 72 Se 0.59934637165634 0.10883462970745 0.11447296256380 78.960 > 36 *73 Se 0.07082129095051 0.93391992416163 0.62857409387833 78.960 > 37 74 Se 0.57082129095051 0.93391992416163 0.62857409387833 78.960 > 37 75 Se 0.42917870904949 0.43391992416163 0.87142590612167 78.960 > 38 76 Se 0.92917870904949 0.43391992416163 0.87142590612167 78.960 > 38 77 Se 0.42917870904949 0.06608007583837 0.37142590612167 78.960 > 39 78 Se 0.92917870904949 0.06608007583837 0.37142590612167 78.960 > 39 79 Se 0.07082129095051 0.56608007583837 0.12857409387833 78.960 > 40 80 Se 0.57082129095051 0.56608007583837 0.12857409387833 78.960 > 40 *81 Se 0.16940055588064 0.26740527632534 0.93985439501562 78.960 > 41 82 Se 0.66940055588064 0.26740527632534 0.93985439501562 78.960 > 41 83 Se 0.33059944411936 0.76740527632534 0.56014560498438 78.960 > 42 84 Se 0.83059944411936 0.76740527632534 0.56014560498438 78.960 > 42 85 Se 0.33059944411936 0.73259472367466 0.06014560498438 78.960 > 43 86 Se 0.83059944411936 0.73259472367466 0.06014560498438 78.960 > 43 87 Se 0.16940055588064 0.23259472367466 0.43985439501562 78.960 > 44 88 Se 0.66940055588064 0.23259472367466 0.43985439501562 78.960 > 44 *89 Se 0.26064199887451 0.85037040058600 0.77898560822616 78.960 > 45 90 Se 0.76064199887451 0.85037040058600 0.77898560822616 78.960 > 45 91 Se 0.23935800112549 0.35037040058600 0.72101439177384 78.960 > 46 92 Se 0.73935800112549 0.35037040058600 0.72101439177384 78.960 > 46 93 Se 0.23935800112549 0.14962959941400 0.22101439177384 78.960 > 47 94 Se 0.73935800112549 0.14962959941400 0.22101439177384 78.960 > 47 95 Se 0.26064199887451 0.64962959941400 0.27898560822616 78.960 > 48 96 Se 0.76064199887451 0.64962959941400 0.27898560822616 78.960 > 48 97 Se 0.09934637165634 0.39116537029255 0.61447296256380 78.960 > 49 98 Se 0.59934637165634 0.39116537029255 0.61447296256380 78.960 > 49 99 Se 0.33696444463080 0.53372633060114 0.63105223411490 78.960 > 50 100 Se 0.83696444463080 0.53372633060114 0.63105223411490 78.960 > 50 101 Se 0.33696444463080 0.96627366939886 0.13105223411490 78.960 > 51 102 Se 0.83696444463080 0.96627366939886 0.13105223411490 78.960 > 51 103 Se 0.16303555536920 0.46627366939886 0.36894776588510 78.960 > 52 104 Se 0.66303555536920 0.46627366939886 0.36894776588510 78.960 > 52 *105 Se 0.03033830589570 0.18043938385449 0.63464043770749 78.960 > 53 106 Se 0.53033830589570 0.18043938385449 0.63464043770749 78.960 > 53 107 Se 0.46966169410430 0.68043938385449 0.86535956229251 78.960 > 54 108 Se 0.96966169410430 0.68043938385449 0.86535956229251 78.960 > 54 109 Se 0.46966169410430 0.81956061614551 0.36535956229251 78.960 > 55 110 Se 0.96966169410430 0.81956061614551 0.36535956229251 78.960 > 55 111 Se 0.03033830589570 0.31956061614551 0.13464043770749 78.960 > 56 112 Se 0.53033830589570 0.31956061614551 0.13464043770749 78.960 > 56 *113 Se 0.43219743122406 0.18111669097749 0.92358978359122 78.960 > 57 114 Se 0.93219743122406 0.18111669097749 0.92358978359122 78.960 > 57 115 Se 0.06780256877594 0.68111669097749 0.57641021640878 78.960 > 58 116 Se 0.56780256877594 0.68111669097749 0.57641021640878 78.960 > 58 117 Se 0.06780256877594 0.81888330902251 0.07641021640878 78.960 > 59 118 Se 0.56780256877594 0.81888330902251 0.07641021640878 78.960 > 59 119 Se 0.43219743122406 0.31888330902251 0.42358978359122 78.960 > 60 120 Se 0.93219743122406 0.31888330902251 0.42358978359122 78.960 > 60 *121 Se 0.20210818939566 0.54370829666501 0.84625715533359 78.960 > 61 122 Se 0.70210818939566 0.54370829666501 0.84625715533359 78.960 > 61 123 Se 0.29789181060434 0.04370829666501 0.65374284466641 78.960 > 62 124 Se 0.79789181060434 0.04370829666501 0.65374284466641 78.960 > 62 125 Se 0.29789181060434 0.45629170333499 0.15374284466641 78.960 > 63 126 Se 0.79789181060434 0.45629170333499 0.15374284466641 78.960 > 63 127 Se 0.20210818939566 0.95629170333499 0.34625715533359 78.960 > 64 128 Se 0.70210818939566 0.95629170333499 0.34625715533359 78.960 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9020026 0.0000000 0.3879052 0.0000000 4.7128746 0.0000000 0.3878873 0.0000000 5.0737753 -------------------------- Born effective charges -------------------------- 1 Na 1.3060442 0.1601292 -0.0045803 0.0737178 1.3116324 -0.0107258 -0.1965851 0.0340275 1.0601246 2 Na 1.3060442 -0.1601292 -0.0045803 -0.0737178 1.3116324 0.0107258 -0.1965851 -0.0340275 1.0601246 3 Na 1.3060442 0.1601292 -0.0045803 0.0737178 1.3116324 -0.0107258 -0.1965851 0.0340275 1.0601246 4 Na 1.3060442 -0.1601292 -0.0045803 -0.0737178 1.3116324 0.0107258 -0.1965851 -0.0340275 1.0601246 5 Na 1.0337232 0.1379022 0.0830119 0.1081446 1.4140544 0.0410506 0.2040486 -0.0875126 1.1922194 6 Na 1.0337232 -0.1379022 0.0830119 -0.1081446 1.4140544 -0.0410506 0.2040486 0.0875126 1.1922194 7 Na 1.0337232 0.1379022 0.0830119 0.1081446 1.4140544 0.0410506 0.2040486 -0.0875126 1.1922194 8 Na 1.0337232 -0.1379022 0.0830119 -0.1081446 1.4140544 -0.0410506 0.2040486 0.0875126 1.1922194 9 Na 1.0384336 -0.3006211 -0.2316308 -0.0650889 1.0006439 -0.0953968 -0.1250613 -0.2038753 1.2873172 10 Na 1.0384336 0.3006211 -0.2316308 0.0650889 1.0006439 0.0953968 -0.1250613 0.2038753 1.2873172 11 Na 1.0384336 -0.3006211 -0.2316308 -0.0650889 1.0006439 -0.0953968 -0.1250613 -0.2038753 1.2873172 12 Na 1.0384336 0.3006211 -0.2316308 0.0650889 1.0006439 0.0953968 -0.1250613 0.2038753 1.2873172 13 Na 1.2045307 -0.0382368 -0.2305414 -0.0299655 1.0278974 0.0255697 0.1031098 0.0147485 1.0951942 14 Na 1.2045307 0.0382368 -0.2305414 0.0299655 1.0278974 -0.0255697 0.1031098 -0.0147485 1.0951942 15 Na 1.2045307 -0.0382368 -0.2305414 -0.0299655 1.0278974 0.0255697 0.1031098 0.0147485 1.0951942 16 Na 1.2045307 0.0382368 -0.2305414 0.0299655 1.0278974 -0.0255697 0.1031098 -0.0147485 1.0951942 17 Na 1.3128147 -0.2768579 0.1041967 -0.0933333 1.1625388 0.1107384 -0.1243534 -0.0649522 1.0566410 18 Na 1.1073916 -0.1831570 0.2221133 -0.0980002 1.2380083 -0.1148947 0.1434020 0.0166691 1.3604892 19 Na 1.1073916 0.1831570 0.2221133 0.0980002 1.2380083 0.1148947 0.1434020 -0.0166691 1.3604892 20 Na 1.1073916 -0.1831570 0.2221133 -0.0980002 1.2380083 -0.1148947 0.1434020 0.0166691 1.3604892 21 Na 1.3128147 0.2768579 0.1041967 0.0933333 1.1625388 -0.1107384 -0.1243534 0.0649522 1.0566410 22 Na 1.3128147 -0.2768579 0.1041967 -0.0933333 1.1625388 0.1107384 -0.1243534 -0.0649522 1.0566410 23 Na 1.3128147 0.2768579 0.1041967 0.0933333 1.1625388 -0.1107384 -0.1243534 0.0649522 1.0566410 24 Na 1.1073916 0.1831570 0.2221133 0.0980002 1.2380083 0.1148947 0.1434020 -0.0166691 1.3604892 25 Si 2.3725465 -0.1055636 -0.1149079 0.3115014 2.6491524 0.1968663 -0.0278631 -0.2167655 2.2839335 26 Si 2.3725465 0.1055636 -0.1149079 -0.3115014 2.6491524 -0.1968663 -0.0278631 0.2167655 2.2839335 27 Si 2.3725465 -0.1055636 -0.1149079 0.3115014 2.6491524 0.1968663 -0.0278631 -0.2167655 2.2839335 28 Si 2.3725465 0.1055636 -0.1149079 -0.3115014 2.6491524 -0.1968663 -0.0278631 0.2167655 2.2839335 29 Si 2.0426365 -0.1257392 0.0659477 0.2646730 2.5899148 0.3441802 -0.2404487 -0.1154850 2.3519076 30 Si 2.0426365 0.1257392 0.0659477 -0.2646730 2.5899148 -0.3441802 -0.2404487 0.1154850 2.3519076 31 Si 2.0426365 -0.1257392 0.0659477 0.2646730 2.5899148 0.3441802 -0.2404487 -0.1154850 2.3519076 32 Si 2.0426365 0.1257392 0.0659477 -0.2646730 2.5899148 -0.3441802 -0.2404487 0.1154850 2.3519076 33 Se -1.2789910 0.1451442 0.2988778 0.1047540 -1.5059734 -0.4354972 0.1192033 -0.3302201 -1.7918743 34 Se -0.3924306 0.1544647 0.3195099 0.0714413 -1.3594903 0.2486318 0.3459015 0.4050880 -0.5478480 35 Se -0.3924306 -0.1544647 0.3195099 -0.0714413 -1.3594903 -0.2486318 0.3459015 -0.4050880 -0.5478480 36 Se -0.3924306 0.1544647 0.3195099 0.0714413 -1.3594903 0.2486318 0.3459015 0.4050880 -0.5478480 37 Se -2.1901077 -0.2441629 -0.7705994 -0.1932545 -1.5438112 -0.0780296 -0.8000945 -0.1409151 -1.9135686 38 Se -2.1901077 0.2441629 -0.7705994 0.1932545 -1.5438112 0.0780296 -0.8000945 0.1409151 -1.9135686 39 Se -2.1901077 -0.2441629 -0.7705994 -0.1932545 -1.5438112 -0.0780296 -0.8000945 -0.1409151 -1.9135686 40 Se -2.1901077 0.2441629 -0.7705994 0.1932545 -1.5438112 0.0780296 -0.8000945 0.1409151 -1.9135686 41 Se -1.9232002 -0.0335371 0.3192465 -0.2123956 -1.4693048 -0.0004812 0.4096147 0.0240491 -1.4712241 42 Se -1.9232002 0.0335371 0.3192465 0.2123956 -1.4693048 0.0004812 0.4096147 -0.0240491 -1.4712241 43 Se -1.9232002 -0.0335371 0.3192465 -0.2123956 -1.4693048 -0.0004812 0.4096147 0.0240491 -1.4712241 44 Se -1.9232002 0.0335371 0.3192465 0.2123956 -1.4693048 0.0004812 0.4096147 -0.0240491 -1.4712241 45 Se -0.4235808 0.2809980 0.1557497 0.0952461 -1.5350012 0.0125796 0.2102603 0.0702428 -0.5368733 46 Se -0.4235808 -0.2809980 0.1557497 -0.0952461 -1.5350012 -0.0125796 0.2102603 -0.0702428 -0.5368733 47 Se -0.4235808 0.2809980 0.1557497 0.0952461 -1.5350012 0.0125796 0.2102603 0.0702428 -0.5368733 48 Se -0.4235808 -0.2809980 0.1557497 -0.0952461 -1.5350012 -0.0125796 0.2102603 -0.0702428 -0.5368733 49 Se -0.3924306 -0.1544647 0.3195099 -0.0714413 -1.3594903 -0.2486318 0.3459015 -0.4050880 -0.5478480 50 Se -1.2789910 -0.1451442 0.2988778 -0.1047540 -1.5059734 0.4354972 0.1192033 0.3302201 -1.7918743 51 Se -1.2789910 0.1451442 0.2988778 0.1047540 -1.5059734 -0.4354972 0.1192033 -0.3302201 -1.7918743 52 Se -1.2789910 -0.1451442 0.2988778 -0.1047540 -1.5059734 0.4354972 0.1192033 0.3302201 -1.7918743 53 Se -1.2722179 -0.4195516 0.1976378 -0.2691878 -1.8388137 0.6019343 0.2005970 0.4798339 -1.8498624 54 Se -1.2722179 0.4195516 0.1976378 0.2691878 -1.8388137 -0.6019343 0.2005970 -0.4798339 -1.8498624 55 Se -1.2722179 -0.4195516 0.1976378 -0.2691878 -1.8388137 0.6019343 0.2005970 0.4798339 -1.8498624 56 Se -1.2722179 0.4195516 0.1976378 0.2691878 -1.8388137 -0.6019343 0.2005970 -0.4798339 -1.8498624 57 Se -2.1237988 -0.0773471 -0.7920323 -0.1980798 -1.4976825 -0.0809428 -0.6495630 -0.0253426 -1.9125880 58 Se -2.1237988 0.0773471 -0.7920323 0.1980798 -1.4976825 0.0809428 -0.6495630 0.0253426 -1.9125880 59 Se -2.1237988 -0.0773471 -0.7920323 -0.1980798 -1.4976825 -0.0809428 -0.6495630 -0.0253426 -1.9125880 60 Se -2.1237988 0.0773471 -0.7920323 0.1980798 -1.4976825 0.0809428 -0.6495630 0.0253426 -1.9125880 61 Se -1.8137939 0.3147015 0.3780008 0.4427279 -1.6437651 -0.3785755 0.4278318 -0.3507923 -1.6639878 62 Se -1.8137939 -0.3147015 0.3780008 -0.4427279 -1.6437651 0.3785755 0.4278318 0.3507923 -1.6639878 63 Se -1.8137939 0.3147015 0.3780008 0.4427279 -1.6437651 -0.3785755 0.4278318 -0.3507923 -1.6639878 64 Se -1.8137939 -0.3147015 0.3780008 -0.4427279 -1.6437651 0.3785755 0.4278318 0.3507923 -1.6639878 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 9408 Number of blocks in projector: 9408 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: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 219 eigenvectors found. (2) Block: 500 / 500 (2) 221 eigenvectors found. (2) Complementary block size: 60 (2) Compute compressed projector. (2) Use standard solver. (2) 29 eigenvectors found. (1) 469 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 233 eigenvectors found. (2) Block: 548 / 548 (2) 285 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 531 eigenvectors found. (1) Complementary block size: 98 (1) Compute compressed projector. (1) Use standard solver. (1) 67 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 234 eigenvectors found. (2) Block: 548 / 548 (2) 266 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 516 eigenvectors found. (1) Complementary block size: 116 (1) Compute compressed projector. (1) Use standard solver. (1) 84 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 234 eigenvectors found. (2) Block: 548 / 548 (2) 266 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 516 eigenvectors found. (1) Complementary block size: 116 (1) Compute compressed projector. (1) Use standard solver. (1) 84 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 1088 Use submatrix version of eigh solver. (1) Block: 500 / 1088 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1088 / 1088 (2) Block: 250 / 588 (2) 238 eigenvectors found. (2) Block: 500 / 588 (2) 239 eigenvectors found. (2) Block: 588 / 588 (2) 73 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1088 Use submatrix version of eigh solver. (1) Block: 500 / 1088 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1088 / 1088 (2) Block: 250 / 588 (2) 238 eigenvectors found. (2) Block: 500 / 588 (2) 239 eigenvectors found. (2) Block: 588 / 588 (2) 73 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1088 Use submatrix version of eigh solver. (1) Block: 500 / 1088 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1088 / 1088 (2) Block: 250 / 588 (2) 238 eigenvectors found. (2) Block: 500 / 588 (2) 234 eigenvectors found. (2) Block: 588 / 588 (2) 73 eigenvectors found. (2) Complementary block size: 43 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. Tree of FC basis block matrices: - (9408, 9265), data: False |-- (1088, 1072), data: False |-- (1088, 16), data: (1088, 32) @ (32, 16) |-- (588, 572), data: False |-- (588, 27), data: (588, 43) @ (43, 27) |-- (88, 73), data: True |-- (250, 234), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1088, 1072), data: False |-- (1088, 16), data: (1088, 32) @ (32, 16) |-- (588, 572), data: False |-- (588, 22), data: (588, 38) @ (38, 22) |-- (88, 73), data: True |-- (250, 239), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1088, 1072), data: False |-- (1088, 16), data: (1088, 32) @ (32, 16) |-- (588, 572), data: False |-- (588, 22), data: (588, 38) @ (38, 22) |-- (88, 73), data: True |-- (250, 239), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (2048, 2016), data: False |-- (2048, 84), data: (2048, 116) @ (116, 84) |-- (548, 516), data: False |-- (548, 16), data: (548, 48) @ (48, 16) |-- (298, 266), data: True |-- (250, 234), data: True |-- (500, 476), data: False |-- (500, 20), data: (500, 44) @ (44, 20) |-- (250, 230), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (500, 468), data: False |-- (500, 30), data: (500, 62) @ (62, 30) |-- (250, 220), data: True |-- (250, 218), data: True |-- (2048, 2016), data: False |-- (2048, 84), data: (2048, 116) @ (116, 84) |-- (548, 516), data: False |-- (548, 16), data: (548, 48) @ (48, 16) |-- (298, 266), data: True |-- (250, 234), data: True |-- (500, 476), data: False |-- (500, 20), data: (500, 44) @ (44, 20) |-- (250, 230), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (500, 468), data: False |-- (500, 30), data: (500, 62) @ (62, 30) |-- (250, 220), data: True |-- (250, 218), data: True |-- (2048, 2017), data: False |-- (2048, 67), data: (2048, 98) @ (98, 67) |-- (548, 531), data: False |-- (548, 13), data: (548, 30) @ (30, 13) |-- (298, 285), data: True |-- (250, 233), data: True |-- (500, 477), data: False |-- (500, 19), data: (500, 42) @ (42, 19) |-- (250, 231), data: True |-- (250, 227), data: True |-- (500, 473), data: False |-- (500, 25), data: (500, 52) @ (52, 25) |-- (250, 225), data: True |-- (250, 223), data: True |-- (500, 469), data: False |-- (500, 29), data: (500, 60) @ (60, 29) |-- (250, 221), data: True |-- (250, 219), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 1920 - Time: 2.820 Solver_block: 200 / 1920 - Time: 2.529 Solver_block: 300 / 1920 - Time: 2.515 Solver_block: 400 / 1920 - Time: 2.475 Solver_block: 500 / 1920 - Time: 2.518 Solver_block: 600 / 1920 - Time: 2.488 Solver_block: 700 / 1920 - Time: 2.490 Solver_block: 800 / 1920 - Time: 2.489 Solver_block: 900 / 1920 - Time: 2.489 Solver_block: 1000 / 1920 - Time: 2.474 Solver_block: 1100 / 1920 - Time: 2.470 Solver_block: 1200 / 1920 - Time: 2.572 Solver_block: 1300 / 1920 - Time: 2.477 Solver_block: 1400 / 1920 - Time: 2.507 Solver_block: 1500 / 1920 - Time: 2.491 Solver_block: 1600 / 1920 - Time: 2.486 Solver_block: 1700 / 1920 - Time: 2.487 Solver_block: 1800 / 1920 - Time: 2.492 Solver_block: 1900 / 1920 - Time: 2.539 Solver_block: 1920 / 1920 - Time: 0.811 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 50.177 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 9408 Number of blocks in projector: 9408 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: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 219 eigenvectors found. (2) Block: 500 / 500 (2) 221 eigenvectors found. (2) Complementary block size: 60 (2) Compute compressed projector. (2) Use standard solver. (2) 29 eigenvectors found. (1) 469 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 233 eigenvectors found. (2) Block: 548 / 548 (2) 285 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 531 eigenvectors found. (1) Complementary block size: 98 (1) Compute compressed projector. (1) Use standard solver. (1) 67 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 234 eigenvectors found. (2) Block: 548 / 548 (2) 266 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 516 eigenvectors found. (1) Complementary block size: 116 (1) Compute compressed projector. (1) Use standard solver. (1) 84 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 234 eigenvectors found. (2) Block: 548 / 548 (2) 266 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 516 eigenvectors found. (1) Complementary block size: 116 (1) Compute compressed projector. (1) Use standard solver. (1) 84 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 1088 Use submatrix version of eigh solver. (1) Block: 500 / 1088 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1088 / 1088 (2) Block: 250 / 588 (2) 238 eigenvectors found. (2) Block: 500 / 588 (2) 239 eigenvectors found. (2) Block: 588 / 588 (2) 73 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1088 Use submatrix version of eigh solver. (1) Block: 500 / 1088 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1088 / 1088 (2) Block: 250 / 588 (2) 238 eigenvectors found. (2) Block: 500 / 588 (2) 239 eigenvectors found. (2) Block: 588 / 588 (2) 73 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1088 Use submatrix version of eigh solver. (1) Block: 500 / 1088 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1088 / 1088 (2) Block: 250 / 588 (2) 238 eigenvectors found. (2) Block: 500 / 588 (2) 234 eigenvectors found. (2) Block: 588 / 588 (2) 73 eigenvectors found. (2) Complementary block size: 43 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. Tree of FC basis block matrices: - (9408, 9265), data: False |-- (1088, 1072), data: False |-- (1088, 16), data: (1088, 32) @ (32, 16) |-- (588, 572), data: False |-- (588, 27), data: (588, 43) @ (43, 27) |-- (88, 73), data: True |-- (250, 234), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1088, 1072), data: False |-- (1088, 16), data: (1088, 32) @ (32, 16) |-- (588, 572), data: False |-- (588, 22), data: (588, 38) @ (38, 22) |-- (88, 73), data: True |-- (250, 239), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1088, 1072), data: False |-- (1088, 16), data: (1088, 32) @ (32, 16) |-- (588, 572), data: False |-- (588, 22), data: (588, 38) @ (38, 22) |-- (88, 73), data: True |-- (250, 239), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (2048, 2016), data: False |-- (2048, 84), data: (2048, 116) @ (116, 84) |-- (548, 516), data: False |-- (548, 16), data: (548, 48) @ (48, 16) |-- (298, 266), data: True |-- (250, 234), data: True |-- (500, 476), data: False |-- (500, 20), data: (500, 44) @ (44, 20) |-- (250, 230), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (500, 468), data: False |-- (500, 30), data: (500, 62) @ (62, 30) |-- (250, 220), data: True |-- (250, 218), data: True |-- (2048, 2016), data: False |-- (2048, 84), data: (2048, 116) @ (116, 84) |-- (548, 516), data: False |-- (548, 16), data: (548, 48) @ (48, 16) |-- (298, 266), data: True |-- (250, 234), data: True |-- (500, 476), data: False |-- (500, 20), data: (500, 44) @ (44, 20) |-- (250, 230), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (500, 468), data: False |-- (500, 30), data: (500, 62) @ (62, 30) |-- (250, 220), data: True |-- (250, 218), data: True |-- (2048, 2017), data: False |-- (2048, 67), data: (2048, 98) @ (98, 67) |-- (548, 531), data: False |-- (548, 13), data: (548, 30) @ (30, 13) |-- (298, 285), data: True |-- (250, 233), data: True |-- (500, 477), data: False |-- (500, 19), data: (500, 42) @ (42, 19) |-- (250, 231), data: True |-- (250, 227), data: True |-- (500, 473), data: False |-- (500, 25), data: (500, 52) @ (52, 25) |-- (250, 225), data: True |-- (250, 223), data: True |-- (500, 469), data: False |-- (500, 29), data: (500, 60) @ (60, 29) |-- (250, 221), data: True |-- (250, 219), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) 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 07:04:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:04:45]------------------------- 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: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.276540630389203 0.000000000000000 0.000000000000000 b 0.000000000000000 16.996498210000002 0.000000000000000 c -2.114875191860274 0.000000000000000 13.456838136931792 Atomic positions (fractional): 1 Na 0.94876027059008 0.04924371435034 0.78283704337159 22.990 2 Na 0.05123972940992 0.54924371435034 0.71716295662841 22.990 3 Na 0.05123972940992 0.95075628564966 0.21716295662841 22.990 4 Na 0.94876027059008 0.45075628564966 0.28283704337159 22.990 5 Na 0.42623200832008 0.32754786107306 0.26569132184980 22.990 6 Na 0.57376799167992 0.82754786107306 0.23430867815020 22.990 7 Na 0.57376799167992 0.67245213892694 0.73430867815020 22.990 8 Na 0.42623200832008 0.17245213892694 0.76569132184980 22.990 9 Na 0.01374526289167 0.29840000386754 0.78215884916917 22.990 10 Na 0.98625473710833 0.79840000386754 0.71784115083083 22.990 11 Na 0.98625473710833 0.70159999613246 0.21784115083083 22.990 12 Na 0.01374526289167 0.20159999613246 0.28215884916917 22.990 13 Na 0.58038867883187 0.38812943679075 0.52210652532221 22.990 14 Na 0.41961132116813 0.88812943679075 0.97789347467779 22.990 15 Na 0.41961132116813 0.61187056320925 0.47789347467779 22.990 16 Na 0.58038867883187 0.11187056320925 0.02210652532221 22.990 17 Na 0.70576190065817 0.32906181207525 0.00633667673435 22.990 18 Na 0.25027378940468 0.06567224372993 0.50022875511493 22.990 19 Na 0.25027378940468 0.43432775627007 0.00022875511493 22.990 20 Na 0.74972621059532 0.93432775627007 0.49977124488507 22.990 21 Na 0.70576190065817 0.17093818792475 0.50633667673435 22.990 22 Na 0.29423809934183 0.67093818792475 0.99366332326565 22.990 23 Na 0.29423809934183 0.82906181207525 0.49366332326565 22.990 24 Na 0.74972621059532 0.56567224372993 0.99977124488507 22.990 25 Si 0.39553164860742 0.97464037855635 0.73239195715596 28.085 26 Si 0.60446835139258 0.47464037855635 0.76760804284404 28.085 27 Si 0.60446835139258 0.02535962144365 0.26760804284404 28.085 28 Si 0.39553164860742 0.52535962144365 0.23239195715596 28.085 29 Si 0.11766612629479 0.22535178755002 0.02615797326919 28.085 30 Si 0.88233387370521 0.72535178755002 0.47384202673081 28.085 31 Si 0.88233387370521 0.77464821244998 0.97384202673081 28.085 32 Si 0.11766612629479 0.27464821244998 0.52615797326919 28.085 33 Se 0.32607111073841 0.03372633060114 0.86894776588510 78.960 34 Se 0.80130725668731 0.89116537029254 0.88552703743620 78.960 35 Se 0.80130725668731 0.60883462970746 0.38552703743620 78.960 36 Se 0.19869274331268 0.10883462970745 0.11447296256380 78.960 37 Se 0.14164258190101 0.93391992416163 0.62857409387833 78.960 38 Se 0.85835741809899 0.43391992416163 0.87142590612167 78.960 39 Se 0.85835741809899 0.06608007583837 0.37142590612167 78.960 40 Se 0.14164258190101 0.56608007583837 0.12857409387833 78.960 41 Se 0.33880111176129 0.26740527632534 0.93985439501562 78.960 42 Se 0.66119888823871 0.76740527632534 0.56014560498438 78.960 43 Se 0.66119888823871 0.73259472367466 0.06014560498438 78.960 44 Se 0.33880111176129 0.23259472367466 0.43985439501562 78.960 45 Se 0.52128399774903 0.85037040058600 0.77898560822616 78.960 46 Se 0.47871600225097 0.35037040058600 0.72101439177384 78.960 47 Se 0.47871600225097 0.14962959941400 0.22101439177384 78.960 48 Se 0.52128399774903 0.64962959941400 0.27898560822616 78.960 49 Se 0.19869274331268 0.39116537029255 0.61447296256380 78.960 50 Se 0.67392888926159 0.53372633060114 0.63105223411490 78.960 51 Se 0.67392888926159 0.96627366939886 0.13105223411490 78.960 52 Se 0.32607111073841 0.46627366939886 0.36894776588510 78.960 53 Se 0.06067661179140 0.18043938385449 0.63464043770749 78.960 54 Se 0.93932338820860 0.68043938385449 0.86535956229251 78.960 55 Se 0.93932338820860 0.81956061614551 0.36535956229251 78.960 56 Se 0.06067661179140 0.31956061614551 0.13464043770749 78.960 57 Se 0.86439486244813 0.18111669097749 0.92358978359122 78.960 58 Se 0.13560513755187 0.68111669097749 0.57641021640878 78.960 59 Se 0.13560513755187 0.81888330902251 0.07641021640878 78.960 60 Se 0.86439486244813 0.31888330902251 0.42358978359122 78.960 61 Se 0.40421637879132 0.54370829666501 0.84625715533359 78.960 62 Se 0.59578362120868 0.04370829666501 0.65374284466641 78.960 63 Se 0.59578362120868 0.45629170333499 0.15374284466641 78.960 64 Se 0.40421637879132 0.95629170333499 0.34625715533359 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.553081260778406 0.000000000000000 0.000000000000000 b 0.000000000000000 16.996498210000002 0.000000000000000 c -2.114875191860274 0.000000000000000 13.456838136931792 Atomic positions (fractional): 1 Na 0.47438013529504 0.04924371435034 0.78283704337159 22.990 > 1 2 Na 0.97438013529504 0.04924371435034 0.78283704337159 22.990 > 1 3 Na 0.02561986470496 0.54924371435034 0.71716295662841 22.990 > 3 4 Na 0.52561986470496 0.54924371435034 0.71716295662841 22.990 > 3 5 Na 0.02561986470496 0.95075628564966 0.21716295662841 22.990 > 5 6 Na 0.52561986470496 0.95075628564966 0.21716295662841 22.990 > 5 7 Na 0.47438013529504 0.45075628564966 0.28283704337159 22.990 > 7 8 Na 0.97438013529504 0.45075628564966 0.28283704337159 22.990 > 7 9 Na 0.21311600416004 0.32754786107306 0.26569132184980 22.990 > 9 10 Na 0.71311600416004 0.32754786107306 0.26569132184980 22.990 > 9 11 Na 0.28688399583996 0.82754786107306 0.23430867815020 22.990 > 11 12 Na 0.78688399583996 0.82754786107306 0.23430867815020 22.990 > 11 13 Na 0.28688399583996 0.67245213892694 0.73430867815020 22.990 > 13 14 Na 0.78688399583996 0.67245213892694 0.73430867815020 22.990 > 13 15 Na 0.21311600416004 0.17245213892694 0.76569132184980 22.990 > 15 16 Na 0.71311600416004 0.17245213892694 0.76569132184980 22.990 > 15 17 Na 0.00687263144584 0.29840000386754 0.78215884916917 22.990 > 17 18 Na 0.50687263144584 0.29840000386754 0.78215884916917 22.990 > 17 19 Na 0.49312736855416 0.79840000386754 0.71784115083083 22.990 > 19 20 Na 0.99312736855416 0.79840000386754 0.71784115083083 22.990 > 19 21 Na 0.49312736855416 0.70159999613246 0.21784115083083 22.990 > 21 22 Na 0.99312736855416 0.70159999613246 0.21784115083083 22.990 > 21 23 Na 0.00687263144584 0.20159999613246 0.28215884916917 22.990 > 23 24 Na 0.50687263144584 0.20159999613246 0.28215884916917 22.990 > 23 25 Na 0.29019433941594 0.38812943679075 0.52210652532221 22.990 > 25 26 Na 0.79019433941594 0.38812943679075 0.52210652532221 22.990 > 25 27 Na 0.20980566058406 0.88812943679075 0.97789347467779 22.990 > 27 28 Na 0.70980566058406 0.88812943679075 0.97789347467779 22.990 > 27 29 Na 0.20980566058406 0.61187056320925 0.47789347467779 22.990 > 29 30 Na 0.70980566058406 0.61187056320925 0.47789347467779 22.990 > 29 31 Na 0.29019433941594 0.11187056320925 0.02210652532221 22.990 > 31 32 Na 0.79019433941594 0.11187056320925 0.02210652532221 22.990 > 31 33 Na 0.35288095032908 0.32906181207525 0.00633667673435 22.990 > 33 34 Na 0.85288095032908 0.32906181207525 0.00633667673435 22.990 > 33 35 Na 0.12513689470234 0.06567224372993 0.50022875511493 22.990 > 35 36 Na 0.62513689470234 0.06567224372993 0.50022875511493 22.990 > 35 37 Na 0.12513689470234 0.43432775627007 0.00022875511493 22.990 > 37 38 Na 0.62513689470234 0.43432775627007 0.00022875511493 22.990 > 37 39 Na 0.37486310529766 0.93432775627007 0.49977124488507 22.990 > 39 40 Na 0.87486310529766 0.93432775627007 0.49977124488507 22.990 > 39 41 Na 0.35288095032908 0.17093818792475 0.50633667673435 22.990 > 41 42 Na 0.85288095032908 0.17093818792475 0.50633667673435 22.990 > 41 43 Na 0.14711904967092 0.67093818792475 0.99366332326565 22.990 > 43 44 Na 0.64711904967092 0.67093818792475 0.99366332326565 22.990 > 43 45 Na 0.14711904967092 0.82906181207525 0.49366332326565 22.990 > 45 46 Na 0.64711904967092 0.82906181207525 0.49366332326565 22.990 > 45 47 Na 0.37486310529766 0.56567224372993 0.99977124488507 22.990 > 47 48 Na 0.87486310529766 0.56567224372993 0.99977124488507 22.990 > 47 49 Si 0.19776582430371 0.97464037855635 0.73239195715596 28.085 > 49 50 Si 0.69776582430371 0.97464037855635 0.73239195715596 28.085 > 49 51 Si 0.30223417569629 0.47464037855635 0.76760804284404 28.085 > 51 52 Si 0.80223417569629 0.47464037855635 0.76760804284404 28.085 > 51 53 Si 0.30223417569629 0.02535962144365 0.26760804284404 28.085 > 53 54 Si 0.80223417569629 0.02535962144365 0.26760804284404 28.085 > 53 55 Si 0.19776582430371 0.52535962144365 0.23239195715596 28.085 > 55 56 Si 0.69776582430371 0.52535962144365 0.23239195715596 28.085 > 55 57 Si 0.05883306314739 0.22535178755002 0.02615797326919 28.085 > 57 58 Si 0.55883306314739 0.22535178755002 0.02615797326919 28.085 > 57 59 Si 0.44116693685261 0.72535178755002 0.47384202673081 28.085 > 59 60 Si 0.94116693685261 0.72535178755002 0.47384202673081 28.085 > 59 61 Si 0.44116693685261 0.77464821244998 0.97384202673081 28.085 > 61 62 Si 0.94116693685261 0.77464821244998 0.97384202673081 28.085 > 61 63 Si 0.05883306314739 0.27464821244998 0.52615797326919 28.085 > 63 64 Si 0.55883306314739 0.27464821244998 0.52615797326919 28.085 > 63 65 Se 0.16303555536920 0.03372633060114 0.86894776588510 78.960 > 65 66 Se 0.66303555536920 0.03372633060114 0.86894776588510 78.960 > 65 67 Se 0.40065362834366 0.89116537029254 0.88552703743620 78.960 > 67 68 Se 0.90065362834366 0.89116537029254 0.88552703743620 78.960 > 67 69 Se 0.40065362834366 0.60883462970746 0.38552703743620 78.960 > 69 70 Se 0.90065362834366 0.60883462970746 0.38552703743620 78.960 > 69 71 Se 0.09934637165634 0.10883462970745 0.11447296256380 78.960 > 71 72 Se 0.59934637165634 0.10883462970745 0.11447296256380 78.960 > 71 73 Se 0.07082129095051 0.93391992416163 0.62857409387833 78.960 > 73 74 Se 0.57082129095051 0.93391992416163 0.62857409387833 78.960 > 73 75 Se 0.42917870904949 0.43391992416163 0.87142590612167 78.960 > 75 76 Se 0.92917870904949 0.43391992416163 0.87142590612167 78.960 > 75 77 Se 0.42917870904949 0.06608007583837 0.37142590612167 78.960 > 77 78 Se 0.92917870904949 0.06608007583837 0.37142590612167 78.960 > 77 79 Se 0.07082129095051 0.56608007583837 0.12857409387833 78.960 > 79 80 Se 0.57082129095051 0.56608007583837 0.12857409387833 78.960 > 79 81 Se 0.16940055588064 0.26740527632534 0.93985439501562 78.960 > 81 82 Se 0.66940055588064 0.26740527632534 0.93985439501562 78.960 > 81 83 Se 0.33059944411936 0.76740527632534 0.56014560498438 78.960 > 83 84 Se 0.83059944411936 0.76740527632534 0.56014560498438 78.960 > 83 85 Se 0.33059944411936 0.73259472367466 0.06014560498438 78.960 > 85 86 Se 0.83059944411936 0.73259472367466 0.06014560498438 78.960 > 85 87 Se 0.16940055588064 0.23259472367466 0.43985439501562 78.960 > 87 88 Se 0.66940055588064 0.23259472367466 0.43985439501562 78.960 > 87 89 Se 0.26064199887451 0.85037040058600 0.77898560822616 78.960 > 89 90 Se 0.76064199887451 0.85037040058600 0.77898560822616 78.960 > 89 91 Se 0.23935800112549 0.35037040058600 0.72101439177384 78.960 > 91 92 Se 0.73935800112549 0.35037040058600 0.72101439177384 78.960 > 91 93 Se 0.23935800112549 0.14962959941400 0.22101439177384 78.960 > 93 94 Se 0.73935800112549 0.14962959941400 0.22101439177384 78.960 > 93 95 Se 0.26064199887451 0.64962959941400 0.27898560822616 78.960 > 95 96 Se 0.76064199887451 0.64962959941400 0.27898560822616 78.960 > 95 97 Se 0.09934637165634 0.39116537029255 0.61447296256380 78.960 > 97 98 Se 0.59934637165634 0.39116537029255 0.61447296256380 78.960 > 97 99 Se 0.33696444463080 0.53372633060114 0.63105223411490 78.960 > 99 100 Se 0.83696444463080 0.53372633060114 0.63105223411490 78.960 > 99 101 Se 0.33696444463080 0.96627366939886 0.13105223411490 78.960 > 101 102 Se 0.83696444463080 0.96627366939886 0.13105223411490 78.960 > 101 103 Se 0.16303555536920 0.46627366939886 0.36894776588510 78.960 > 103 104 Se 0.66303555536920 0.46627366939886 0.36894776588510 78.960 > 103 105 Se 0.03033830589570 0.18043938385449 0.63464043770749 78.960 > 105 106 Se 0.53033830589570 0.18043938385449 0.63464043770749 78.960 > 105 107 Se 0.46966169410430 0.68043938385449 0.86535956229251 78.960 > 107 108 Se 0.96966169410430 0.68043938385449 0.86535956229251 78.960 > 107 109 Se 0.46966169410430 0.81956061614551 0.36535956229251 78.960 > 109 110 Se 0.96966169410430 0.81956061614551 0.36535956229251 78.960 > 109 111 Se 0.03033830589570 0.31956061614551 0.13464043770749 78.960 > 111 112 Se 0.53033830589570 0.31956061614551 0.13464043770749 78.960 > 111 113 Se 0.43219743122406 0.18111669097749 0.92358978359122 78.960 > 113 114 Se 0.93219743122406 0.18111669097749 0.92358978359122 78.960 > 113 115 Se 0.06780256877594 0.68111669097749 0.57641021640878 78.960 > 115 116 Se 0.56780256877594 0.68111669097749 0.57641021640878 78.960 > 115 117 Se 0.06780256877594 0.81888330902251 0.07641021640878 78.960 > 117 118 Se 0.56780256877594 0.81888330902251 0.07641021640878 78.960 > 117 119 Se 0.43219743122406 0.31888330902251 0.42358978359122 78.960 > 119 120 Se 0.93219743122406 0.31888330902251 0.42358978359122 78.960 > 119 121 Se 0.20210818939566 0.54370829666501 0.84625715533359 78.960 > 121 122 Se 0.70210818939566 0.54370829666501 0.84625715533359 78.960 > 121 123 Se 0.29789181060434 0.04370829666501 0.65374284466641 78.960 > 123 124 Se 0.79789181060434 0.04370829666501 0.65374284466641 78.960 > 123 125 Se 0.29789181060434 0.45629170333499 0.15374284466641 78.960 > 125 126 Se 0.79789181060434 0.45629170333499 0.15374284466641 78.960 > 125 127 Se 0.20210818939566 0.95629170333499 0.34625715533359 78.960 > 127 128 Se 0.70210818939566 0.95629170333499 0.34625715533359 78.960 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9020026 0.0000000 0.3879052 0.0000000 4.7128746 0.0000000 0.3878873 0.0000000 5.0737753 -------------------------- Born effective charges -------------------------- 1 Na 1.3060442 0.1601292 -0.0045803 0.0737178 1.3116324 -0.0107258 -0.1965851 0.0340275 1.0601246 2 Na 1.3060442 -0.1601292 -0.0045803 -0.0737178 1.3116324 0.0107258 -0.1965851 -0.0340275 1.0601246 3 Na 1.3060442 0.1601292 -0.0045803 0.0737178 1.3116324 -0.0107258 -0.1965851 0.0340275 1.0601246 4 Na 1.3060442 -0.1601292 -0.0045803 -0.0737178 1.3116324 0.0107258 -0.1965851 -0.0340275 1.0601246 5 Na 1.0337232 0.1379022 0.0830119 0.1081446 1.4140544 0.0410506 0.2040486 -0.0875126 1.1922194 6 Na 1.0337232 -0.1379022 0.0830119 -0.1081446 1.4140544 -0.0410506 0.2040486 0.0875126 1.1922194 7 Na 1.0337232 0.1379022 0.0830119 0.1081446 1.4140544 0.0410506 0.2040486 -0.0875126 1.1922194 8 Na 1.0337232 -0.1379022 0.0830119 -0.1081446 1.4140544 -0.0410506 0.2040486 0.0875126 1.1922194 9 Na 1.0384336 -0.3006211 -0.2316308 -0.0650889 1.0006439 -0.0953968 -0.1250613 -0.2038753 1.2873172 10 Na 1.0384336 0.3006211 -0.2316308 0.0650889 1.0006439 0.0953968 -0.1250613 0.2038753 1.2873172 11 Na 1.0384336 -0.3006211 -0.2316308 -0.0650889 1.0006439 -0.0953968 -0.1250613 -0.2038753 1.2873172 12 Na 1.0384336 0.3006211 -0.2316308 0.0650889 1.0006439 0.0953968 -0.1250613 0.2038753 1.2873172 13 Na 1.2045307 -0.0382368 -0.2305414 -0.0299655 1.0278974 0.0255697 0.1031098 0.0147485 1.0951942 14 Na 1.2045307 0.0382368 -0.2305414 0.0299655 1.0278974 -0.0255697 0.1031098 -0.0147485 1.0951942 15 Na 1.2045307 -0.0382368 -0.2305414 -0.0299655 1.0278974 0.0255697 0.1031098 0.0147485 1.0951942 16 Na 1.2045307 0.0382368 -0.2305414 0.0299655 1.0278974 -0.0255697 0.1031098 -0.0147485 1.0951942 17 Na 1.3128147 -0.2768579 0.1041967 -0.0933333 1.1625388 0.1107384 -0.1243534 -0.0649522 1.0566410 18 Na 1.1073916 -0.1831570 0.2221133 -0.0980002 1.2380083 -0.1148947 0.1434020 0.0166691 1.3604892 19 Na 1.1073916 0.1831570 0.2221133 0.0980002 1.2380083 0.1148947 0.1434020 -0.0166691 1.3604892 20 Na 1.1073916 -0.1831570 0.2221133 -0.0980002 1.2380083 -0.1148947 0.1434020 0.0166691 1.3604892 21 Na 1.3128147 0.2768579 0.1041967 0.0933333 1.1625388 -0.1107384 -0.1243534 0.0649522 1.0566410 22 Na 1.3128147 -0.2768579 0.1041967 -0.0933333 1.1625388 0.1107384 -0.1243534 -0.0649522 1.0566410 23 Na 1.3128147 0.2768579 0.1041967 0.0933333 1.1625388 -0.1107384 -0.1243534 0.0649522 1.0566410 24 Na 1.1073916 0.1831570 0.2221133 0.0980002 1.2380083 0.1148947 0.1434020 -0.0166691 1.3604892 25 Si 2.3725465 -0.1055636 -0.1149079 0.3115014 2.6491524 0.1968663 -0.0278631 -0.2167655 2.2839335 26 Si 2.3725465 0.1055636 -0.1149079 -0.3115014 2.6491524 -0.1968663 -0.0278631 0.2167655 2.2839335 27 Si 2.3725465 -0.1055636 -0.1149079 0.3115014 2.6491524 0.1968663 -0.0278631 -0.2167655 2.2839335 28 Si 2.3725465 0.1055636 -0.1149079 -0.3115014 2.6491524 -0.1968663 -0.0278631 0.2167655 2.2839335 29 Si 2.0426365 -0.1257392 0.0659477 0.2646730 2.5899148 0.3441802 -0.2404487 -0.1154850 2.3519076 30 Si 2.0426365 0.1257392 0.0659477 -0.2646730 2.5899148 -0.3441802 -0.2404487 0.1154850 2.3519076 31 Si 2.0426365 -0.1257392 0.0659477 0.2646730 2.5899148 0.3441802 -0.2404487 -0.1154850 2.3519076 32 Si 2.0426365 0.1257392 0.0659477 -0.2646730 2.5899148 -0.3441802 -0.2404487 0.1154850 2.3519076 33 Se -1.2789910 0.1451442 0.2988778 0.1047540 -1.5059734 -0.4354972 0.1192033 -0.3302201 -1.7918743 34 Se -0.3924306 0.1544647 0.3195099 0.0714413 -1.3594903 0.2486318 0.3459015 0.4050880 -0.5478480 35 Se -0.3924306 -0.1544647 0.3195099 -0.0714413 -1.3594903 -0.2486318 0.3459015 -0.4050880 -0.5478480 36 Se -0.3924306 0.1544647 0.3195099 0.0714413 -1.3594903 0.2486318 0.3459015 0.4050880 -0.5478480 37 Se -2.1901077 -0.2441629 -0.7705994 -0.1932545 -1.5438112 -0.0780296 -0.8000945 -0.1409151 -1.9135686 38 Se -2.1901077 0.2441629 -0.7705994 0.1932545 -1.5438112 0.0780296 -0.8000945 0.1409151 -1.9135686 39 Se -2.1901077 -0.2441629 -0.7705994 -0.1932545 -1.5438112 -0.0780296 -0.8000945 -0.1409151 -1.9135686 40 Se -2.1901077 0.2441629 -0.7705994 0.1932545 -1.5438112 0.0780296 -0.8000945 0.1409151 -1.9135686 41 Se -1.9232002 -0.0335371 0.3192465 -0.2123956 -1.4693048 -0.0004812 0.4096147 0.0240491 -1.4712241 42 Se -1.9232002 0.0335371 0.3192465 0.2123956 -1.4693048 0.0004812 0.4096147 -0.0240491 -1.4712241 43 Se -1.9232002 -0.0335371 0.3192465 -0.2123956 -1.4693048 -0.0004812 0.4096147 0.0240491 -1.4712241 44 Se -1.9232002 0.0335371 0.3192465 0.2123956 -1.4693048 0.0004812 0.4096147 -0.0240491 -1.4712241 45 Se -0.4235808 0.2809980 0.1557497 0.0952461 -1.5350012 0.0125796 0.2102603 0.0702428 -0.5368733 46 Se -0.4235808 -0.2809980 0.1557497 -0.0952461 -1.5350012 -0.0125796 0.2102603 -0.0702428 -0.5368733 47 Se -0.4235808 0.2809980 0.1557497 0.0952461 -1.5350012 0.0125796 0.2102603 0.0702428 -0.5368733 48 Se -0.4235808 -0.2809980 0.1557497 -0.0952461 -1.5350012 -0.0125796 0.2102603 -0.0702428 -0.5368733 49 Se -0.3924306 -0.1544647 0.3195099 -0.0714413 -1.3594903 -0.2486318 0.3459015 -0.4050880 -0.5478480 50 Se -1.2789910 -0.1451442 0.2988778 -0.1047540 -1.5059734 0.4354972 0.1192033 0.3302201 -1.7918743 51 Se -1.2789910 0.1451442 0.2988778 0.1047540 -1.5059734 -0.4354972 0.1192033 -0.3302201 -1.7918743 52 Se -1.2789910 -0.1451442 0.2988778 -0.1047540 -1.5059734 0.4354972 0.1192033 0.3302201 -1.7918743 53 Se -1.2722179 -0.4195516 0.1976378 -0.2691878 -1.8388137 0.6019343 0.2005970 0.4798339 -1.8498624 54 Se -1.2722179 0.4195516 0.1976378 0.2691878 -1.8388137 -0.6019343 0.2005970 -0.4798339 -1.8498624 55 Se -1.2722179 -0.4195516 0.1976378 -0.2691878 -1.8388137 0.6019343 0.2005970 0.4798339 -1.8498624 56 Se -1.2722179 0.4195516 0.1976378 0.2691878 -1.8388137 -0.6019343 0.2005970 -0.4798339 -1.8498624 57 Se -2.1237988 -0.0773471 -0.7920323 -0.1980798 -1.4976825 -0.0809428 -0.6495630 -0.0253426 -1.9125880 58 Se -2.1237988 0.0773471 -0.7920323 0.1980798 -1.4976825 0.0809428 -0.6495630 0.0253426 -1.9125880 59 Se -2.1237988 -0.0773471 -0.7920323 -0.1980798 -1.4976825 -0.0809428 -0.6495630 -0.0253426 -1.9125880 60 Se -2.1237988 0.0773471 -0.7920323 0.1980798 -1.4976825 0.0809428 -0.6495630 0.0253426 -1.9125880 61 Se -1.8137939 0.3147015 0.3780008 0.4427279 -1.6437651 -0.3785755 0.4278318 -0.3507923 -1.6639878 62 Se -1.8137939 -0.3147015 0.3780008 -0.4427279 -1.6437651 0.3785755 0.4278318 0.3507923 -1.6639878 63 Se -1.8137939 0.3147015 0.3780008 0.4427279 -1.6437651 -0.3785755 0.4278318 -0.3507923 -1.6639878 64 Se -1.8137939 -0.3147015 0.3780008 -0.4427279 -1.6437651 0.3785755 0.4278318 0.3507923 -1.6639878 ---------------------------------------------------------------------------- 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] [-0.0016 0.0000 0.0099] [ 0.0016 0.0000 -0.0099] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0016 0.0000 0.0099] [ 0.0016 0.0000 -0.0099] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0016 0.0000 0.0099] [ 0.0016 0.0000 -0.0099] Computing fc3[ 25, 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] [-0.0016 0.0000 0.0099] [ 0.0016 0.0000 -0.0099] 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] [-0.0016 0.0000 0.0099] [ 0.0016 0.0000 -0.0099] Computing fc3[ 35, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0016 0.0000 0.0099] [ 0.0016 0.0000 -0.0099] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0016 0.0000 0.0099] [ 0.0016 0.0000 -0.0099] Computing fc3[ 57, 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] [-0.0016 0.0000 0.0099] [ 0.0016 0.0000 -0.0099] 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] [-0.0016 0.0000 0.0099] [ 0.0016 0.0000 -0.0099] Computing fc3[ 67, 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] [-0.0016 0.0000 0.0099] [ 0.0016 0.0000 -0.0099] Computing fc3[ 73, 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] [-0.0016 0.0000 0.0099] [ 0.0016 0.0000 -0.0099] 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] [-0.0016 0.0000 0.0099] [ 0.0016 0.0000 -0.0099] 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] [-0.0016 0.0000 0.0099] [ 0.0016 0.0000 -0.0099] Computing fc3[ 105, 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] [-0.0016 0.0000 0.0099] [ 0.0016 0.0000 -0.0099] Computing fc3[ 113, 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] [-0.0016 0.0000 0.0099] [ 0.0016 0.0000 -0.0099] Computing fc3[ 121, 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] [-0.0016 0.0000 0.0099] [ 0.0016 0.0000 -0.0099] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) 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 07:06:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:06:15]------------------------- 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: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.276540630389203 0.000000000000000 0.000000000000000 b 0.000000000000000 16.996498210000002 0.000000000000000 c -2.114875191860274 0.000000000000000 13.456838136931792 Atomic positions (fractional): 1 Na 0.94876027059008 0.04924371435034 0.78283704337159 22.990 2 Na 0.05123972940992 0.54924371435034 0.71716295662841 22.990 3 Na 0.05123972940992 0.95075628564966 0.21716295662841 22.990 4 Na 0.94876027059008 0.45075628564966 0.28283704337159 22.990 5 Na 0.42623200832008 0.32754786107306 0.26569132184980 22.990 6 Na 0.57376799167992 0.82754786107306 0.23430867815020 22.990 7 Na 0.57376799167992 0.67245213892694 0.73430867815020 22.990 8 Na 0.42623200832008 0.17245213892694 0.76569132184980 22.990 9 Na 0.01374526289167 0.29840000386754 0.78215884916917 22.990 10 Na 0.98625473710833 0.79840000386754 0.71784115083083 22.990 11 Na 0.98625473710833 0.70159999613246 0.21784115083083 22.990 12 Na 0.01374526289167 0.20159999613246 0.28215884916917 22.990 13 Na 0.58038867883187 0.38812943679075 0.52210652532221 22.990 14 Na 0.41961132116813 0.88812943679075 0.97789347467779 22.990 15 Na 0.41961132116813 0.61187056320925 0.47789347467779 22.990 16 Na 0.58038867883187 0.11187056320925 0.02210652532221 22.990 17 Na 0.70576190065817 0.32906181207525 0.00633667673435 22.990 18 Na 0.25027378940468 0.06567224372993 0.50022875511493 22.990 19 Na 0.25027378940468 0.43432775627007 0.00022875511493 22.990 20 Na 0.74972621059532 0.93432775627007 0.49977124488507 22.990 21 Na 0.70576190065817 0.17093818792475 0.50633667673435 22.990 22 Na 0.29423809934183 0.67093818792475 0.99366332326565 22.990 23 Na 0.29423809934183 0.82906181207525 0.49366332326565 22.990 24 Na 0.74972621059532 0.56567224372993 0.99977124488507 22.990 25 Si 0.39553164860742 0.97464037855635 0.73239195715596 28.085 26 Si 0.60446835139258 0.47464037855635 0.76760804284404 28.085 27 Si 0.60446835139258 0.02535962144365 0.26760804284404 28.085 28 Si 0.39553164860742 0.52535962144365 0.23239195715596 28.085 29 Si 0.11766612629479 0.22535178755002 0.02615797326919 28.085 30 Si 0.88233387370521 0.72535178755002 0.47384202673081 28.085 31 Si 0.88233387370521 0.77464821244998 0.97384202673081 28.085 32 Si 0.11766612629479 0.27464821244998 0.52615797326919 28.085 33 Se 0.32607111073841 0.03372633060114 0.86894776588510 78.960 34 Se 0.80130725668731 0.89116537029254 0.88552703743620 78.960 35 Se 0.80130725668731 0.60883462970746 0.38552703743620 78.960 36 Se 0.19869274331268 0.10883462970745 0.11447296256380 78.960 37 Se 0.14164258190101 0.93391992416163 0.62857409387833 78.960 38 Se 0.85835741809899 0.43391992416163 0.87142590612167 78.960 39 Se 0.85835741809899 0.06608007583837 0.37142590612167 78.960 40 Se 0.14164258190101 0.56608007583837 0.12857409387833 78.960 41 Se 0.33880111176129 0.26740527632534 0.93985439501562 78.960 42 Se 0.66119888823871 0.76740527632534 0.56014560498438 78.960 43 Se 0.66119888823871 0.73259472367466 0.06014560498438 78.960 44 Se 0.33880111176129 0.23259472367466 0.43985439501562 78.960 45 Se 0.52128399774903 0.85037040058600 0.77898560822616 78.960 46 Se 0.47871600225097 0.35037040058600 0.72101439177384 78.960 47 Se 0.47871600225097 0.14962959941400 0.22101439177384 78.960 48 Se 0.52128399774903 0.64962959941400 0.27898560822616 78.960 49 Se 0.19869274331268 0.39116537029255 0.61447296256380 78.960 50 Se 0.67392888926159 0.53372633060114 0.63105223411490 78.960 51 Se 0.67392888926159 0.96627366939886 0.13105223411490 78.960 52 Se 0.32607111073841 0.46627366939886 0.36894776588510 78.960 53 Se 0.06067661179140 0.18043938385449 0.63464043770749 78.960 54 Se 0.93932338820860 0.68043938385449 0.86535956229251 78.960 55 Se 0.93932338820860 0.81956061614551 0.36535956229251 78.960 56 Se 0.06067661179140 0.31956061614551 0.13464043770749 78.960 57 Se 0.86439486244813 0.18111669097749 0.92358978359122 78.960 58 Se 0.13560513755187 0.68111669097749 0.57641021640878 78.960 59 Se 0.13560513755187 0.81888330902251 0.07641021640878 78.960 60 Se 0.86439486244813 0.31888330902251 0.42358978359122 78.960 61 Se 0.40421637879132 0.54370829666501 0.84625715533359 78.960 62 Se 0.59578362120868 0.04370829666501 0.65374284466641 78.960 63 Se 0.59578362120868 0.45629170333499 0.15374284466641 78.960 64 Se 0.40421637879132 0.95629170333499 0.34625715533359 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.553081260778406 0.000000000000000 0.000000000000000 b 0.000000000000000 16.996498210000002 0.000000000000000 c -2.114875191860274 0.000000000000000 13.456838136931792 Atomic positions (fractional): 1 Na 0.47438013529504 0.04924371435034 0.78283704337159 22.990 > 1 2 Na 0.97438013529504 0.04924371435034 0.78283704337159 22.990 > 1 3 Na 0.02561986470496 0.54924371435034 0.71716295662841 22.990 > 3 4 Na 0.52561986470496 0.54924371435034 0.71716295662841 22.990 > 3 5 Na 0.02561986470496 0.95075628564966 0.21716295662841 22.990 > 5 6 Na 0.52561986470496 0.95075628564966 0.21716295662841 22.990 > 5 7 Na 0.47438013529504 0.45075628564966 0.28283704337159 22.990 > 7 8 Na 0.97438013529504 0.45075628564966 0.28283704337159 22.990 > 7 9 Na 0.21311600416004 0.32754786107306 0.26569132184980 22.990 > 9 10 Na 0.71311600416004 0.32754786107306 0.26569132184980 22.990 > 9 11 Na 0.28688399583996 0.82754786107306 0.23430867815020 22.990 > 11 12 Na 0.78688399583996 0.82754786107306 0.23430867815020 22.990 > 11 13 Na 0.28688399583996 0.67245213892694 0.73430867815020 22.990 > 13 14 Na 0.78688399583996 0.67245213892694 0.73430867815020 22.990 > 13 15 Na 0.21311600416004 0.17245213892694 0.76569132184980 22.990 > 15 16 Na 0.71311600416004 0.17245213892694 0.76569132184980 22.990 > 15 17 Na 0.00687263144584 0.29840000386754 0.78215884916917 22.990 > 17 18 Na 0.50687263144584 0.29840000386754 0.78215884916917 22.990 > 17 19 Na 0.49312736855416 0.79840000386754 0.71784115083083 22.990 > 19 20 Na 0.99312736855416 0.79840000386754 0.71784115083083 22.990 > 19 21 Na 0.49312736855416 0.70159999613246 0.21784115083083 22.990 > 21 22 Na 0.99312736855416 0.70159999613246 0.21784115083083 22.990 > 21 23 Na 0.00687263144584 0.20159999613246 0.28215884916917 22.990 > 23 24 Na 0.50687263144584 0.20159999613246 0.28215884916917 22.990 > 23 25 Na 0.29019433941594 0.38812943679075 0.52210652532221 22.990 > 25 26 Na 0.79019433941594 0.38812943679075 0.52210652532221 22.990 > 25 27 Na 0.20980566058406 0.88812943679075 0.97789347467779 22.990 > 27 28 Na 0.70980566058406 0.88812943679075 0.97789347467779 22.990 > 27 29 Na 0.20980566058406 0.61187056320925 0.47789347467779 22.990 > 29 30 Na 0.70980566058406 0.61187056320925 0.47789347467779 22.990 > 29 31 Na 0.29019433941594 0.11187056320925 0.02210652532221 22.990 > 31 32 Na 0.79019433941594 0.11187056320925 0.02210652532221 22.990 > 31 33 Na 0.35288095032908 0.32906181207525 0.00633667673435 22.990 > 33 34 Na 0.85288095032908 0.32906181207525 0.00633667673435 22.990 > 33 35 Na 0.12513689470234 0.06567224372993 0.50022875511493 22.990 > 35 36 Na 0.62513689470234 0.06567224372993 0.50022875511493 22.990 > 35 37 Na 0.12513689470234 0.43432775627007 0.00022875511493 22.990 > 37 38 Na 0.62513689470234 0.43432775627007 0.00022875511493 22.990 > 37 39 Na 0.37486310529766 0.93432775627007 0.49977124488507 22.990 > 39 40 Na 0.87486310529766 0.93432775627007 0.49977124488507 22.990 > 39 41 Na 0.35288095032908 0.17093818792475 0.50633667673435 22.990 > 41 42 Na 0.85288095032908 0.17093818792475 0.50633667673435 22.990 > 41 43 Na 0.14711904967092 0.67093818792475 0.99366332326565 22.990 > 43 44 Na 0.64711904967092 0.67093818792475 0.99366332326565 22.990 > 43 45 Na 0.14711904967092 0.82906181207525 0.49366332326565 22.990 > 45 46 Na 0.64711904967092 0.82906181207525 0.49366332326565 22.990 > 45 47 Na 0.37486310529766 0.56567224372993 0.99977124488507 22.990 > 47 48 Na 0.87486310529766 0.56567224372993 0.99977124488507 22.990 > 47 49 Si 0.19776582430371 0.97464037855635 0.73239195715596 28.085 > 49 50 Si 0.69776582430371 0.97464037855635 0.73239195715596 28.085 > 49 51 Si 0.30223417569629 0.47464037855635 0.76760804284404 28.085 > 51 52 Si 0.80223417569629 0.47464037855635 0.76760804284404 28.085 > 51 53 Si 0.30223417569629 0.02535962144365 0.26760804284404 28.085 > 53 54 Si 0.80223417569629 0.02535962144365 0.26760804284404 28.085 > 53 55 Si 0.19776582430371 0.52535962144365 0.23239195715596 28.085 > 55 56 Si 0.69776582430371 0.52535962144365 0.23239195715596 28.085 > 55 57 Si 0.05883306314739 0.22535178755002 0.02615797326919 28.085 > 57 58 Si 0.55883306314739 0.22535178755002 0.02615797326919 28.085 > 57 59 Si 0.44116693685261 0.72535178755002 0.47384202673081 28.085 > 59 60 Si 0.94116693685261 0.72535178755002 0.47384202673081 28.085 > 59 61 Si 0.44116693685261 0.77464821244998 0.97384202673081 28.085 > 61 62 Si 0.94116693685261 0.77464821244998 0.97384202673081 28.085 > 61 63 Si 0.05883306314739 0.27464821244998 0.52615797326919 28.085 > 63 64 Si 0.55883306314739 0.27464821244998 0.52615797326919 28.085 > 63 65 Se 0.16303555536920 0.03372633060114 0.86894776588510 78.960 > 65 66 Se 0.66303555536920 0.03372633060114 0.86894776588510 78.960 > 65 67 Se 0.40065362834366 0.89116537029254 0.88552703743620 78.960 > 67 68 Se 0.90065362834366 0.89116537029254 0.88552703743620 78.960 > 67 69 Se 0.40065362834366 0.60883462970746 0.38552703743620 78.960 > 69 70 Se 0.90065362834366 0.60883462970746 0.38552703743620 78.960 > 69 71 Se 0.09934637165634 0.10883462970745 0.11447296256380 78.960 > 71 72 Se 0.59934637165634 0.10883462970745 0.11447296256380 78.960 > 71 73 Se 0.07082129095051 0.93391992416163 0.62857409387833 78.960 > 73 74 Se 0.57082129095051 0.93391992416163 0.62857409387833 78.960 > 73 75 Se 0.42917870904949 0.43391992416163 0.87142590612167 78.960 > 75 76 Se 0.92917870904949 0.43391992416163 0.87142590612167 78.960 > 75 77 Se 0.42917870904949 0.06608007583837 0.37142590612167 78.960 > 77 78 Se 0.92917870904949 0.06608007583837 0.37142590612167 78.960 > 77 79 Se 0.07082129095051 0.56608007583837 0.12857409387833 78.960 > 79 80 Se 0.57082129095051 0.56608007583837 0.12857409387833 78.960 > 79 81 Se 0.16940055588064 0.26740527632534 0.93985439501562 78.960 > 81 82 Se 0.66940055588064 0.26740527632534 0.93985439501562 78.960 > 81 83 Se 0.33059944411936 0.76740527632534 0.56014560498438 78.960 > 83 84 Se 0.83059944411936 0.76740527632534 0.56014560498438 78.960 > 83 85 Se 0.33059944411936 0.73259472367466 0.06014560498438 78.960 > 85 86 Se 0.83059944411936 0.73259472367466 0.06014560498438 78.960 > 85 87 Se 0.16940055588064 0.23259472367466 0.43985439501562 78.960 > 87 88 Se 0.66940055588064 0.23259472367466 0.43985439501562 78.960 > 87 89 Se 0.26064199887451 0.85037040058600 0.77898560822616 78.960 > 89 90 Se 0.76064199887451 0.85037040058600 0.77898560822616 78.960 > 89 91 Se 0.23935800112549 0.35037040058600 0.72101439177384 78.960 > 91 92 Se 0.73935800112549 0.35037040058600 0.72101439177384 78.960 > 91 93 Se 0.23935800112549 0.14962959941400 0.22101439177384 78.960 > 93 94 Se 0.73935800112549 0.14962959941400 0.22101439177384 78.960 > 93 95 Se 0.26064199887451 0.64962959941400 0.27898560822616 78.960 > 95 96 Se 0.76064199887451 0.64962959941400 0.27898560822616 78.960 > 95 97 Se 0.09934637165634 0.39116537029255 0.61447296256380 78.960 > 97 98 Se 0.59934637165634 0.39116537029255 0.61447296256380 78.960 > 97 99 Se 0.33696444463080 0.53372633060114 0.63105223411490 78.960 > 99 100 Se 0.83696444463080 0.53372633060114 0.63105223411490 78.960 > 99 101 Se 0.33696444463080 0.96627366939886 0.13105223411490 78.960 > 101 102 Se 0.83696444463080 0.96627366939886 0.13105223411490 78.960 > 101 103 Se 0.16303555536920 0.46627366939886 0.36894776588510 78.960 > 103 104 Se 0.66303555536920 0.46627366939886 0.36894776588510 78.960 > 103 105 Se 0.03033830589570 0.18043938385449 0.63464043770749 78.960 > 105 106 Se 0.53033830589570 0.18043938385449 0.63464043770749 78.960 > 105 107 Se 0.46966169410430 0.68043938385449 0.86535956229251 78.960 > 107 108 Se 0.96966169410430 0.68043938385449 0.86535956229251 78.960 > 107 109 Se 0.46966169410430 0.81956061614551 0.36535956229251 78.960 > 109 110 Se 0.96966169410430 0.81956061614551 0.36535956229251 78.960 > 109 111 Se 0.03033830589570 0.31956061614551 0.13464043770749 78.960 > 111 112 Se 0.53033830589570 0.31956061614551 0.13464043770749 78.960 > 111 113 Se 0.43219743122406 0.18111669097749 0.92358978359122 78.960 > 113 114 Se 0.93219743122406 0.18111669097749 0.92358978359122 78.960 > 113 115 Se 0.06780256877594 0.68111669097749 0.57641021640878 78.960 > 115 116 Se 0.56780256877594 0.68111669097749 0.57641021640878 78.960 > 115 117 Se 0.06780256877594 0.81888330902251 0.07641021640878 78.960 > 117 118 Se 0.56780256877594 0.81888330902251 0.07641021640878 78.960 > 117 119 Se 0.43219743122406 0.31888330902251 0.42358978359122 78.960 > 119 120 Se 0.93219743122406 0.31888330902251 0.42358978359122 78.960 > 119 121 Se 0.20210818939566 0.54370829666501 0.84625715533359 78.960 > 121 122 Se 0.70210818939566 0.54370829666501 0.84625715533359 78.960 > 121 123 Se 0.29789181060434 0.04370829666501 0.65374284466641 78.960 > 123 124 Se 0.79789181060434 0.04370829666501 0.65374284466641 78.960 > 123 125 Se 0.29789181060434 0.45629170333499 0.15374284466641 78.960 > 125 126 Se 0.79789181060434 0.45629170333499 0.15374284466641 78.960 > 125 127 Se 0.20210818939566 0.95629170333499 0.34625715533359 78.960 > 127 128 Se 0.70210818939566 0.95629170333499 0.34625715533359 78.960 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.9020026 0.0000000 0.3879052 0.0000000 4.7128746 0.0000000 0.3878873 0.0000000 5.0737753 -------------------------- Born effective charges -------------------------- 1 Na 1.3060442 0.1601292 -0.0045803 0.0737178 1.3116324 -0.0107258 -0.1965851 0.0340275 1.0601246 2 Na 1.3060442 -0.1601292 -0.0045803 -0.0737178 1.3116324 0.0107258 -0.1965851 -0.0340275 1.0601246 3 Na 1.3060442 0.1601292 -0.0045803 0.0737178 1.3116324 -0.0107258 -0.1965851 0.0340275 1.0601246 4 Na 1.3060442 -0.1601292 -0.0045803 -0.0737178 1.3116324 0.0107258 -0.1965851 -0.0340275 1.0601246 5 Na 1.0337232 0.1379022 0.0830119 0.1081446 1.4140544 0.0410506 0.2040486 -0.0875126 1.1922194 6 Na 1.0337232 -0.1379022 0.0830119 -0.1081446 1.4140544 -0.0410506 0.2040486 0.0875126 1.1922194 7 Na 1.0337232 0.1379022 0.0830119 0.1081446 1.4140544 0.0410506 0.2040486 -0.0875126 1.1922194 8 Na 1.0337232 -0.1379022 0.0830119 -0.1081446 1.4140544 -0.0410506 0.2040486 0.0875126 1.1922194 9 Na 1.0384336 -0.3006211 -0.2316308 -0.0650889 1.0006439 -0.0953968 -0.1250613 -0.2038753 1.2873172 10 Na 1.0384336 0.3006211 -0.2316308 0.0650889 1.0006439 0.0953968 -0.1250613 0.2038753 1.2873172 11 Na 1.0384336 -0.3006211 -0.2316308 -0.0650889 1.0006439 -0.0953968 -0.1250613 -0.2038753 1.2873172 12 Na 1.0384336 0.3006211 -0.2316308 0.0650889 1.0006439 0.0953968 -0.1250613 0.2038753 1.2873172 13 Na 1.2045307 -0.0382368 -0.2305414 -0.0299655 1.0278974 0.0255697 0.1031098 0.0147485 1.0951942 14 Na 1.2045307 0.0382368 -0.2305414 0.0299655 1.0278974 -0.0255697 0.1031098 -0.0147485 1.0951942 15 Na 1.2045307 -0.0382368 -0.2305414 -0.0299655 1.0278974 0.0255697 0.1031098 0.0147485 1.0951942 16 Na 1.2045307 0.0382368 -0.2305414 0.0299655 1.0278974 -0.0255697 0.1031098 -0.0147485 1.0951942 17 Na 1.3128147 -0.2768579 0.1041967 -0.0933333 1.1625388 0.1107384 -0.1243534 -0.0649522 1.0566410 18 Na 1.1073916 -0.1831570 0.2221133 -0.0980002 1.2380083 -0.1148947 0.1434020 0.0166691 1.3604892 19 Na 1.1073916 0.1831570 0.2221133 0.0980002 1.2380083 0.1148947 0.1434020 -0.0166691 1.3604892 20 Na 1.1073916 -0.1831570 0.2221133 -0.0980002 1.2380083 -0.1148947 0.1434020 0.0166691 1.3604892 21 Na 1.3128147 0.2768579 0.1041967 0.0933333 1.1625388 -0.1107384 -0.1243534 0.0649522 1.0566410 22 Na 1.3128147 -0.2768579 0.1041967 -0.0933333 1.1625388 0.1107384 -0.1243534 -0.0649522 1.0566410 23 Na 1.3128147 0.2768579 0.1041967 0.0933333 1.1625388 -0.1107384 -0.1243534 0.0649522 1.0566410 24 Na 1.1073916 0.1831570 0.2221133 0.0980002 1.2380083 0.1148947 0.1434020 -0.0166691 1.3604892 25 Si 2.3725465 -0.1055636 -0.1149079 0.3115014 2.6491524 0.1968663 -0.0278631 -0.2167655 2.2839335 26 Si 2.3725465 0.1055636 -0.1149079 -0.3115014 2.6491524 -0.1968663 -0.0278631 0.2167655 2.2839335 27 Si 2.3725465 -0.1055636 -0.1149079 0.3115014 2.6491524 0.1968663 -0.0278631 -0.2167655 2.2839335 28 Si 2.3725465 0.1055636 -0.1149079 -0.3115014 2.6491524 -0.1968663 -0.0278631 0.2167655 2.2839335 29 Si 2.0426365 -0.1257392 0.0659477 0.2646730 2.5899148 0.3441802 -0.2404487 -0.1154850 2.3519076 30 Si 2.0426365 0.1257392 0.0659477 -0.2646730 2.5899148 -0.3441802 -0.2404487 0.1154850 2.3519076 31 Si 2.0426365 -0.1257392 0.0659477 0.2646730 2.5899148 0.3441802 -0.2404487 -0.1154850 2.3519076 32 Si 2.0426365 0.1257392 0.0659477 -0.2646730 2.5899148 -0.3441802 -0.2404487 0.1154850 2.3519076 33 Se -1.2789910 0.1451442 0.2988778 0.1047540 -1.5059734 -0.4354972 0.1192033 -0.3302201 -1.7918743 34 Se -0.3924306 0.1544647 0.3195099 0.0714413 -1.3594903 0.2486318 0.3459015 0.4050880 -0.5478480 35 Se -0.3924306 -0.1544647 0.3195099 -0.0714413 -1.3594903 -0.2486318 0.3459015 -0.4050880 -0.5478480 36 Se -0.3924306 0.1544647 0.3195099 0.0714413 -1.3594903 0.2486318 0.3459015 0.4050880 -0.5478480 37 Se -2.1901077 -0.2441629 -0.7705994 -0.1932545 -1.5438112 -0.0780296 -0.8000945 -0.1409151 -1.9135686 38 Se -2.1901077 0.2441629 -0.7705994 0.1932545 -1.5438112 0.0780296 -0.8000945 0.1409151 -1.9135686 39 Se -2.1901077 -0.2441629 -0.7705994 -0.1932545 -1.5438112 -0.0780296 -0.8000945 -0.1409151 -1.9135686 40 Se -2.1901077 0.2441629 -0.7705994 0.1932545 -1.5438112 0.0780296 -0.8000945 0.1409151 -1.9135686 41 Se -1.9232002 -0.0335371 0.3192465 -0.2123956 -1.4693048 -0.0004812 0.4096147 0.0240491 -1.4712241 42 Se -1.9232002 0.0335371 0.3192465 0.2123956 -1.4693048 0.0004812 0.4096147 -0.0240491 -1.4712241 43 Se -1.9232002 -0.0335371 0.3192465 -0.2123956 -1.4693048 -0.0004812 0.4096147 0.0240491 -1.4712241 44 Se -1.9232002 0.0335371 0.3192465 0.2123956 -1.4693048 0.0004812 0.4096147 -0.0240491 -1.4712241 45 Se -0.4235808 0.2809980 0.1557497 0.0952461 -1.5350012 0.0125796 0.2102603 0.0702428 -0.5368733 46 Se -0.4235808 -0.2809980 0.1557497 -0.0952461 -1.5350012 -0.0125796 0.2102603 -0.0702428 -0.5368733 47 Se -0.4235808 0.2809980 0.1557497 0.0952461 -1.5350012 0.0125796 0.2102603 0.0702428 -0.5368733 48 Se -0.4235808 -0.2809980 0.1557497 -0.0952461 -1.5350012 -0.0125796 0.2102603 -0.0702428 -0.5368733 49 Se -0.3924306 -0.1544647 0.3195099 -0.0714413 -1.3594903 -0.2486318 0.3459015 -0.4050880 -0.5478480 50 Se -1.2789910 -0.1451442 0.2988778 -0.1047540 -1.5059734 0.4354972 0.1192033 0.3302201 -1.7918743 51 Se -1.2789910 0.1451442 0.2988778 0.1047540 -1.5059734 -0.4354972 0.1192033 -0.3302201 -1.7918743 52 Se -1.2789910 -0.1451442 0.2988778 -0.1047540 -1.5059734 0.4354972 0.1192033 0.3302201 -1.7918743 53 Se -1.2722179 -0.4195516 0.1976378 -0.2691878 -1.8388137 0.6019343 0.2005970 0.4798339 -1.8498624 54 Se -1.2722179 0.4195516 0.1976378 0.2691878 -1.8388137 -0.6019343 0.2005970 -0.4798339 -1.8498624 55 Se -1.2722179 -0.4195516 0.1976378 -0.2691878 -1.8388137 0.6019343 0.2005970 0.4798339 -1.8498624 56 Se -1.2722179 0.4195516 0.1976378 0.2691878 -1.8388137 -0.6019343 0.2005970 -0.4798339 -1.8498624 57 Se -2.1237988 -0.0773471 -0.7920323 -0.1980798 -1.4976825 -0.0809428 -0.6495630 -0.0253426 -1.9125880 58 Se -2.1237988 0.0773471 -0.7920323 0.1980798 -1.4976825 0.0809428 -0.6495630 0.0253426 -1.9125880 59 Se -2.1237988 -0.0773471 -0.7920323 -0.1980798 -1.4976825 -0.0809428 -0.6495630 -0.0253426 -1.9125880 60 Se -2.1237988 0.0773471 -0.7920323 0.1980798 -1.4976825 0.0809428 -0.6495630 0.0253426 -1.9125880 61 Se -1.8137939 0.3147015 0.3780008 0.4427279 -1.6437651 -0.3785755 0.4278318 -0.3507923 -1.6639878 62 Se -1.8137939 -0.3147015 0.3780008 -0.4427279 -1.6437651 0.3785755 0.4278318 0.3507923 -1.6639878 63 Se -1.8137939 0.3147015 0.3780008 0.4427279 -1.6437651 -0.3785755 0.4278318 -0.3507923 -1.6639878 64 Se -1.8137939 -0.3147015 0.3780008 -0.4427279 -1.6437651 0.3785755 0.4278318 0.3507923 -1.6639878 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 3 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: 0.35, Number of G-points: 309, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.752 ( 0.000 0.000 0.000) 0.000 0.783 ( 0.000 0.000 0.000) 0.000 0.819 ( 0.000 0.000 0.000) 0.000 0.965 ( 0.000 0.000 0.000) 0.000 1.015 ( 0.000 0.000 0.000) 0.000 1.069 ( 0.000 0.000 0.000) 0.000 1.080 ( 0.000 0.000 0.000) 0.000 1.166 ( 0.000 0.000 0.000) 0.000 1.173 ( 0.000 0.000 0.000) 0.000 1.176 ( 0.000 0.000 0.000) 0.000 1.229 ( 0.000 0.000 0.000) 0.000 1.242 ( 0.000 0.000 0.000) 0.000 1.255 ( 0.000 0.000 0.000) 0.000 1.348 ( 0.000 0.000 0.000) 0.000 1.357 ( 0.000 0.000 0.000) 0.000 1.361 ( 0.000 0.000 0.000) 0.000 1.380 ( 0.000 0.000 0.000) 0.000 1.441 ( 0.000 0.000 0.000) 0.000 1.481 ( 0.000 0.000 0.000) 0.000 1.490 ( 0.000 0.000 0.000) 0.000 1.495 ( 0.000 0.000 0.000) 0.000 1.511 ( 0.000 0.000 0.000) 0.000 1.532 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.633 ( 0.000 0.000 0.000) 0.000 1.634 ( 0.000 0.000 0.000) 0.000 1.654 ( 0.000 0.000 0.000) 0.000 1.655 ( 0.000 0.000 0.000) 0.000 1.715 ( 0.000 0.000 0.000) 0.000 1.774 ( 0.000 0.000 0.000) 0.000 1.777 ( 0.000 0.000 0.000) 0.000 1.778 ( 0.000 0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 1.908 ( 0.000 0.000 0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 1.955 ( 0.000 0.000 0.000) 0.000 2.039 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.124 ( 0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 0.000) 0.000 2.244 ( 0.000 0.000 0.000) 0.000 2.279 ( 0.000 0.000 0.000) 0.000 2.287 ( 0.000 0.000 0.000) 0.000 2.294 ( 0.000 0.000 0.000) 0.000 2.365 ( 0.000 0.000 0.000) 0.000 2.391 ( 0.000 0.000 0.000) 0.000 2.393 ( 0.000 0.000 0.000) 0.000 2.428 ( 0.000 0.000 0.000) 0.000 2.452 ( 0.000 0.000 0.000) 0.000 2.503 ( 0.000 0.000 0.000) 0.000 2.537 ( 0.000 0.000 0.000) 0.000 2.563 ( 0.000 0.000 0.000) 0.000 2.591 ( 0.000 0.000 0.000) 0.000 2.595 ( 0.000 0.000 0.000) 0.000 2.619 ( 0.000 0.000 0.000) 0.000 2.769 ( 0.000 0.000 0.000) 0.000 2.799 ( 0.000 0.000 0.000) 0.000 2.838 ( 0.000 0.000 0.000) 0.000 2.855 ( 0.000 0.000 0.000) 0.000 2.868 ( 0.000 0.000 0.000) 0.000 2.938 ( 0.000 0.000 0.000) 0.000 2.957 ( 0.000 0.000 0.000) 0.000 2.969 ( 0.000 0.000 0.000) 0.000 2.988 ( 0.000 0.000 0.000) 0.000 3.040 ( 0.000 0.000 0.000) 0.000 3.073 ( 0.000 0.000 0.000) 0.000 3.088 ( 0.000 0.000 0.000) 0.000 3.136 ( 0.000 0.000 0.000) 0.000 3.148 ( 0.000 0.000 0.000) 0.000 3.155 ( 0.000 0.000 0.000) 0.000 3.167 ( 0.000 0.000 0.000) 0.000 3.181 ( 0.000 0.000 0.000) 0.000 3.242 ( 0.000 0.000 0.000) 0.000 3.248 ( 0.000 0.000 0.000) 0.000 3.303 ( 0.000 0.000 0.000) 0.000 3.323 ( 0.000 0.000 0.000) 0.000 3.345 ( 0.000 0.000 0.000) 0.000 3.347 ( 0.000 0.000 0.000) 0.000 3.352 ( 0.000 0.000 0.000) 0.000 3.376 ( 0.000 0.000 0.000) 0.000 3.426 ( 0.000 0.000 0.000) 0.000 3.435 ( 0.000 0.000 0.000) 0.000 3.452 ( 0.000 0.000 0.000) 0.000 3.502 ( 0.000 0.000 0.000) 0.000 3.519 ( 0.000 0.000 0.000) 0.000 3.568 ( 0.000 0.000 0.000) 0.000 3.598 ( 0.000 0.000 0.000) 0.000 3.638 ( 0.000 0.000 0.000) 0.000 3.642 ( 0.000 0.000 0.000) 0.000 3.655 ( 0.000 0.000 0.000) 0.000 3.731 ( 0.000 0.000 0.000) 0.000 3.747 ( 0.000 0.000 0.000) 0.000 3.768 ( 0.000 0.000 0.000) 0.000 3.784 ( 0.000 0.000 0.000) 0.000 3.789 ( 0.000 0.000 0.000) 0.000 3.794 ( 0.000 0.000 0.000) 0.000 3.814 ( 0.000 0.000 0.000) 0.000 3.856 ( 0.000 0.000 0.000) 0.000 3.867 ( 0.000 0.000 0.000) 0.000 3.892 ( 0.000 0.000 0.000) 0.000 3.921 ( 0.000 0.000 0.000) 0.000 3.974 ( 0.000 0.000 0.000) 0.000 3.977 ( 0.000 0.000 0.000) 0.000 4.005 ( 0.000 0.000 0.000) 0.000 4.038 ( 0.000 0.000 0.000) 0.000 4.095 ( 0.000 0.000 0.000) 0.000 4.131 ( 0.000 0.000 0.000) 0.000 4.138 ( 0.000 0.000 0.000) 0.000 4.213 ( 0.000 0.000 0.000) 0.000 4.213 ( 0.000 0.000 0.000) 0.000 4.274 ( 0.000 0.000 0.000) 0.000 4.310 ( 0.000 0.000 0.000) 0.000 4.313 ( 0.000 0.000 0.000) 0.000 4.325 ( 0.000 0.000 0.000) 0.000 4.355 ( 0.000 0.000 0.000) 0.000 4.385 ( 0.000 0.000 0.000) 0.000 4.422 ( 0.000 0.000 0.000) 0.000 4.505 ( 0.000 0.000 0.000) 0.000 4.515 ( 0.000 0.000 0.000) 0.000 4.522 ( 0.000 0.000 0.000) 0.000 4.576 ( 0.000 0.000 0.000) 0.000 4.577 ( 0.000 0.000 0.000) 0.000 4.600 ( 0.000 0.000 0.000) 0.000 4.682 ( 0.000 0.000 0.000) 0.000 4.688 ( 0.000 0.000 0.000) 0.000 4.789 ( 0.000 0.000 0.000) 0.000 4.806 ( 0.000 0.000 0.000) 0.000 4.860 ( 0.000 0.000 0.000) 0.000 4.884 ( 0.000 0.000 0.000) 0.000 4.915 ( 0.000 0.000 0.000) 0.000 4.930 ( 0.000 0.000 0.000) 0.000 4.994 ( 0.000 0.000 0.000) 0.000 4.995 ( 0.000 0.000 0.000) 0.000 5.234 ( 0.000 0.000 0.000) 0.000 5.316 ( 0.000 0.000 0.000) 0.000 5.432 ( 0.000 0.000 0.000) 0.000 5.468 ( 0.000 0.000 0.000) 0.000 5.635 ( 0.000 0.000 0.000) 0.000 5.639 ( 0.000 0.000 0.000) 0.000 5.644 ( 0.000 0.000 0.000) 0.000 5.667 ( 0.000 0.000 0.000) 0.000 5.748 ( 0.000 0.000 0.000) 0.000 5.781 ( 0.000 0.000 0.000) 0.000 5.790 ( 0.000 0.000 0.000) 0.000 5.798 ( 0.000 0.000 0.000) 0.000 5.823 ( 0.000 0.000 0.000) 0.000 5.830 ( 0.000 0.000 0.000) 0.000 5.845 ( 0.000 0.000 0.000) 0.000 5.882 ( 0.000 0.000 0.000) 0.000 6.260 ( 0.000 0.000 0.000) 0.000 6.268 ( 0.000 0.000 0.000) 0.000 6.274 ( 0.000 0.000 0.000) 0.000 6.308 ( 0.000 0.000 0.000) 0.000 6.626 ( 0.000 0.000 0.000) 0.000 6.634 ( 0.000 0.000 0.000) 0.000 6.647 ( 0.000 0.000 0.000) 0.000 6.649 ( 0.000 0.000 0.000) 0.000 6.680 ( 0.000 0.000 0.000) 0.000 6.686 ( 0.000 0.000 0.000) 0.000 6.690 ( 0.000 0.000 0.000) 0.000 6.694 ( 0.000 0.000 0.000) 0.000 7.456 ( 0.000 0.000 0.000) 0.000 7.458 ( 0.000 0.000 0.000) 0.000 7.458 ( 0.000 0.000 0.000) 0.000 7.459 ( 0.000 0.000 0.000) 0.000 10.876 ( 0.000 0.000 0.000) 0.000 10.927 ( 0.000 0.000 0.000) 0.000 11.040 ( 0.000 0.000 0.000) 0.000 11.117 ( 0.000 0.000 0.000) 0.000 11.293 ( 0.000 0.000 0.000) 0.000 11.364 ( 0.000 0.000 0.000) 0.000 11.430 ( 0.000 0.000 0.000) 0.000 11.488 ( 0.000 0.000 0.000) 0.000 12.864 ( 0.000 0.000 0.000) 0.000 12.923 ( 0.000 0.000 0.000) 0.000 12.980 ( 0.000 0.000 0.000) 0.000 13.011 ( 0.000 0.000 0.000) 0.000 13.033 ( 0.000 0.000 0.000) 0.000 13.115 ( 0.000 0.000 0.000) 0.000 13.146 ( 0.000 0.000 0.000) 0.000 13.163 ( 0.000 0.000 0.000) 0.000 13.219 ( 0.000 0.000 0.000) 0.000 13.240 ( 0.000 0.000 0.000) 0.000 13.385 ( 0.000 0.000 0.000) 0.000 13.446 ( 0.000 0.000 0.000) 0.000 13.550 ( 0.000 0.000 0.000) 0.000 13.672 ( 0.000 0.000 0.000) 0.000 13.709 ( 0.000 0.000 0.000) 0.000 13.800 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.263 ( 14.627 0.000 -0.899) 14.655 0.334 ( 16.758 0.000 0.327) 16.761 0.576 ( 23.981 0.000 2.662) 24.128 0.805 ( 1.874 0.000 -0.366) 1.909 0.847 ( 3.689 0.000 2.079) 4.234 0.851 ( 9.964 0.000 -1.861) 10.136 0.944 ( -0.951 0.000 -3.147) 3.287 0.994 ( -1.851 0.000 -2.616) 3.205 1.058 ( -0.346 0.000 -1.824) 1.857 1.070 ( -3.764 0.000 4.552) 5.907 1.108 ( 1.926 0.000 1.066) 2.202 1.177 ( -0.564 0.000 -0.968) 1.120 1.184 ( -0.504 0.000 3.085) 3.126 1.212 ( -0.215 0.000 -2.312) 2.322 1.277 ( 0.884 0.000 -2.040) 2.223 1.292 ( -5.645 0.000 0.490) 5.666 1.296 ( 1.925 0.000 1.478) 2.427 1.348 ( -3.950 0.000 5.936) 7.130 1.359 ( -1.051 0.000 -3.017) 3.194 1.385 ( -0.665 0.000 -3.667) 3.727 1.426 ( -0.264 0.000 0.718) 0.765 1.447 ( -0.127 0.000 0.332) 0.355 1.494 ( -0.030 0.000 -1.742) 1.742 1.498 ( 2.229 0.000 -0.802) 2.369 1.556 ( -0.323 0.000 0.331) 0.462 1.574 ( -1.572 0.000 0.704) 1.722 1.597 ( -0.090 0.000 -1.802) 1.805 1.632 ( 3.398 0.000 5.313) 6.307 1.634 ( 3.973 0.000 2.190) 4.536 1.665 ( -1.077 0.000 1.617) 1.943 1.707 ( 3.200 0.000 0.135) 3.202 1.728 ( 4.221 0.000 5.490) 6.925 1.747 ( -1.145 0.000 0.214) 1.164 1.757 ( 0.038 0.000 -4.679) 4.679 1.846 ( 4.850 0.000 -0.048) 4.851 1.900 ( 3.096 0.000 -3.422) 4.615 1.910 ( 1.396 0.000 -0.287) 1.425 1.915 ( -4.701 0.000 -2.152) 5.170 1.970 ( 4.473 0.000 -0.854) 4.554 2.022 ( -0.533 0.000 2.359) 2.418 2.093 ( -2.503 0.000 -2.952) 3.870 2.117 ( 0.601 0.000 2.232) 2.312 2.161 ( 2.400 0.000 -0.109) 2.403 2.193 ( -3.203 0.000 0.630) 3.265 2.259 ( -2.623 0.000 1.134) 2.858 2.272 ( -1.811 0.000 -1.575) 2.400 2.329 ( 2.325 0.000 -0.371) 2.355 2.364 ( -1.066 0.000 -1.536) 1.870 2.364 ( -0.516 0.000 -1.552) 1.636 2.401 ( -2.285 0.000 -0.135) 2.289 2.435 ( 0.388 0.000 -2.999) 3.024 2.440 ( -0.618 0.000 -3.081) 3.143 2.482 ( -1.322 0.000 -1.271) 1.834 2.522 ( -2.156 0.000 1.730) 2.764 2.537 ( -0.267 0.000 -0.192) 0.329 2.576 ( -1.858 0.000 0.785) 2.017 2.590 ( -1.630 0.000 1.905) 2.507 2.636 ( -0.316 0.000 0.372) 0.489 2.741 ( -4.861 0.000 0.484) 4.885 2.766 ( -0.123 0.000 -1.417) 1.422 2.833 ( -2.979 0.000 2.095) 3.642 2.853 ( 0.258 0.000 -1.020) 1.052 2.885 ( -3.266 0.000 1.322) 3.524 2.962 ( -0.859 0.000 0.637) 1.070 2.963 ( -1.352 0.000 -2.993) 3.284 2.977 ( 1.543 0.000 1.073) 1.879 2.992 ( -2.565 0.000 -1.727) 3.092 3.023 ( 0.662 0.000 -1.798) 1.916 3.056 ( 1.096 0.000 -1.116) 1.564 3.069 ( -2.261 0.000 -0.725) 2.375 3.111 ( 0.106 0.000 1.691) 1.694 3.129 ( -0.061 0.000 -0.758) 0.761 3.166 ( 0.437 0.000 1.034) 1.123 3.188 ( 2.835 0.000 -1.077) 3.033 3.238 ( 1.691 0.000 0.227) 1.706 3.265 ( 2.278 0.000 -0.613) 2.359 3.272 ( 2.019 0.000 -0.340) 2.047 3.315 ( 0.924 0.000 0.047) 0.925 3.316 ( -0.691 0.000 -0.506) 0.856 3.354 ( 2.318 0.000 3.382) 4.100 3.356 ( -2.124 0.000 0.795) 2.268 3.376 ( 0.402 0.000 0.848) 0.938 3.424 ( 2.451 0.000 -0.920) 2.618 3.440 ( 0.839 0.000 -1.051) 1.345 3.443 ( 1.194 0.000 1.260) 1.736 3.486 ( 2.651 0.000 -0.981) 2.827 3.487 ( -0.107 0.000 -1.251) 1.255 3.530 ( -0.308 0.000 0.762) 0.822 3.566 ( 1.737 0.000 -0.771) 1.900 3.570 ( -1.825 0.000 -3.156) 3.646 3.604 ( -1.570 0.000 0.349) 1.609 3.661 ( -0.239 0.000 -0.879) 0.911 3.671 ( -2.622 0.000 0.538) 2.677 3.719 ( -1.756 0.000 -2.029) 2.683 3.743 ( -1.630 0.000 -0.028) 1.631 3.763 ( -0.318 0.000 -1.800) 1.828 3.771 ( -0.088 0.000 -0.161) 0.184 3.799 ( 0.334 0.000 0.004) 0.334 3.826 ( 0.930 0.000 -0.398) 1.011 3.842 ( 0.588 0.000 1.123) 1.267 3.848 ( 1.359 0.000 0.698) 1.528 3.883 ( 2.003 0.000 -1.083) 2.277 3.913 ( 0.740 0.000 3.504) 3.581 3.961 ( 0.766 0.000 -0.991) 1.253 3.983 ( -0.036 0.000 0.356) 0.358 3.991 ( 3.161 0.000 -0.821) 3.266 4.029 ( -0.657 0.000 0.399) 0.769 4.093 ( -1.317 0.000 -5.336) 5.496 4.122 ( 1.816 0.000 -0.181) 1.825 4.148 ( 0.925 0.000 2.627) 2.785 4.156 ( -0.310 0.000 4.606) 4.617 4.191 ( 2.266 0.000 2.675) 3.506 4.254 ( -1.004 0.000 -0.236) 1.031 4.272 ( 0.774 0.000 1.514) 1.701 4.288 ( -1.928 0.000 -1.850) 2.672 4.335 ( 0.898 0.000 1.653) 1.881 4.349 ( 1.367 0.000 4.478) 4.682 4.368 ( -0.893 0.000 -0.271) 0.934 4.395 ( 1.777 0.000 0.455) 1.835 4.458 ( 1.775 0.000 4.917) 5.228 4.475 ( -2.504 0.000 -1.233) 2.791 4.510 ( -1.373 0.000 -1.044) 1.725 4.515 ( -0.243 0.000 -0.282) 0.372 4.574 ( 0.131 0.000 -2.283) 2.287 4.577 ( -2.342 0.000 -0.504) 2.395 4.592 ( 1.476 0.000 0.697) 1.632 4.679 ( -0.852 0.000 -0.974) 1.294 4.698 ( 0.964 0.000 0.365) 1.031 4.779 ( -0.809 0.000 -1.788) 1.963 4.813 ( -3.968 0.000 -2.071) 4.476 4.858 ( -2.108 0.000 5.348) 5.748 4.884 ( -1.051 0.000 -1.523) 1.850 4.893 ( -0.592 0.000 2.979) 3.037 4.930 ( -0.014 0.000 2.518) 2.518 4.989 ( -0.241 0.000 -2.051) 2.066 5.015 ( -0.042 0.000 1.747) 1.747 5.245 ( 1.011 0.000 0.648) 1.201 5.310 ( -0.380 0.000 -1.408) 1.458 5.393 ( -2.904 0.000 0.815) 3.017 5.425 ( -2.996 0.000 -0.402) 3.023 5.637 ( 0.422 0.000 0.349) 0.547 5.656 ( 1.076 0.000 1.402) 1.767 5.692 ( 1.443 0.000 -0.972) 1.740 5.723 ( -1.054 0.000 -0.735) 1.285 5.757 ( 0.888 0.000 0.068) 0.891 5.787 ( -1.243 0.000 -0.105) 1.247 5.790 ( 0.612 0.000 0.172) 0.636 5.818 ( -1.102 0.000 -0.969) 1.467 5.823 ( -0.184 0.000 2.096) 2.104 5.851 ( 0.456 0.000 -0.285) 0.537 5.889 ( 0.535 0.000 0.579) 0.788 5.944 ( -0.370 0.000 -7.294) 7.304 6.276 ( 0.249 0.000 -0.756) 0.795 6.283 ( 0.956 0.000 0.644) 1.152 6.306 ( 0.542 0.000 -0.443) 0.700 6.427 ( -2.475 0.000 -0.195) 2.483 6.641 ( 0.578 0.000 0.347) 0.674 6.642 ( 0.117 0.000 0.749) 0.758 6.650 ( -0.061 0.000 -0.303) 0.309 6.671 ( 1.575 0.000 -0.559) 1.671 6.684 ( 0.097 0.000 -0.333) 0.347 6.684 ( 0.252 0.000 0.024) 0.253 6.698 ( 1.063 0.000 0.420) 1.143 6.709 ( 1.455 0.000 -0.838) 1.679 7.455 ( -0.130 0.000 0.020) 0.131 7.457 ( -0.080 0.000 -0.032) 0.086 7.458 ( -0.086 0.000 0.027) 0.090 7.458 ( 0.011 0.000 0.009) 0.014 10.872 ( -4.187 0.000 -3.265) 5.309 10.891 ( 1.036 0.000 2.460) 2.669 11.063 ( -4.371 0.000 -1.998) 4.806 11.133 ( -5.853 0.000 7.020) 9.140 11.323 ( 2.036 0.000 1.827) 2.735 11.373 ( 0.402 0.000 0.616) 0.736 11.447 ( 0.777 0.000 0.911) 1.197 11.484 ( -1.505 0.000 1.137) 1.886 12.892 ( 1.741 0.000 1.098) 2.058 12.945 ( -0.784 0.000 -5.725) 5.779 12.970 ( -1.794 0.000 -1.116) 2.113 13.024 ( 2.139 0.000 -1.796) 2.793 13.037 ( -0.084 0.000 0.343) 0.353 13.171 ( 1.225 0.000 -0.489) 1.319 13.178 ( 3.058 0.000 0.376) 3.081 13.234 ( -0.333 0.000 1.554) 1.589 13.253 ( 3.062 0.000 -1.520) 3.419 13.365 ( 2.416 0.000 -8.403) 8.744 13.406 ( 0.716 0.000 2.567) 2.665 13.449 ( 1.633 0.000 -1.477) 2.202 13.584 ( 3.336 0.000 -1.604) 3.702 13.668 ( -1.986 0.000 3.418) 3.953 13.715 ( 0.366 0.000 0.300) 0.473 13.782 ( -1.727 0.000 0.476) 1.791 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 14.700 0.000 -0.687) 14.716 0.644 ( 14.244 0.000 -0.326) 14.248 0.827 ( 3.589 0.000 0.440) 3.616 0.874 ( 2.932 0.000 1.967) 3.531 0.911 ( 0.056 0.000 3.721) 3.722 0.946 ( 1.627 0.000 -3.657) 4.003 0.990 ( 3.618 0.000 0.645) 3.675 1.014 ( 0.631 0.000 -2.026) 2.122 1.062 ( 1.847 0.000 1.839) 2.606 1.071 ( 1.647 0.000 -2.091) 2.662 1.180 ( 1.288 0.000 -4.318) 4.506 1.184 ( -1.884 0.000 6.379) 6.651 1.187 ( 2.472 0.000 -0.628) 2.550 1.228 ( 3.366 0.000 -1.357) 3.629 1.229 ( 4.333 0.000 2.969) 5.253 1.251 ( -5.305 0.000 -4.377) 6.878 1.291 ( 4.439 0.000 4.099) 6.042 1.302 ( -2.569 0.000 -2.412) 3.524 1.332 ( 1.532 0.000 0.869) 1.761 1.386 ( 0.380 0.000 2.448) 2.477 1.402 ( -1.289 0.000 -0.723) 1.478 1.459 ( -1.758 0.000 -2.007) 2.668 1.471 ( 1.787 0.000 -2.366) 2.965 1.525 ( 1.918 0.000 0.315) 1.944 1.554 ( -2.274 0.000 2.046) 3.059 1.575 ( 1.898 0.000 -0.153) 1.904 1.601 ( 2.363 0.000 0.697) 2.464 1.643 ( -2.388 0.000 2.909) 3.764 1.684 ( 2.166 0.000 -2.470) 3.285 1.719 ( 0.194 0.000 -0.405) 0.449 1.741 ( 1.411 0.000 0.446) 1.480 1.750 ( 1.921 0.000 0.281) 1.941 1.767 ( -0.677 0.000 3.062) 3.136 1.799 ( -4.542 0.000 -0.400) 4.560 1.835 ( 2.748 0.000 3.075) 4.124 1.911 ( 1.943 0.000 -1.567) 2.496 1.924 ( 3.275 0.000 -3.009) 4.447 2.011 ( -4.106 0.000 -2.957) 5.059 2.019 ( 3.701 0.000 0.221) 3.707 2.042 ( 1.673 0.000 -0.006) 1.673 2.061 ( 2.135 0.000 3.513) 4.111 2.116 ( -0.601 0.000 1.029) 1.191 2.121 ( -1.911 0.000 2.054) 2.806 2.212 ( 1.273 0.000 -1.871) 2.263 2.250 ( 1.893 0.000 1.692) 2.539 2.267 ( 3.449 0.000 1.722) 3.854 2.326 ( -0.383 0.000 -6.552) 6.563 2.347 ( -0.543 0.000 -2.975) 3.024 2.358 ( -1.351 0.000 0.008) 1.351 2.380 ( 1.515 0.000 -0.655) 1.651 2.414 ( -1.418 0.000 -0.129) 1.424 2.432 ( -0.425 0.000 1.145) 1.221 2.475 ( -1.347 0.000 1.835) 2.276 2.492 ( 0.339 0.000 1.321) 1.363 2.514 ( -4.012 0.000 1.503) 4.284 2.532 ( -0.614 0.000 -1.687) 1.795 2.557 ( -1.753 0.000 1.838) 2.540 2.606 ( -1.384 0.000 -0.227) 1.403 2.640 ( -4.124 0.000 0.846) 4.210 2.742 ( -1.757 0.000 -3.106) 3.569 2.769 ( -3.840 0.000 1.898) 4.284 2.812 ( -3.700 0.000 -1.580) 4.023 2.834 ( -3.302 0.000 1.678) 3.704 2.875 ( -5.237 0.000 -1.019) 5.335 2.904 ( -2.253 0.000 -2.606) 3.445 2.941 ( -1.995 0.000 -1.126) 2.291 2.991 ( 0.651 0.000 -0.134) 0.665 3.043 ( 0.432 0.000 0.687) 0.811 3.073 ( -0.332 0.000 2.577) 2.599 3.085 ( -0.091 0.000 -1.466) 1.469 3.136 ( 0.671 0.000 -1.891) 2.006 3.139 ( 3.075 0.000 1.382) 3.371 3.172 ( -0.148 0.000 0.381) 0.409 3.239 ( 0.145 0.000 -0.279) 0.315 3.243 ( 1.775 0.000 0.392) 1.818 3.276 ( -1.608 0.000 -1.170) 1.989 3.309 ( 1.496 0.000 0.264) 1.519 3.315 ( 0.653 0.000 -0.948) 1.151 3.343 ( 1.015 0.000 0.025) 1.016 3.355 ( 2.050 0.000 1.433) 2.501 3.361 ( -0.253 0.000 1.608) 1.627 3.434 ( 4.170 0.000 2.219) 4.724 3.454 ( 0.421 0.000 -0.186) 0.460 3.458 ( 0.702 0.000 1.347) 1.519 3.486 ( 0.878 0.000 1.922) 2.113 3.495 ( -0.082 0.000 -1.005) 1.009 3.524 ( 3.894 0.000 -1.498) 4.173 3.540 ( 1.347 0.000 -0.458) 1.423 3.557 ( -0.305 0.000 -1.892) 1.917 3.573 ( -0.868 0.000 -1.207) 1.487 3.592 ( 0.677 0.000 -0.208) 0.709 3.638 ( -0.283 0.000 -2.798) 2.812 3.649 ( 1.081 0.000 -1.454) 1.812 3.694 ( -2.455 0.000 -0.266) 2.470 3.702 ( 0.208 0.000 -0.197) 0.287 3.766 ( 1.050 0.000 -0.977) 1.434 3.776 ( -0.201 0.000 -0.755) 0.781 3.788 ( -0.192 0.000 -1.059) 1.076 3.837 ( 0.239 0.000 0.531) 0.583 3.850 ( 0.176 0.000 1.186) 1.199 3.878 ( 0.235 0.000 -0.754) 0.790 3.889 ( -1.621 0.000 2.206) 2.738 3.951 ( 3.034 0.000 -1.035) 3.205 3.963 ( -2.146 0.000 2.021) 2.948 4.016 ( 3.233 0.000 -0.536) 3.277 4.017 ( 1.426 0.000 1.358) 1.969 4.050 ( -0.345 0.000 -2.899) 2.919 4.079 ( 3.150 0.000 -0.786) 3.247 4.137 ( 0.467 0.000 -0.778) 0.907 4.165 ( -0.026 0.000 1.706) 1.707 4.181 ( 0.362 0.000 2.081) 2.112 4.238 ( 0.992 0.000 1.143) 1.514 4.247 ( -0.102 0.000 0.741) 0.748 4.251 ( -1.069 0.000 0.545) 1.200 4.272 ( -0.742 0.000 1.336) 1.529 4.313 ( -1.331 0.000 0.884) 1.598 4.390 ( 1.396 0.000 4.048) 4.282 4.395 ( 1.753 0.000 -0.388) 1.795 4.421 ( -1.892 0.000 -1.430) 2.371 4.432 ( 1.036 0.000 0.562) 1.179 4.468 ( -0.892 0.000 -1.938) 2.133 4.484 ( -1.487 0.000 0.419) 1.545 4.501 ( -0.305 0.000 2.660) 2.677 4.549 ( 0.376 0.000 0.374) 0.530 4.567 ( -0.200 0.000 -2.676) 2.684 4.643 ( -2.529 0.000 -1.912) 3.170 4.649 ( 3.896 0.000 0.909) 4.001 4.688 ( -0.829 0.000 -1.812) 1.992 4.744 ( -2.280 0.000 -2.172) 3.149 4.765 ( -1.143 0.000 1.748) 2.089 4.833 ( -1.613 0.000 2.730) 3.171 4.864 ( -1.376 0.000 0.112) 1.381 4.874 ( -1.854 0.000 1.083) 2.147 4.925 ( -1.515 0.000 2.015) 2.521 4.968 ( -1.351 0.000 -1.972) 2.390 4.994 ( -1.736 0.000 0.546) 1.820 5.275 ( 1.629 0.000 0.833) 1.829 5.299 ( 0.053 0.000 -1.703) 1.704 5.356 ( -1.269 0.000 1.509) 1.972 5.384 ( -0.834 0.000 -0.381) 0.917 5.654 ( 1.126 0.000 0.640) 1.295 5.678 ( 0.416 0.000 1.612) 1.665 5.686 ( -1.507 0.000 -0.615) 1.628 5.701 ( -1.021 0.000 -1.363) 1.703 5.756 ( -1.470 0.000 -0.653) 1.608 5.780 ( 1.201 0.000 -0.046) 1.202 5.786 ( -1.576 0.000 -1.042) 1.889 5.800 ( 0.299 0.000 0.639) 0.706 5.827 ( -0.121 0.000 1.907) 1.911 5.856 ( 0.121 0.000 -0.175) 0.213 5.894 ( -0.471 0.000 0.459) 0.657 5.908 ( -1.327 0.000 -3.289) 3.547 6.278 ( 0.241 0.000 -0.832) 0.867 6.286 ( 0.148 0.000 -0.600) 0.618 6.328 ( 0.794 0.000 0.622) 1.009 6.380 ( -1.877 0.000 -0.120) 1.881 6.643 ( -0.283 0.000 -0.069) 0.291 6.647 ( 0.207 0.000 0.392) 0.443 6.652 ( 0.030 0.000 0.206) 0.208 6.672 ( -0.418 0.000 -0.470) 0.629 6.695 ( 0.901 0.000 0.273) 0.941 6.707 ( 1.496 0.000 -0.235) 1.515 6.731 ( 1.853 0.000 0.336) 1.883 6.738 ( 1.509 0.000 -1.198) 1.927 7.452 ( -0.126 0.000 -0.005) 0.126 7.455 ( -0.115 0.000 -0.043) 0.123 7.456 ( -0.088 0.000 0.025) 0.092 7.458 ( -0.002 0.000 0.012) 0.013 10.776 ( -4.020 0.000 -3.121) 5.089 10.924 ( 1.010 0.000 3.439) 3.584 10.966 ( -4.214 0.000 -2.088) 4.703 11.042 ( -4.183 0.000 1.990) 4.632 11.359 ( 0.862 0.000 0.914) 1.257 11.376 ( -0.193 0.000 0.869) 0.890 11.444 ( -1.047 0.000 -1.158) 1.562 11.462 ( -0.916 0.000 1.433) 1.701 12.905 ( -0.824 0.000 0.967) 1.270 12.908 ( -1.585 0.000 -1.535) 2.207 12.926 ( -2.004 0.000 -0.929) 2.209 13.015 ( -1.972 0.000 0.040) 1.972 13.064 ( 2.411 0.000 -2.460) 3.445 13.194 ( 0.828 0.000 0.219) 0.857 13.228 ( 1.030 0.000 -0.062) 1.031 13.279 ( 4.032 0.000 1.541) 4.316 13.317 ( 4.091 0.000 -2.173) 4.632 13.404 ( 2.648 0.000 -1.656) 3.123 13.428 ( 1.462 0.000 1.207) 1.896 13.489 ( 1.900 0.000 -0.597) 1.991 13.647 ( -0.705 0.000 2.318) 2.422 13.654 ( 3.434 0.000 -0.300) 3.447 13.723 ( 0.337 0.000 -0.074) 0.346 13.752 ( -0.761 0.000 -0.132) 0.772 ======================= Grid point 3 (4/30) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 7.189 0.000 -2.017) 7.466 0.852 ( -0.938 0.000 0.465) 1.047 0.856 ( 4.279 0.000 -3.261) 5.380 0.890 ( 2.725 0.000 1.883) 3.313 0.922 ( -0.045 0.000 1.843) 1.843 0.943 ( -0.210 0.000 0.844) 0.870 1.022 ( -0.567 0.000 -1.523) 1.625 1.051 ( 1.770 0.000 1.417) 2.267 1.067 ( 2.781 0.000 1.986) 3.417 1.119 ( -0.489 0.000 1.154) 1.253 1.132 ( -1.282 0.000 -0.472) 1.366 1.159 ( -3.735 0.000 2.357) 4.417 1.237 ( 1.531 0.000 -1.197) 1.943 1.248 ( 2.716 0.000 -0.628) 2.787 1.267 ( 0.815 0.000 -1.378) 1.601 1.283 ( 1.639 0.000 -0.706) 1.785 1.304 ( 2.725 0.000 -1.285) 3.013 1.338 ( 0.840 0.000 -0.569) 1.015 1.368 ( -0.092 0.000 1.636) 1.639 1.386 ( -0.198 0.000 -0.781) 0.806 1.440 ( 1.735 0.000 -0.184) 1.745 1.462 ( -0.636 0.000 0.104) 0.644 1.464 ( 2.844 0.000 2.913) 4.071 1.527 ( -2.498 0.000 -0.124) 2.501 1.584 ( -2.515 0.000 -1.678) 3.023 1.602 ( 3.068 0.000 -0.246) 3.078 1.615 ( 2.045 0.000 2.140) 2.959 1.639 ( 1.132 0.000 1.373) 1.780 1.698 ( -1.315 0.000 -0.331) 1.356 1.725 ( -1.004 0.000 1.626) 1.911 1.742 ( -1.546 0.000 2.029) 2.551 1.748 ( 3.814 0.000 -1.086) 3.966 1.758 ( -0.099 0.000 1.117) 1.121 1.787 ( -0.255 0.000 -2.513) 2.525 1.869 ( -1.767 0.000 -4.106) 4.470 1.873 ( 0.948 0.000 1.939) 2.159 1.914 ( -3.005 0.000 -0.115) 3.007 1.978 ( -1.492 0.000 0.115) 1.496 2.042 ( 0.038 0.000 -1.815) 1.815 2.081 ( 1.145 0.000 -3.011) 3.222 2.090 ( 1.936 0.000 1.002) 2.180 2.118 ( 0.779 0.000 1.695) 1.866 2.138 ( 3.393 0.000 1.358) 3.655 2.244 ( 1.460 0.000 -3.582) 3.868 2.263 ( -3.026 0.000 0.491) 3.065 2.267 ( -1.875 0.000 0.696) 2.000 2.330 ( -3.806 0.000 0.368) 3.823 2.332 ( -1.759 0.000 -0.694) 1.891 2.364 ( 2.773 0.000 1.428) 3.119 2.381 ( 2.709 0.000 -0.089) 2.710 2.411 ( 0.378 0.000 0.847) 0.928 2.431 ( -0.383 0.000 1.992) 2.028 2.448 ( -0.409 0.000 1.029) 1.107 2.482 ( -2.208 0.000 -0.858) 2.369 2.517 ( -0.394 0.000 -0.322) 0.509 2.531 ( 5.061 0.000 2.133) 5.492 2.563 ( 3.537 0.000 1.852) 3.993 2.617 ( 1.409 0.000 0.363) 1.455 2.644 ( 2.385 0.000 -0.015) 2.385 2.687 ( -2.618 0.000 -3.109) 4.064 2.701 ( -2.789 0.000 -0.795) 2.900 2.712 ( -4.323 0.000 0.455) 4.347 2.750 ( -4.996 0.000 1.634) 5.256 2.820 ( -0.809 0.000 -0.556) 0.982 2.842 ( -2.447 0.000 -3.649) 4.394 2.937 ( 0.672 0.000 0.230) 0.710 2.982 ( -0.965 0.000 -0.395) 1.042 3.049 ( -0.283 0.000 -0.633) 0.694 3.065 ( -0.103 0.000 0.925) 0.931 3.068 ( 0.839 0.000 0.911) 1.239 3.129 ( -2.378 0.000 0.454) 2.421 3.132 ( -1.160 0.000 -2.065) 2.369 3.197 ( -2.755 0.000 -0.205) 2.763 3.232 ( 3.715 0.000 0.948) 3.834 3.265 ( 0.662 0.000 -0.244) 0.706 3.282 ( -0.011 0.000 -0.828) 0.828 3.311 ( -0.047 0.000 0.015) 0.049 3.328 ( 0.368 0.000 0.420) 0.559 3.359 ( 0.369 0.000 1.440) 1.487 3.370 ( 0.885 0.000 -0.378) 0.962 3.395 ( 0.911 0.000 0.181) 0.929 3.448 ( -0.478 0.000 0.438) 0.649 3.460 ( -0.117 0.000 0.158) 0.197 3.491 ( 0.688 0.000 0.291) 0.747 3.504 ( 1.105 0.000 0.561) 1.239 3.521 ( 1.777 0.000 -0.652) 1.893 3.532 ( -1.641 0.000 -0.734) 1.798 3.549 ( -0.013 0.000 0.599) 0.599 3.567 ( 0.936 0.000 0.151) 0.948 3.596 ( 2.343 0.000 -0.496) 2.395 3.603 ( 0.259 0.000 -0.241) 0.353 3.624 ( -1.606 0.000 -0.849) 1.817 3.649 ( 1.176 0.000 -1.326) 1.773 3.710 ( 1.803 0.000 -0.163) 1.810 3.713 ( 0.541 0.000 -0.160) 0.565 3.762 ( 0.073 0.000 0.548) 0.553 3.792 ( 1.511 0.000 -1.114) 1.877 3.794 ( 0.234 0.000 -0.401) 0.464 3.835 ( -0.954 0.000 1.500) 1.778 3.850 ( -0.255 0.000 0.258) 0.362 3.865 ( -0.718 0.000 -0.602) 0.937 3.869 ( -0.333 0.000 0.702) 0.777 3.913 ( -2.489 0.000 0.894) 2.645 3.989 ( 0.433 0.000 -1.708) 1.762 4.005 ( -0.399 0.000 -1.086) 1.157 4.063 ( 1.909 0.000 0.830) 2.081 4.093 ( -0.759 0.000 -0.937) 1.205 4.108 ( 2.701 0.000 0.417) 2.733 4.152 ( 0.582 0.000 -0.554) 0.804 4.174 ( -0.614 0.000 1.204) 1.351 4.181 ( 1.794 0.000 0.245) 1.810 4.226 ( -2.038 0.000 0.390) 2.075 4.237 ( -0.270 0.000 0.389) 0.473 4.247 ( 0.037 0.000 1.360) 1.361 4.273 ( 0.271 0.000 1.331) 1.358 4.311 ( -0.340 0.000 0.648) 0.731 4.401 ( 0.003 0.000 -1.091) 1.091 4.411 ( 1.298 0.000 -0.465) 1.379 4.419 ( 0.345 0.000 0.685) 0.767 4.439 ( 0.289 0.000 0.481) 0.561 4.454 ( -0.749 0.000 -0.720) 1.039 4.495 ( -1.066 0.000 1.183) 1.592 4.503 ( 2.507 0.000 0.167) 2.513 4.542 ( -1.415 0.000 -2.558) 2.923 4.592 ( 3.563 0.000 0.389) 3.584 4.596 ( -0.831 0.000 -0.641) 1.050 4.673 ( -4.039 0.000 -0.846) 4.127 4.688 ( 0.675 0.000 -0.430) 0.801 4.735 ( 4.054 0.000 0.382) 4.072 4.738 ( -1.754 0.000 1.270) 2.165 4.804 ( -2.648 0.000 1.447) 3.018 4.823 ( -2.186 0.000 0.389) 2.220 4.843 ( -0.745 0.000 -0.238) 0.782 4.896 ( -1.054 0.000 0.118) 1.060 4.932 ( -1.307 0.000 -0.868) 1.569 4.973 ( -0.602 0.000 0.454) 0.754 5.303 ( 0.511 0.000 -0.833) 0.977 5.305 ( 0.903 0.000 0.483) 1.024 5.339 ( -0.871 0.000 0.628) 1.074 5.382 ( 0.287 0.000 -0.124) 0.313 5.655 ( -1.045 0.000 -0.325) 1.094 5.674 ( 0.108 0.000 0.643) 0.652 5.674 ( -0.924 0.000 -0.616) 1.110 5.692 ( 1.351 0.000 0.382) 1.404 5.735 ( -0.762 0.000 0.011) 0.763 5.756 ( -0.986 0.000 -0.619) 1.164 5.797 ( 0.536 0.000 -0.272) 0.601 5.806 ( 0.040 0.000 0.610) 0.611 5.828 ( -0.113 0.000 0.588) 0.599 5.855 ( -0.072 0.000 -0.081) 0.109 5.879 ( -0.743 0.000 0.023) 0.744 5.881 ( -0.581 0.000 -1.037) 1.189 6.280 ( 0.075 0.000 -0.340) 0.348 6.289 ( 0.148 0.000 -0.231) 0.275 6.336 ( 0.043 0.000 0.251) 0.255 6.357 ( -0.556 0.000 0.017) 0.556 6.640 ( 0.052 0.000 -0.014) 0.054 6.648 ( -0.263 0.000 0.035) 0.265 6.649 ( -0.039 0.000 0.072) 0.082 6.666 ( -0.111 0.000 -0.163) 0.197 6.714 ( 0.649 0.000 0.275) 0.705 6.730 ( 0.677 0.000 -0.037) 0.678 6.755 ( 0.468 0.000 -0.610) 0.769 6.760 ( 0.785 0.000 0.073) 0.788 7.450 ( -0.051 0.000 -0.006) 0.051 7.453 ( -0.056 0.000 -0.021) 0.060 7.455 ( -0.033 0.000 0.009) 0.034 7.458 ( -0.001 0.000 0.006) 0.006 10.711 ( -1.573 0.000 -1.217) 1.989 10.901 ( -1.642 0.000 -0.844) 1.846 10.939 ( -0.264 0.000 1.550) 1.572 10.997 ( -0.811 0.000 0.565) 0.988 11.364 ( -0.093 0.000 0.170) 0.194 11.376 ( -0.062 0.000 0.398) 0.403 11.423 ( -0.506 0.000 -0.581) 0.770 11.449 ( -0.533 0.000 0.405) 0.670 12.883 ( -0.617 0.000 0.080) 0.622 12.885 ( -0.876 0.000 0.300) 0.926 12.893 ( -0.974 0.000 -0.702) 1.200 12.981 ( -1.116 0.000 0.092) 1.119 13.098 ( 1.291 0.000 -1.150) 1.729 13.208 ( 0.445 0.000 0.124) 0.462 13.227 ( -0.387 0.000 -0.255) 0.464 13.346 ( 1.778 0.000 0.340) 1.810 13.376 ( 1.750 0.000 -0.546) 1.833 13.439 ( 1.044 0.000 -0.463) 1.142 13.465 ( 1.516 0.000 0.111) 1.521 13.507 ( -0.013 0.000 0.387) 0.387 13.655 ( 0.479 0.000 1.292) 1.378 13.697 ( 0.951 0.000 0.692) 1.176 13.726 ( 0.054 0.000 -0.354) 0.358 13.759 ( 0.933 0.000 -0.777) 1.214 ======================= Grid point 7 (5/30) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.334 ( 0.000 16.212 0.000) 16.212 0.363 ( 0.000 17.945 0.000) 17.945 0.574 ( 0.000 23.394 0.000) 23.394 0.620 ( 0.000 -7.189 0.000) 7.189 0.683 ( 0.000 -12.798 0.000) 12.798 0.833 ( 0.000 1.284 0.000) 1.284 0.873 ( 0.000 -2.780 0.000) 2.780 0.998 ( 0.000 0.771 0.000) 0.771 1.033 ( 0.000 -6.753 0.000) 6.753 1.084 ( 0.000 -13.872 0.000) 13.872 1.149 ( 0.000 2.516 0.000) 2.516 1.168 ( 0.000 -0.642 0.000) 0.642 1.206 ( 0.000 -2.429 0.000) 2.429 1.218 ( 0.000 -0.587 0.000) 0.587 1.248 ( 0.000 4.704 0.000) 4.704 1.274 ( 0.000 1.165 0.000) 1.165 1.293 ( 0.000 0.800 0.000) 0.800 1.333 ( 0.000 -3.604 0.000) 3.604 1.341 ( 0.000 0.425 0.000) 0.425 1.377 ( 0.000 -3.338 0.000) 3.338 1.418 ( 0.000 2.564 0.000) 2.564 1.463 ( 0.000 -1.386 0.000) 1.386 1.463 ( 0.000 0.157 0.000) 0.157 1.481 ( 0.000 -2.609 0.000) 2.609 1.504 ( 0.000 -0.164 0.000) 0.164 1.518 ( 0.000 -2.213 0.000) 2.213 1.587 ( 0.000 2.961 0.000) 2.961 1.601 ( 0.000 2.045 0.000) 2.045 1.648 ( 0.000 1.848 0.000) 1.848 1.685 ( 0.000 -1.487 0.000) 1.487 1.690 ( 0.000 2.217 0.000) 2.217 1.736 ( 0.000 -1.170 0.000) 1.170 1.752 ( 0.000 -0.689 0.000) 0.689 1.758 ( 0.000 -0.992 0.000) 0.992 1.849 ( 0.000 1.704 0.000) 1.704 1.860 ( 0.000 -0.709 0.000) 0.709 1.947 ( 0.000 2.524 0.000) 2.524 1.948 ( 0.000 3.037 0.000) 3.037 2.044 ( 0.000 5.424 0.000) 5.424 2.082 ( 0.000 0.539 0.000) 0.539 2.109 ( 0.000 4.234 0.000) 4.234 2.112 ( 0.000 -0.874 0.000) 0.874 2.166 ( 0.000 -5.292 0.000) 5.292 2.178 ( 0.000 1.294 0.000) 1.294 2.226 ( 0.000 -3.711 0.000) 3.711 2.262 ( 0.000 -3.795 0.000) 3.795 2.338 ( 0.000 1.562 0.000) 1.562 2.370 ( 0.000 -1.606 0.000) 1.606 2.388 ( 0.000 2.495 0.000) 2.495 2.407 ( 0.000 1.406 0.000) 1.406 2.440 ( 0.000 -1.640 0.000) 1.640 2.459 ( 0.000 -2.880 0.000) 2.880 2.518 ( 0.000 1.448 0.000) 1.448 2.541 ( 0.000 -0.241 0.000) 0.241 2.574 ( 0.000 0.918 0.000) 0.918 2.595 ( 0.000 -0.531 0.000) 0.531 2.607 ( 0.000 0.289 0.000) 0.289 2.613 ( 0.000 -0.291 0.000) 0.291 2.786 ( 0.000 1.294 0.000) 1.294 2.802 ( 0.000 -0.187 0.000) 0.187 2.852 ( 0.000 0.847 0.000) 0.847 2.867 ( 0.000 0.963 0.000) 0.963 2.909 ( 0.000 0.546 0.000) 0.546 2.914 ( 0.000 -2.136 0.000) 2.136 2.955 ( 0.000 -0.331 0.000) 0.331 2.959 ( 0.000 0.218 0.000) 0.218 2.992 ( 0.000 0.394 0.000) 0.394 3.018 ( 0.000 -2.054 0.000) 2.054 3.068 ( 0.000 0.588 0.000) 0.588 3.092 ( 0.000 -1.281 0.000) 1.281 3.132 ( 0.000 0.480 0.000) 0.480 3.146 ( 0.000 -0.774 0.000) 0.774 3.174 ( 0.000 1.109 0.000) 1.109 3.182 ( 0.000 1.813 0.000) 1.813 3.188 ( 0.000 -0.524 0.000) 0.524 3.224 ( 0.000 -1.800 0.000) 1.800 3.266 ( 0.000 1.324 0.000) 1.324 3.293 ( 0.000 -1.281 0.000) 1.281 3.335 ( 0.000 -0.160 0.000) 0.160 3.340 ( 0.000 -0.390 0.000) 0.390 3.365 ( 0.000 0.801 0.000) 0.801 3.391 ( 0.000 -1.947 0.000) 1.947 3.400 ( 0.000 1.837 0.000) 1.837 3.429 ( 0.000 -0.974 0.000) 0.974 3.464 ( 0.000 2.597 0.000) 2.597 3.470 ( 0.000 1.339 0.000) 1.339 3.514 ( 0.000 -0.317 0.000) 0.317 3.527 ( 0.000 -0.749 0.000) 0.749 3.573 ( 0.000 0.810 0.000) 0.810 3.606 ( 0.000 -1.231 0.000) 1.231 3.616 ( 0.000 0.336 0.000) 0.336 3.645 ( 0.000 -1.219 0.000) 1.219 3.727 ( 0.000 0.773 0.000) 0.773 3.742 ( 0.000 -0.305 0.000) 0.305 3.750 ( 0.000 -0.760 0.000) 0.760 3.751 ( 0.000 -0.551 0.000) 0.551 3.784 ( 0.000 0.492 0.000) 0.492 3.800 ( 0.000 -0.014 0.000) 0.014 3.813 ( 0.000 1.983 0.000) 1.983 3.836 ( 0.000 0.174 0.000) 0.174 3.860 ( 0.000 0.499 0.000) 0.499 3.872 ( 0.000 -1.263 0.000) 1.263 3.881 ( 0.000 0.547 0.000) 0.547 3.905 ( 0.000 -1.795 0.000) 1.795 3.941 ( 0.000 -0.719 0.000) 0.719 3.956 ( 0.000 -1.487 0.000) 1.487 4.030 ( 0.000 2.231 0.000) 2.231 4.064 ( 0.000 -0.428 0.000) 0.428 4.123 ( 0.000 1.180 0.000) 1.180 4.139 ( 0.000 -0.132 0.000) 0.132 4.186 ( 0.000 5.030 0.000) 5.030 4.205 ( 0.000 0.229 0.000) 0.229 4.210 ( 0.000 -0.563 0.000) 0.563 4.274 ( 0.000 -2.577 0.000) 2.577 4.283 ( 0.000 1.014 0.000) 1.014 4.311 ( 0.000 -0.827 0.000) 0.827 4.341 ( 0.000 -0.699 0.000) 0.699 4.369 ( 0.000 -4.010 0.000) 4.010 4.402 ( 0.000 2.254 0.000) 2.254 4.438 ( 0.000 3.985 0.000) 3.985 4.450 ( 0.000 -2.880 0.000) 2.880 4.521 ( 0.000 -3.052 0.000) 3.052 4.552 ( 0.000 2.543 0.000) 2.543 4.579 ( 0.000 -0.036 0.000) 0.036 4.622 ( 0.000 2.738 0.000) 2.738 4.657 ( 0.000 -1.199 0.000) 1.199 4.665 ( 0.000 -1.843 0.000) 1.843 4.673 ( 0.000 -1.944 0.000) 1.944 4.802 ( 0.000 1.458 0.000) 1.458 4.824 ( 0.000 0.463 0.000) 0.463 4.890 ( 0.000 -0.646 0.000) 0.646 4.892 ( 0.000 -1.481 0.000) 1.481 4.909 ( 0.000 1.384 0.000) 1.384 4.938 ( 0.000 -1.863 0.000) 1.863 5.068 ( 0.000 3.224 0.000) 3.224 5.096 ( 0.000 0.781 0.000) 0.781 5.254 ( 0.000 2.695 0.000) 2.695 5.342 ( 0.000 -5.474 0.000) 5.474 5.539 ( 0.000 3.797 0.000) 3.797 5.600 ( 0.000 -2.294 0.000) 2.294 5.633 ( 0.000 -0.130 0.000) 0.130 5.633 ( 0.000 -0.253 0.000) 0.253 5.654 ( 0.000 0.907 0.000) 0.907 5.668 ( 0.000 -0.282 0.000) 0.282 5.766 ( 0.000 1.452 0.000) 1.452 5.785 ( 0.000 -0.546 0.000) 0.546 5.785 ( 0.000 0.619 0.000) 0.619 5.809 ( 0.000 -1.294 0.000) 1.294 5.820 ( 0.000 0.367 0.000) 0.367 5.827 ( 0.000 -0.264 0.000) 0.264 5.871 ( 0.000 0.075 0.000) 0.075 5.876 ( 0.000 -0.429 0.000) 0.429 6.261 ( 0.000 0.107 0.000) 0.107 6.265 ( 0.000 -0.243 0.000) 0.243 6.283 ( 0.000 0.773 0.000) 0.773 6.299 ( 0.000 -0.785 0.000) 0.785 6.627 ( 0.000 0.082 0.000) 0.082 6.630 ( 0.000 -0.261 0.000) 0.261 6.654 ( 0.000 0.373 0.000) 0.373 6.656 ( 0.000 0.415 0.000) 0.415 6.679 ( 0.000 -0.030 0.000) 0.030 6.684 ( 0.000 -0.449 0.000) 0.449 6.688 ( 0.000 0.160 0.000) 0.160 6.692 ( 0.000 -0.213 0.000) 0.213 7.456 ( 0.000 0.023 0.000) 0.023 7.457 ( 0.000 -0.061 0.000) 0.061 7.459 ( 0.000 0.016 0.000) 0.016 7.459 ( 0.000 0.020 0.000) 0.020 10.910 ( 0.000 3.228 0.000) 3.228 10.987 ( 0.000 -4.092 0.000) 4.092 11.139 ( 0.000 1.354 0.000) 1.354 11.159 ( 0.000 -0.684 0.000) 0.684 11.311 ( 0.000 1.751 0.000) 1.751 11.356 ( 0.000 -2.633 0.000) 2.633 11.464 ( 0.000 1.756 0.000) 1.756 11.485 ( 0.000 -0.475 0.000) 0.475 12.934 ( 0.000 1.075 0.000) 1.075 12.962 ( 0.000 -1.612 0.000) 1.612 12.990 ( 0.000 0.713 0.000) 0.713 13.012 ( 0.000 -1.457 0.000) 1.457 13.046 ( 0.000 2.329 0.000) 2.329 13.094 ( 0.000 -2.397 0.000) 2.397 13.158 ( 0.000 2.414 0.000) 2.414 13.202 ( 0.000 -1.671 0.000) 1.671 13.208 ( 0.000 2.830 0.000) 2.830 13.264 ( 0.000 -2.615 0.000) 2.615 13.456 ( 0.000 0.886 0.000) 0.886 13.473 ( 0.000 -0.702 0.000) 0.702 13.632 ( 0.000 1.084 0.000) 1.084 13.658 ( 0.000 -1.283 0.000) 1.283 13.735 ( 0.000 2.224 0.000) 2.224 13.780 ( 0.000 -1.941 0.000) 1.941 ======================= Grid point 8 (6/30) ======================= q-point: ( 0.14 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 8.742 12.628 -3.906) 15.848 0.452 ( 9.742 11.467 2.847) 15.313 0.683 ( 6.012 -6.503 -0.129) 8.857 0.692 ( 4.045 -12.113 -1.291) 12.836 0.819 ( 12.150 6.118 -0.774) 13.625 0.852 ( 3.039 2.545 -0.551) 4.002 0.878 ( 2.971 1.799 1.891) 3.954 1.017 ( 0.377 -1.170 0.063) 1.231 1.045 ( 2.719 -0.325 4.605) 5.358 1.115 ( 1.839 -1.501 -0.338) 2.398 1.132 ( -2.591 2.879 -0.843) 3.964 1.160 ( 0.655 1.260 2.660) 3.015 1.210 ( -1.064 0.534 0.400) 1.256 1.221 ( -0.596 0.849 -0.057) 1.039 1.247 ( 0.204 -5.027 1.389) 5.219 1.260 ( -2.945 -0.908 0.985) 3.236 1.295 ( -0.699 -0.826 -2.285) 2.528 1.311 ( 1.675 -2.151 -3.150) 4.166 1.365 ( -0.301 -3.114 -2.712) 4.141 1.368 ( -0.720 -1.815 -3.526) 4.031 1.409 ( -0.292 1.998 -0.154) 2.025 1.449 ( 0.521 -1.538 -0.851) 1.834 1.479 ( 2.615 0.204 4.148) 4.907 1.502 ( 1.879 -1.149 1.405) 2.612 1.524 ( -0.656 0.678 -1.868) 2.093 1.532 ( -0.741 -0.868 -1.238) 1.683 1.593 ( 0.691 0.566 1.019) 1.355 1.636 ( 1.007 -2.561 2.750) 3.890 1.650 ( 1.167 1.240 1.496) 2.267 1.656 ( 2.883 0.429 1.933) 3.497 1.696 ( 2.938 1.641 0.800) 3.459 1.731 ( 1.044 -1.087 -0.169) 1.517 1.779 ( 0.509 1.747 1.904) 2.633 1.793 ( -1.261 1.604 -0.905) 2.232 1.831 ( 2.437 1.018 -0.328) 2.662 1.885 ( 0.483 -2.291 -1.520) 2.791 1.952 ( -0.327 1.445 -1.625) 2.199 1.959 ( -0.640 0.548 -0.344) 0.910 1.995 ( -1.168 5.595 -2.305) 6.163 2.047 ( -1.575 1.106 -0.046) 1.925 2.110 ( -1.779 -0.954 -0.082) 2.020 2.119 ( 0.029 -0.765 0.594) 0.969 2.152 ( 0.509 -1.478 0.103) 1.566 2.168 ( -0.708 0.606 0.616) 1.117 2.216 ( -0.930 -2.434 -1.075) 2.819 2.250 ( -1.619 -2.082 0.421) 2.671 2.337 ( -0.656 0.260 -1.650) 1.795 2.349 ( -0.658 0.281 -0.254) 0.759 2.372 ( -0.094 1.426 -1.210) 1.872 2.411 ( 0.232 0.127 0.585) 0.642 2.422 ( -0.610 -1.157 -1.211) 1.783 2.438 ( -1.392 -1.229 1.053) 2.135 2.498 ( -1.706 1.355 -1.361) 2.569 2.521 ( -2.085 -0.253 -1.059) 2.352 2.566 ( -1.152 1.097 1.893) 2.473 2.585 ( -1.538 -0.595 1.803) 2.444 2.599 ( -0.612 2.063 -0.898) 2.332 2.626 ( 0.014 -0.898 -0.091) 0.902 2.770 ( -2.878 1.875 0.321) 3.450 2.780 ( -1.875 1.233 -0.556) 2.312 2.820 ( -2.299 -0.109 0.140) 2.306 2.856 ( -2.310 -1.813 0.378) 2.961 2.882 ( -1.685 1.809 0.243) 2.484 2.935 ( -0.901 -2.152 -1.668) 2.868 2.960 ( -0.812 -0.599 0.082) 1.013 2.964 ( 0.340 -0.765 0.930) 1.251 2.993 ( -0.769 -0.339 -2.845) 2.967 2.999 ( 1.045 -1.334 -0.456) 1.755 3.058 ( -0.638 1.560 0.343) 1.720 3.076 ( -1.816 -0.016 0.361) 1.852 3.123 ( 0.989 0.057 0.660) 1.190 3.128 ( 1.130 0.135 -0.124) 1.144 3.175 ( 0.775 0.551 1.209) 1.538 3.187 ( 1.172 -0.333 0.742) 1.427 3.228 ( 1.824 0.386 -1.163) 2.198 3.257 ( 1.603 -1.515 -1.034) 2.435 3.281 ( 1.581 1.012 -0.140) 1.883 3.302 ( -0.278 -0.956 0.218) 1.019 3.333 ( 0.507 0.623 1.510) 1.710 3.345 ( 0.827 -0.348 0.476) 1.015 3.365 ( -1.110 1.150 1.277) 2.046 3.389 ( 1.107 1.205 1.764) 2.406 3.402 ( -1.898 -1.551 0.529) 2.508 3.418 ( 2.661 -1.106 -1.106) 3.087 3.484 ( 1.219 2.327 0.112) 2.629 3.500 ( 2.441 0.768 -0.946) 2.728 3.506 ( 1.022 1.400 -2.278) 2.863 3.542 ( 0.937 -0.696 -1.594) 1.976 3.556 ( -0.611 -0.614 -1.225) 1.500 3.562 ( -1.716 -0.506 -1.969) 2.660 3.608 ( -0.694 1.157 0.475) 1.430 3.640 ( -1.298 -1.337 -0.396) 1.905 3.683 ( -2.486 -0.084 -2.762) 3.717 3.700 ( -1.825 -2.130 -1.639) 3.249 3.743 ( -0.487 1.218 0.943) 1.615 3.771 ( -1.337 1.584 -0.977) 2.291 3.791 ( -0.365 -0.755 0.939) 1.259 3.802 ( 0.485 -0.018 -0.208) 0.528 3.822 ( -0.170 0.540 -1.467) 1.573 3.830 ( 1.772 -0.879 0.497) 2.040 3.874 ( 1.248 2.266 1.282) 2.887 3.897 ( 1.111 0.473 0.273) 1.238 3.907 ( 2.652 -0.277 0.209) 2.674 3.949 ( -0.334 1.257 1.724) 2.160 3.960 ( 4.185 -2.756 -0.284) 5.019 4.003 ( 2.950 -2.750 0.630) 4.082 4.015 ( -0.087 2.152 -0.913) 2.339 4.060 ( -0.743 -1.128 0.179) 1.363 4.115 ( -0.721 -0.990 -1.387) 1.850 4.124 ( -0.489 -1.174 2.043) 2.407 4.186 ( 0.315 3.607 -0.077) 3.622 4.226 ( 1.967 1.559 1.687) 3.024 4.252 ( -0.668 -1.754 0.652) 1.987 4.258 ( 0.491 -0.333 3.467) 3.517 4.283 ( 0.233 1.451 0.547) 1.568 4.318 ( 0.368 -1.476 2.035) 2.541 4.360 ( 0.829 0.311 2.590) 2.738 4.398 ( -0.392 1.382 -1.794) 2.298 4.403 ( 2.148 -2.432 1.558) 3.599 4.434 ( 1.020 3.091 0.197) 3.261 4.441 ( -0.741 -2.708 -1.177) 3.044 4.513 ( -0.605 -3.159 -0.583) 3.269 4.530 ( -1.976 2.673 -0.310) 3.339 4.573 ( -0.360 -0.745 -0.967) 1.272 4.595 ( -2.377 2.512 -0.182) 3.463 4.625 ( -2.911 0.312 -1.005) 3.095 4.665 ( 0.161 -1.501 -0.179) 1.520 4.674 ( 0.427 -1.287 -0.252) 1.379 4.755 ( -1.382 0.963 -2.557) 3.062 4.793 ( -3.254 -2.028 -3.102) 4.932 4.877 ( -0.241 1.685 2.702) 3.193 4.901 ( -0.703 1.586 0.762) 1.895 4.917 ( -0.361 -0.954 3.773) 3.909 4.941 ( -0.035 -1.667 0.219) 1.682 5.033 ( -3.407 5.060 -0.594) 6.129 5.058 ( -1.169 1.721 -0.715) 2.200 5.261 ( 0.769 1.999 0.576) 2.218 5.329 ( -1.119 -4.030 -0.412) 4.202 5.374 ( -5.339 4.264 0.715) 6.870 5.432 ( -5.827 -1.006 0.159) 5.915 5.639 ( 0.636 0.278 0.671) 0.965 5.648 ( 0.893 -0.571 1.089) 1.520 5.705 ( 0.958 0.931 -1.099) 1.730 5.719 ( -0.367 -0.433 -0.822) 0.999 5.775 ( 0.697 1.679 -0.022) 1.818 5.794 ( -0.647 0.834 -0.403) 1.130 5.797 ( 0.068 -0.079 0.199) 0.225 5.810 ( -1.328 -0.351 -0.236) 1.394 5.824 ( 0.640 0.129 0.682) 0.944 5.847 ( 1.852 -1.329 -0.614) 2.361 5.877 ( 0.311 -0.170 -0.568) 0.670 5.904 ( 0.892 -2.533 -2.978) 4.010 6.280 ( 0.117 0.441 -0.688) 0.826 6.286 ( 0.309 0.112 -0.083) 0.339 6.307 ( 1.716 0.542 0.463) 1.858 6.350 ( 2.493 -4.162 1.408) 5.051 6.637 ( 0.676 0.015 0.254) 0.722 6.640 ( 0.750 -0.253 0.188) 0.814 6.654 ( -0.095 0.478 -0.293) 0.569 6.665 ( 0.406 -0.505 -0.352) 0.738 6.682 ( 0.723 0.295 -0.084) 0.785 6.689 ( 0.385 -0.075 -0.168) 0.427 6.700 ( 1.255 0.167 0.518) 1.368 6.706 ( 1.402 -0.317 0.063) 1.438 7.455 ( -0.103 0.051 0.007) 0.115 7.456 ( -0.064 -0.081 -0.014) 0.105 7.458 ( -0.076 0.019 0.018) 0.081 7.459 ( -0.043 0.010 -0.007) 0.045 10.917 ( 0.080 2.222 1.964) 2.966 10.930 ( -5.273 2.451 -2.687) 6.406 11.043 ( -4.275 -1.025 -1.209) 4.560 11.072 ( -5.616 -3.441 0.140) 6.588 11.353 ( 1.554 1.760 2.614) 3.514 11.380 ( 0.465 -0.604 2.374) 2.494 11.457 ( -0.189 1.266 -0.169) 1.291 11.479 ( -1.063 -0.665 0.193) 1.269 12.912 ( -0.897 1.415 0.648) 1.796 12.939 ( -1.645 -1.133 -1.696) 2.620 12.983 ( -0.899 1.639 -0.399) 1.912 13.021 ( -0.218 -1.698 0.171) 1.720 13.049 ( 1.467 2.264 -2.206) 3.485 13.107 ( 1.122 -3.463 -0.534) 3.679 13.221 ( 2.824 2.560 0.716) 3.878 13.239 ( 3.949 1.444 0.231) 4.211 13.261 ( 4.186 -0.566 0.924) 4.324 13.291 ( 2.993 -3.597 -1.548) 4.929 13.449 ( -0.691 1.669 -0.673) 1.928 13.471 ( 0.624 0.132 -2.149) 2.242 13.607 ( 0.498 1.960 -1.645) 2.607 13.646 ( -1.225 -1.836 1.222) 2.523 13.733 ( -0.187 1.631 0.394) 1.689 13.766 ( -1.243 -1.450 0.460) 1.965 ======================= Grid point 9 (7/30) ======================= q-point: ( 0.29 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 11.436 6.089 -1.021) 12.996 0.673 ( 10.688 3.527 0.505) 11.267 0.783 ( 5.271 -5.210 -0.385) 7.421 0.825 ( 4.935 -6.970 0.989) 8.598 0.902 ( 5.206 2.025 1.638) 5.821 0.935 ( 0.906 2.284 3.648) 4.398 0.966 ( 2.020 -2.550 -0.404) 3.278 1.000 ( -0.561 -2.679 1.621) 3.181 1.080 ( -0.629 2.577 -1.750) 3.177 1.113 ( -0.499 0.850 -1.233) 1.578 1.169 ( 1.643 -0.277 -0.904) 1.896 1.185 ( -1.786 1.414 0.254) 2.292 1.197 ( -0.157 -2.420 -0.144) 2.430 1.208 ( 2.143 -0.058 1.505) 2.619 1.236 ( 2.702 2.224 -1.331) 3.744 1.274 ( -1.279 0.607 -4.814) 5.018 1.285 ( -1.556 -0.325 1.142) 1.957 1.324 ( 5.515 3.532 0.152) 6.551 1.338 ( 0.721 -1.485 -0.045) 1.651 1.367 ( 0.741 -0.383 -0.569) 1.010 1.438 ( 0.912 1.563 -0.075) 1.811 1.463 ( -0.240 0.762 -0.035) 0.799 1.500 ( 0.442 1.394 0.540) 1.559 1.509 ( 2.469 -0.826 -0.544) 2.660 1.530 ( 2.828 -2.687 0.097) 3.902 1.563 ( 2.796 -1.301 1.450) 3.408 1.598 ( 0.141 1.107 0.890) 1.427 1.638 ( 0.680 -0.864 -1.994) 2.277 1.696 ( -0.578 -0.105 0.342) 0.680 1.711 ( 1.090 -1.337 0.447) 1.782 1.736 ( -2.945 0.986 -0.005) 3.106 1.753 ( -2.483 0.172 1.140) 2.738 1.794 ( 1.101 2.855 2.435) 3.911 1.816 ( -4.866 1.507 -0.193) 5.098 1.838 ( 4.866 -0.133 3.522) 6.008 1.870 ( 3.486 -2.814 -0.269) 4.489 1.943 ( 2.875 1.252 -1.220) 3.365 1.979 ( 1.116 -2.087 -0.503) 2.419 2.018 ( 1.322 0.079 0.500) 1.416 2.041 ( -2.162 -2.022 2.465) 3.852 2.069 ( 1.488 2.137 -0.378) 2.631 2.121 ( -0.757 3.540 -1.874) 4.076 2.145 ( 0.801 -3.355 -1.739) 3.863 2.176 ( 1.854 -1.220 2.114) 3.066 2.213 ( 0.037 -0.931 -0.282) 0.973 2.244 ( 0.879 -2.487 4.297) 5.042 2.318 ( -0.158 -0.261 -4.651) 4.661 2.321 ( -1.055 -0.376 -5.210) 5.329 2.379 ( -0.015 0.891 -1.364) 1.630 2.392 ( -2.347 0.532 -0.171) 2.412 2.417 ( 0.083 -0.089 0.857) 0.865 2.426 ( 0.930 -0.987 1.363) 1.922 2.482 ( 0.122 0.046 1.283) 1.290 2.484 ( -1.053 0.128 0.875) 1.375 2.531 ( -3.170 1.536 2.220) 4.164 2.551 ( -1.669 -0.347 2.106) 2.709 2.578 ( -1.501 2.425 -0.728) 2.943 2.607 ( -1.009 -0.418 0.169) 1.106 2.676 ( -4.789 3.672 -0.733) 6.079 2.735 ( -2.860 -0.913 -1.318) 3.279 2.758 ( -4.155 -0.269 -1.621) 4.469 2.786 ( -3.578 -3.211 -0.290) 4.816 2.846 ( -4.706 0.890 -0.906) 4.875 2.857 ( -1.328 -0.011 -0.367) 1.378 2.917 ( -1.992 0.819 -1.859) 2.845 2.955 ( -1.173 -1.212 0.051) 1.688 2.984 ( -0.501 1.322 0.585) 1.530 3.026 ( 1.088 -1.726 0.547) 2.112 3.072 ( 0.263 0.350 0.572) 0.720 3.079 ( 0.571 -0.200 -1.789) 1.889 3.139 ( -0.805 0.891 -0.772) 1.427 3.161 ( 1.328 -0.915 1.575) 2.254 3.186 ( 1.546 2.509 1.213) 3.188 3.229 ( 1.723 -1.138 0.933) 2.266 3.239 ( -0.418 0.331 -1.006) 1.139 3.266 ( -0.752 -1.283 -1.445) 2.074 3.308 ( 1.183 0.170 0.205) 1.212 3.314 ( 0.964 -0.091 -0.677) 1.182 3.347 ( 1.122 -0.192 1.024) 1.531 3.357 ( 0.172 -0.607 1.261) 1.410 3.364 ( 1.399 1.636 1.633) 2.702 3.408 ( 2.474 -2.475 1.961) 4.012 3.452 ( 2.411 1.308 0.749) 2.844 3.463 ( 1.620 0.474 -0.374) 1.729 3.490 ( -0.060 0.320 -0.901) 0.958 3.511 ( -0.294 0.789 -0.462) 0.961 3.536 ( 0.634 -0.918 -0.968) 1.477 3.542 ( 0.975 -0.242 -0.987) 1.408 3.551 ( 1.459 1.448 -0.235) 2.069 3.576 ( 0.843 -1.041 -0.899) 1.613 3.603 ( 0.582 1.470 -1.422) 2.127 3.629 ( 0.987 -0.738 -0.212) 1.251 3.642 ( -0.448 -0.329 -1.563) 1.659 3.668 ( -1.100 -1.419 -1.144) 2.129 3.721 ( -1.527 1.359 -0.174) 2.052 3.758 ( 0.056 -0.149 -0.832) 0.847 3.769 ( -0.868 -0.381 0.098) 0.952 3.802 ( -0.188 -1.965 0.176) 1.981 3.829 ( 1.000 2.009 -0.733) 2.361 3.853 ( -0.014 -0.834 0.873) 1.208 3.893 ( 0.694 2.300 0.265) 2.417 3.914 ( -0.499 0.132 0.115) 0.529 3.942 ( 0.195 -0.730 -0.397) 0.854 3.961 ( 2.281 2.353 -0.171) 3.281 3.993 ( -0.443 -1.687 -2.229) 2.830 4.007 ( 0.113 -1.422 0.360) 1.471 4.080 ( 1.828 1.981 2.858) 3.928 4.084 ( 4.075 0.625 -0.364) 4.139 4.110 ( 0.497 -2.629 0.174) 2.681 4.131 ( 1.208 -2.489 1.302) 3.058 4.198 ( 0.511 2.025 -0.093) 2.091 4.229 ( -0.621 -1.339 0.143) 1.483 4.256 ( -0.801 0.869 0.867) 1.466 4.264 ( -0.149 0.471 1.962) 2.023 4.281 ( -1.350 1.330 1.105) 2.194 4.313 ( -1.660 -0.522 1.958) 2.619 4.380 ( 1.147 0.422 1.032) 1.599 4.402 ( -0.015 -0.110 -1.030) 1.036 4.420 ( 1.293 -0.113 -0.167) 1.309 4.450 ( 1.346 -1.163 1.357) 2.237 4.464 ( 0.551 0.894 -0.304) 1.093 4.485 ( -1.729 1.245 0.447) 2.177 4.523 ( 1.581 -0.886 0.161) 1.820 4.539 ( -2.298 2.186 -0.603) 3.229 4.577 ( 1.018 -3.325 0.866) 3.583 4.579 ( -0.749 -0.068 -2.064) 2.196 4.650 ( -1.172 -0.363 -1.004) 1.585 4.681 ( 0.078 -2.154 -0.199) 2.164 4.730 ( -0.731 0.301 -1.554) 1.744 4.737 ( -1.636 -0.390 -2.264) 2.821 4.854 ( -2.801 0.563 2.088) 3.538 4.880 ( -2.352 -0.975 0.721) 2.646 4.909 ( -1.111 2.063 2.859) 3.696 4.937 ( -0.747 0.575 1.072) 1.428 4.979 ( -2.087 3.168 -0.287) 3.804 5.017 ( -2.685 0.332 -0.878) 2.845 5.286 ( 1.527 1.245 0.351) 2.002 5.309 ( -0.054 0.285 -1.394) 1.424 5.337 ( -0.567 -0.756 1.553) 1.818 5.364 ( -1.464 -1.894 0.060) 2.395 5.657 ( 0.856 0.307 0.816) 1.222 5.666 ( 0.391 -0.642 1.130) 1.358 5.695 ( -1.238 0.421 -0.642) 1.457 5.700 ( -1.132 -0.094 -1.169) 1.630 5.761 ( -1.606 0.453 -0.742) 1.826 5.771 ( -1.355 -0.550 -0.892) 1.713 5.797 ( 0.511 0.618 0.778) 1.117 5.803 ( 0.172 0.019 0.689) 0.710 5.837 ( 0.285 1.345 0.085) 1.378 5.864 ( 0.122 0.383 -0.038) 0.404 5.877 ( -0.202 -1.214 -0.711) 1.421 5.892 ( -0.842 -1.297 -1.294) 2.016 6.281 ( 0.160 0.223 -0.794) 0.840 6.285 ( 0.103 -0.145 -0.709) 0.731 6.335 ( 0.614 0.818 0.623) 1.198 6.360 ( -0.576 -1.573 0.292) 1.700 6.647 ( -0.315 0.386 -0.054) 0.501 6.649 ( 0.300 0.223 0.222) 0.435 6.651 ( 0.107 -0.084 0.091) 0.164 6.662 ( -0.267 -0.788 -0.275) 0.876 6.702 ( 1.014 0.399 0.076) 1.092 6.706 ( 1.380 -0.105 -0.101) 1.387 6.732 ( 1.658 0.148 -0.000) 1.664 6.737 ( 1.483 -0.203 -0.550) 1.595 7.453 ( -0.113 0.082 -0.011) 0.140 7.454 ( -0.108 -0.075 -0.032) 0.135 7.457 ( -0.073 0.044 0.019) 0.088 7.458 ( -0.028 -0.049 0.011) 0.058 10.817 ( -4.570 3.749 -2.766) 6.527 10.895 ( -3.368 -3.314 -0.498) 4.752 10.973 ( -1.137 1.282 0.980) 1.974 11.011 ( -2.011 -2.293 1.833) 3.558 11.375 ( 0.216 1.004 1.325) 1.677 11.383 ( -0.431 0.309 1.004) 1.135 11.446 ( -0.998 0.298 -0.786) 1.304 11.456 ( -1.026 -0.562 0.536) 1.287 12.896 ( -0.928 -0.176 -0.082) 0.949 12.901 ( -1.532 -0.588 -0.599) 1.746 12.952 ( -2.082 1.962 -0.146) 2.864 12.993 ( -2.197 -1.977 0.008) 2.955 13.083 ( 2.131 1.834 -1.820) 3.349 13.133 ( 1.485 -3.252 -0.339) 3.591 13.275 ( 2.020 2.694 -0.275) 3.379 13.308 ( 2.040 0.508 -0.962) 2.312 13.337 ( 4.812 1.767 -0.272) 5.133 13.371 ( 4.039 -2.100 -0.005) 4.553 13.442 ( 0.391 1.630 0.553) 1.766 13.483 ( 0.524 -1.419 -0.123) 1.518 13.640 ( 1.599 -0.004 0.985) 1.878 13.650 ( 2.149 -0.628 0.282) 2.256 13.731 ( -0.085 0.699 -0.102) 0.711 13.745 ( -0.612 -0.625 -0.128) 0.884 ======================= Grid point 10 (8/30) ======================= q-point: ( 0.43 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 2.631 -0.367 -1.662) 3.134 0.791 ( 1.125 -2.251 -1.573) 2.968 0.877 ( 5.318 -0.219 1.321) 5.484 0.889 ( 1.667 -0.600 0.812) 1.949 0.930 ( -0.483 1.754 1.060) 2.105 0.952 ( -0.819 -0.036 0.131) 0.830 1.033 ( 2.213 0.370 0.749) 2.365 1.044 ( 4.189 -0.784 1.707) 4.591 1.080 ( 1.425 1.708 0.877) 2.391 1.106 ( -1.117 -0.182 -0.191) 1.147 1.149 ( 0.829 1.964 -0.317) 2.155 1.193 ( -2.394 1.911 -0.505) 3.105 1.208 ( -1.474 -2.239 -0.508) 2.728 1.243 ( 0.135 0.087 1.485) 1.494 1.263 ( 2.069 -1.307 -2.351) 3.393 1.280 ( 0.893 -2.396 -1.389) 2.910 1.302 ( 0.438 -1.491 1.442) 2.120 1.304 ( 4.157 -1.205 0.852) 4.412 1.364 ( -0.398 3.298 0.325) 3.338 1.404 ( 3.060 -0.586 0.993) 3.270 1.467 ( 0.010 5.301 -0.868) 5.372 1.498 ( 1.330 1.176 -0.806) 1.949 1.517 ( -0.170 0.533 -1.180) 1.306 1.540 ( 1.344 2.926 -1.438) 3.526 1.583 ( -1.615 0.229 2.113) 2.670 1.599 ( 0.863 0.269 -0.394) 0.986 1.627 ( 3.300 -1.858 1.440) 4.052 1.631 ( -0.597 0.570 -0.843) 1.180 1.658 ( -2.168 -1.286 -0.123) 2.523 1.684 ( -2.001 -4.722 3.427) 6.168 1.719 ( 0.699 -0.873 2.146) 2.419 1.724 ( 1.903 -1.564 0.340) 2.487 1.769 ( -1.565 0.145 -0.397) 1.621 1.777 ( -2.040 -0.293 -3.608) 4.155 1.876 ( -0.978 1.445 -1.995) 2.650 1.897 ( -1.762 -0.168 -0.415) 1.818 1.946 ( 1.423 2.785 0.676) 3.199 1.988 ( 0.242 -0.495 -0.835) 1.000 2.034 ( 0.198 0.817 2.285) 2.435 2.070 ( -0.787 -0.966 0.115) 1.252 2.089 ( 2.519 1.997 -1.216) 3.437 2.134 ( -0.446 0.236 0.325) 0.600 2.173 ( 3.671 1.505 -0.297) 3.979 2.216 ( 2.312 -2.679 -2.025) 4.078 2.223 ( -1.182 -1.678 1.991) 2.860 2.250 ( -1.229 -2.377 2.353) 3.564 2.302 ( -0.893 -0.504 -2.398) 2.608 2.314 ( 0.090 -1.249 -1.878) 2.258 2.358 ( 0.696 0.622 1.086) 1.433 2.380 ( 1.491 -0.879 0.837) 1.923 2.433 ( -1.258 0.113 0.003) 1.263 2.434 ( -0.406 0.395 0.236) 0.614 2.467 ( -1.802 2.056 0.383) 2.761 2.489 ( -1.318 0.722 0.686) 1.652 2.511 ( 2.460 -0.446 2.018) 3.213 2.531 ( -0.289 -1.174 2.900) 3.142 2.556 ( 1.141 0.312 0.188) 1.198 2.590 ( -1.752 -2.925 -1.246) 3.630 2.649 ( 1.356 2.401 0.092) 2.759 2.684 ( 0.597 -0.545 -1.171) 1.422 2.690 ( -2.151 0.473 -1.765) 2.822 2.721 ( -2.912 -2.112 0.037) 3.598 2.778 ( -2.409 3.398 0.634) 4.213 2.829 ( -1.274 -1.161 -0.044) 1.724 2.876 ( -1.426 3.753 -2.095) 4.529 2.944 ( -0.294 -2.251 0.262) 2.285 2.967 ( -0.889 1.794 -0.567) 2.081 3.027 ( -0.783 -2.737 -1.288) 3.124 3.067 ( 0.479 0.522 0.373) 0.800 3.082 ( 0.387 -0.164 0.374) 0.562 3.102 ( -1.575 0.959 -0.693) 1.970 3.145 ( -2.219 -1.712 -0.262) 2.815 3.199 ( -1.403 2.070 -0.286) 2.517 3.251 ( 0.320 -1.457 -0.739) 1.664 3.260 ( 2.224 0.825 1.090) 2.610 3.274 ( 1.342 -0.560 0.447) 1.522 3.310 ( -0.283 0.784 -0.196) 0.856 3.323 ( 0.131 -0.267 0.087) 0.310 3.366 ( 1.112 0.306 0.983) 1.516 3.377 ( 0.221 -0.554 0.864) 1.050 3.411 ( 2.208 1.626 -0.472) 2.783 3.441 ( -0.988 0.591 0.983) 1.513 3.451 ( 0.466 -0.672 0.071) 0.820 3.496 ( 0.873 -0.563 0.097) 1.043 3.502 ( 0.588 -0.893 -1.276) 1.665 3.507 ( -0.051 -0.184 0.367) 0.414 3.534 ( -0.492 0.206 -0.021) 0.534 3.544 ( -0.506 -0.938 0.471) 1.165 3.573 ( 0.553 1.062 -0.446) 1.278 3.595 ( 1.656 -0.572 -1.134) 2.087 3.623 ( 0.618 1.801 0.087) 1.906 3.636 ( -0.926 0.691 -0.621) 1.312 3.647 ( 1.164 0.393 -0.737) 1.433 3.665 ( 0.967 -2.183 0.461) 2.432 3.710 ( -0.144 -0.129 -0.157) 0.249 3.746 ( -0.029 -2.781 -0.332) 2.801 3.780 ( 0.626 0.650 0.242) 0.935 3.801 ( -0.008 -1.521 0.282) 1.547 3.849 ( 1.111 1.882 0.214) 2.196 3.857 ( 0.907 0.649 0.528) 1.234 3.886 ( -1.810 1.127 0.035) 2.132 3.905 ( -2.555 0.701 -1.084) 2.862 3.908 ( 0.234 2.169 -0.000) 2.182 3.977 ( -0.237 -2.407 -1.012) 2.622 4.003 ( 1.301 1.024 -0.309) 1.684 4.035 ( 1.502 -2.325 0.039) 2.768 4.092 ( 0.479 0.656 0.012) 0.812 4.110 ( -0.131 -0.950 0.276) 0.998 4.163 ( 1.248 -0.121 0.450) 1.332 4.166 ( 1.129 0.048 0.488) 1.231 4.196 ( -0.001 1.427 -1.064) 1.780 4.223 ( -0.661 -0.883 1.683) 2.012 4.231 ( -0.322 0.870 0.198) 0.948 4.258 ( -0.501 1.439 0.308) 1.555 4.271 ( 0.562 -1.703 0.443) 1.847 4.287 ( -1.417 -1.321 2.511) 3.171 4.399 ( 0.305 0.267 -1.118) 1.189 4.406 ( 0.521 -0.223 -1.140) 1.273 4.445 ( -0.005 2.244 -0.116) 2.247 4.453 ( 0.418 0.161 0.737) 0.862 4.458 ( -0.693 0.380 -0.718) 1.067 4.489 ( 1.118 -1.400 0.347) 1.825 4.521 ( 0.568 2.211 0.943) 2.470 4.546 ( 0.029 0.230 -0.727) 0.763 4.597 ( 2.538 0.102 0.092) 2.542 4.610 ( 0.752 0.462 0.060) 0.884 4.631 ( -0.336 -1.720 0.035) 1.753 4.671 ( -0.711 -2.605 0.173) 2.706 4.706 ( -0.794 -0.105 -0.937) 1.232 4.723 ( 0.380 -1.223 -1.027) 1.642 4.795 ( -2.822 0.108 0.987) 2.991 4.817 ( -3.063 -1.420 0.251) 3.386 4.898 ( -0.489 3.452 0.730) 3.562 4.922 ( -0.239 1.765 0.146) 1.787 4.945 ( -1.940 0.796 -0.275) 2.115 4.970 ( -1.151 -0.738 0.274) 1.394 5.310 ( 0.331 0.674 -0.037) 0.752 5.316 ( 1.034 1.039 -0.639) 1.599 5.330 ( -0.636 -0.500 0.917) 1.223 5.358 ( 0.302 -2.072 -0.044) 2.095 5.659 ( -0.831 0.360 -0.212) 0.931 5.667 ( -0.494 -0.432 0.006) 0.656 5.679 ( -0.180 0.331 0.040) 0.378 5.687 ( 0.685 -0.443 0.302) 0.870 5.737 ( -0.694 0.268 -0.243) 0.783 5.746 ( -0.701 -0.630 -0.538) 1.085 5.808 ( 0.275 0.358 0.201) 0.494 5.808 ( 0.093 0.155 0.589) 0.616 5.838 ( -0.089 1.229 -0.051) 1.233 5.861 ( -0.186 0.385 0.017) 0.428 5.866 ( -0.413 -1.049 -0.636) 1.294 5.874 ( -0.576 -0.603 -0.190) 0.855 6.281 ( 0.061 0.174 -0.310) 0.361 6.286 ( 0.083 -0.245 -0.259) 0.366 6.340 ( -0.018 0.434 0.206) 0.481 6.351 ( -0.309 -0.522 0.094) 0.614 6.643 ( -0.002 0.279 -0.032) 0.281 6.648 ( -0.165 -0.090 -0.019) 0.189 6.652 ( -0.066 0.215 0.068) 0.235 6.659 ( -0.042 -0.494 -0.045) 0.498 6.721 ( 0.664 0.526 0.147) 0.860 6.728 ( 0.687 -0.170 -0.005) 0.708 6.754 ( 0.502 -0.019 -0.402) 0.643 6.757 ( 0.629 -0.255 -0.061) 0.681 7.451 ( -0.049 0.088 -0.009) 0.101 7.453 ( -0.053 -0.063 -0.018) 0.084 7.456 ( -0.026 0.067 0.008) 0.073 7.458 ( -0.009 -0.081 0.007) 0.082 10.748 ( -1.706 3.491 -1.086) 4.034 10.833 ( -1.751 -4.718 -0.686) 5.079 10.971 ( -0.205 1.485 1.016) 1.811 10.991 ( -0.487 -0.620 0.745) 1.085 11.374 ( -0.233 0.651 0.301) 0.754 11.379 ( -0.161 0.140 0.376) 0.432 11.427 ( -0.489 0.472 -0.393) 0.785 11.441 ( -0.517 -0.777 0.131) 0.943 12.880 ( -0.393 -0.098 -0.180) 0.443 12.881 ( -0.458 -0.152 0.003) 0.483 12.913 ( -1.366 1.735 -0.064) 2.209 12.955 ( -1.261 -2.195 0.079) 2.533 13.112 ( 1.041 1.467 -0.815) 1.975 13.154 ( 0.574 -2.745 -0.118) 2.807 13.290 ( 0.142 3.463 -0.501) 3.502 13.340 ( 1.041 -1.237 -0.357) 1.655 13.402 ( 1.596 1.992 -0.392) 2.582 13.429 ( 1.680 -0.643 -0.191) 1.808 13.461 ( 0.930 0.052 0.321) 0.986 13.486 ( -0.275 -1.839 0.825) 2.034 13.674 ( 1.112 1.486 1.131) 2.173 13.697 ( 1.833 -0.527 1.241) 2.276 13.725 ( -0.554 0.483 -1.004) 1.244 13.746 ( 0.514 -1.209 -0.766) 1.521 ======================= Grid point 21 (9/30) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.306 ( 2.147 0.000 15.543) 15.691 0.317 ( -1.934 0.000 16.771) 16.882 0.539 ( -4.907 0.000 27.171) 27.611 0.764 ( -2.405 0.000 -4.976) 5.527 0.805 ( -2.112 0.000 5.303) 5.708 0.816 ( 1.987 0.000 2.279) 3.024 0.926 ( 0.187 0.000 -4.458) 4.462 0.958 ( -2.929 0.000 -9.930) 10.353 0.980 ( -0.091 0.000 -2.103) 2.104 1.070 ( 3.317 0.000 -7.277) 7.998 1.092 ( -0.136 0.000 -3.410) 3.413 1.164 ( -0.084 0.000 0.828) 0.832 1.185 ( 0.549 0.000 1.417) 1.520 1.214 ( -0.744 0.000 -1.240) 1.446 1.217 ( 5.900 0.000 -6.918) 9.092 1.248 ( -1.045 0.000 -0.393) 1.116 1.272 ( 1.512 0.000 0.024) 1.512 1.325 ( -0.508 0.000 2.385) 2.438 1.401 ( 0.406 0.000 -0.211) 0.458 1.424 ( -4.427 0.000 -2.904) 5.294 1.446 ( -1.528 0.000 -1.241) 1.968 1.449 ( 3.301 0.000 0.582) 3.352 1.486 ( 1.064 0.000 -0.624) 1.234 1.497 ( 1.275 0.000 2.225) 2.564 1.557 ( -1.233 0.000 -0.654) 1.396 1.572 ( -3.418 0.000 -6.027) 6.929 1.598 ( 5.872 0.000 5.590) 8.107 1.618 ( 1.184 0.000 5.776) 5.896 1.653 ( 1.700 0.000 2.089) 2.693 1.665 ( -0.719 0.000 -2.658) 2.753 1.696 ( -2.465 0.000 2.346) 3.404 1.706 ( 2.983 0.000 0.260) 2.994 1.746 ( 0.714 0.000 -1.901) 2.031 1.760 ( -2.648 0.000 0.389) 2.676 1.807 ( -2.489 0.000 0.040) 2.489 1.852 ( 0.237 0.000 -4.035) 4.042 1.917 ( -4.005 0.000 4.669) 6.151 1.952 ( -0.868 0.000 3.231) 3.345 1.986 ( 0.508 0.000 3.148) 3.189 2.050 ( 0.917 0.000 0.040) 0.918 2.102 ( -0.571 0.000 0.202) 0.606 2.124 ( -1.998 0.000 0.675) 2.109 2.136 ( 1.461 0.000 0.446) 1.527 2.212 ( 1.688 0.000 -2.126) 2.715 2.268 ( -0.692 0.000 -0.580) 0.903 2.273 ( 1.034 0.000 -4.263) 4.386 2.292 ( -1.182 0.000 -0.523) 1.292 2.326 ( 2.337 0.000 -4.355) 4.942 2.342 ( -0.513 0.000 -1.921) 1.988 2.373 ( -3.091 0.000 -5.380) 6.204 2.421 ( 0.741 0.000 -1.502) 1.675 2.439 ( -3.587 0.000 0.250) 3.596 2.520 ( 0.512 0.000 -1.098) 1.211 2.526 ( -1.570 0.000 0.477) 1.641 2.595 ( 1.137 0.000 2.297) 2.563 2.607 ( 0.862 0.000 1.166) 1.450 2.635 ( -0.954 0.000 5.199) 5.285 2.666 ( 1.000 0.000 3.726) 3.857 2.772 ( -0.041 0.000 -2.534) 2.535 2.776 ( -1.342 0.000 0.708) 1.517 2.836 ( 2.131 0.000 -2.843) 3.552 2.854 ( 1.792 0.000 -1.392) 2.270 2.858 ( -1.334 0.000 1.503) 2.010 2.925 ( -1.659 0.000 -3.501) 3.875 2.983 ( 1.387 0.000 2.481) 2.842 2.994 ( 0.212 0.000 2.303) 2.313 2.998 ( 0.934 0.000 0.369) 1.005 3.024 ( -2.264 0.000 -1.110) 2.521 3.069 ( -2.350 0.000 -1.030) 2.566 3.076 ( 0.307 0.000 -1.095) 1.137 3.112 ( -2.064 0.000 -2.124) 2.962 3.121 ( -1.566 0.000 -1.493) 2.163 3.145 ( 2.736 0.000 -1.827) 3.290 3.149 ( 0.076 0.000 -0.961) 0.964 3.207 ( 1.545 0.000 1.008) 1.845 3.243 ( -0.660 0.000 -0.343) 0.744 3.252 ( -1.521 0.000 0.474) 1.594 3.308 ( 2.409 0.000 -2.959) 3.816 3.319 ( 3.173 0.000 1.690) 3.595 3.324 ( -0.245 0.000 2.113) 2.127 3.379 ( -2.918 0.000 0.427) 2.949 3.384 ( 0.877 0.000 0.833) 1.209 3.401 ( 1.669 0.000 3.747) 4.102 3.459 ( -1.104 0.000 0.210) 1.124 3.474 ( -0.632 0.000 3.292) 3.352 3.476 ( -1.103 0.000 1.382) 1.768 3.508 ( -0.945 0.000 -0.051) 0.946 3.538 ( -1.317 0.000 -0.898) 1.594 3.553 ( -0.794 0.000 -0.925) 1.219 3.579 ( -1.826 0.000 -2.398) 3.014 3.639 ( 0.424 0.000 0.033) 0.425 3.647 ( 0.589 0.000 -1.452) 1.567 3.700 ( 0.273 0.000 0.735) 0.784 3.710 ( -1.410 0.000 -2.829) 3.161 3.734 ( -0.747 0.000 -0.371) 0.834 3.759 ( 0.625 0.000 1.785) 1.892 3.775 ( -0.132 0.000 -0.704) 0.716 3.791 ( -1.677 0.000 -0.812) 1.863 3.799 ( 0.098 0.000 -0.534) 0.543 3.827 ( 1.666 0.000 0.068) 1.667 3.878 ( 1.642 0.000 2.737) 3.192 3.895 ( -1.582 0.000 0.385) 1.628 3.900 ( 1.528 0.000 -1.179) 1.930 3.908 ( 1.588 0.000 1.078) 1.920 3.968 ( -1.020 0.000 -1.235) 1.602 3.984 ( 0.041 0.000 -1.729) 1.729 4.005 ( -0.003 0.000 -2.135) 2.135 4.020 ( -0.004 0.000 -0.759) 0.759 4.104 ( 0.059 0.000 0.662) 0.665 4.128 ( 0.047 0.000 -1.065) 1.066 4.200 ( 0.555 0.000 4.606) 4.639 4.236 ( 2.073 0.000 1.710) 2.688 4.276 ( -1.064 0.000 0.042) 1.065 4.307 ( -0.612 0.000 -0.335) 0.698 4.311 ( -0.377 0.000 -0.508) 0.632 4.337 ( 1.568 0.000 2.510) 2.959 4.371 ( 0.056 0.000 -1.469) 1.470 4.388 ( 1.293 0.000 1.308) 1.839 4.404 ( 1.947 0.000 3.004) 3.580 4.444 ( 0.054 0.000 2.461) 2.461 4.487 ( -1.355 0.000 -1.812) 2.263 4.509 ( -0.629 0.000 -0.610) 0.876 4.560 ( -1.734 0.000 0.227) 1.749 4.608 ( -2.172 0.000 1.657) 2.732 4.615 ( -0.556 0.000 1.095) 1.228 4.670 ( 0.591 0.000 -1.114) 1.261 4.672 ( -0.598 0.000 1.008) 1.172 4.685 ( -0.758 0.000 -0.340) 0.831 4.788 ( -0.946 0.000 0.017) 0.946 4.849 ( -2.670 0.000 -2.991) 4.009 4.870 ( -0.121 0.000 -0.710) 0.721 4.879 ( 1.611 0.000 -0.352) 1.649 4.938 ( 1.545 0.000 0.607) 1.660 4.964 ( -0.397 0.000 0.177) 0.435 5.033 ( 1.799 0.000 2.606) 3.167 5.115 ( 3.475 0.000 -1.899) 3.960 5.237 ( 2.936 0.000 0.443) 2.969 5.298 ( -1.018 0.000 -1.980) 2.226 5.427 ( 0.340 0.000 0.015) 0.341 5.460 ( -0.015 0.000 -0.898) 0.898 5.636 ( 0.049 0.000 0.351) 0.355 5.651 ( 1.284 0.000 0.785) 1.505 5.652 ( -4.285 0.000 0.366) 4.300 5.662 ( -0.538 0.000 -0.594) 0.801 5.760 ( -0.483 0.000 1.183) 1.277 5.787 ( 0.167 0.000 0.510) 0.536 5.793 ( 0.627 0.000 -0.501) 0.803 5.794 ( 0.899 0.000 0.489) 1.024 5.824 ( -0.753 0.000 -0.598) 0.961 5.827 ( -0.169 0.000 -1.465) 1.475 5.895 ( 0.332 0.000 0.940) 0.997 5.921 ( -6.959 0.000 -0.399) 6.971 6.264 ( 1.282 0.000 0.351) 1.329 6.273 ( -0.744 0.000 -0.086) 0.749 6.303 ( 6.342 0.000 0.091) 6.342 6.307 ( -1.134 0.000 -0.115) 1.140 6.631 ( 0.349 0.000 0.169) 0.388 6.634 ( 0.231 0.000 0.056) 0.238 6.647 ( -0.064 0.000 -0.033) 0.072 6.648 ( -0.283 0.000 -0.113) 0.305 6.679 ( 0.237 0.000 -0.039) 0.240 6.683 ( -0.034 0.000 -0.229) 0.231 6.694 ( 0.200 0.000 0.366) 0.417 6.701 ( -0.275 0.000 0.107) 0.295 7.457 ( 0.008 0.000 -0.008) 0.011 7.458 ( -0.007 0.000 -0.033) 0.034 7.458 ( -0.014 0.000 0.030) 0.033 7.459 ( 0.010 0.000 0.003) 0.010 10.880 ( 2.326 0.000 0.384) 2.357 10.914 ( -3.315 0.000 -1.155) 3.511 11.106 ( -2.108 0.000 -0.755) 2.239 11.121 ( 10.139 0.000 -1.354) 10.229 11.322 ( 1.696 0.000 2.811) 3.283 11.387 ( 0.165 0.000 2.172) 2.179 11.419 ( -0.233 0.000 -1.256) 1.278 11.481 ( 1.050 0.000 -2.050) 2.303 12.875 ( 1.114 0.000 1.241) 1.668 12.953 ( -1.288 0.000 -2.363) 2.691 13.039 ( 0.790 0.000 0.634) 1.013 13.040 ( 0.481 0.000 2.904) 2.943 13.074 ( -8.634 0.000 -0.658) 8.659 13.146 ( -0.724 0.000 -1.770) 1.912 13.159 ( -1.050 0.000 2.461) 2.675 13.228 ( -5.416 0.000 0.578) 5.447 13.237 ( 1.485 0.000 -0.422) 1.544 13.262 ( 0.386 0.000 3.792) 3.811 13.344 ( 2.163 0.000 -4.332) 4.842 13.403 ( 0.370 0.000 -3.219) 3.241 13.590 ( -2.197 0.000 3.192) 3.875 13.693 ( 0.839 0.000 -1.700) 1.896 13.770 ( -1.773 0.000 0.151) 1.779 13.793 ( 0.760 0.000 -0.714) 1.043 ======================= Grid point 22 (10/30) ======================= q-point: ( 0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( 4.267 0.000 13.853) 14.495 0.474 ( 9.870 0.000 12.329) 15.793 0.742 ( 11.680 0.000 10.802) 15.909 0.774 ( 5.980 0.000 -3.934) 7.158 0.847 ( 3.654 0.000 -0.708) 3.722 0.876 ( 1.634 0.000 -0.451) 1.695 0.892 ( 4.345 0.000 2.647) 5.088 0.961 ( 4.161 0.000 -9.234) 10.128 0.978 ( 0.057 0.000 0.963) 0.965 1.068 ( -1.197 0.000 -4.350) 4.511 1.097 ( -0.360 0.000 -2.872) 2.894 1.168 ( 0.434 0.000 0.448) 0.624 1.199 ( 2.108 0.000 1.825) 2.788 1.214 ( 0.254 0.000 -1.462) 1.484 1.217 ( -0.374 0.000 -0.731) 0.821 1.283 ( -1.192 0.000 0.449) 1.274 1.292 ( -0.977 0.000 -1.452) 1.749 1.330 ( -1.135 0.000 0.357) 1.190 1.367 ( 2.682 0.000 2.992) 4.018 1.391 ( 0.821 0.000 -2.423) 2.558 1.430 ( -1.329 0.000 -2.213) 2.581 1.454 ( -4.349 0.000 2.950) 5.255 1.482 ( -1.127 0.000 1.947) 2.249 1.513 ( 1.607 0.000 -2.316) 2.819 1.526 ( -0.015 0.000 -3.589) 3.589 1.568 ( 3.496 0.000 -1.096) 3.664 1.589 ( -1.577 0.000 -0.205) 1.590 1.629 ( -0.137 0.000 -0.410) 0.432 1.633 ( -0.514 0.000 -5.745) 5.768 1.702 ( 0.774 0.000 1.247) 1.468 1.722 ( 1.869 0.000 0.638) 1.975 1.745 ( 2.372 0.000 4.807) 5.360 1.777 ( 1.323 0.000 -0.387) 1.378 1.813 ( 2.589 0.000 2.662) 3.713 1.847 ( -0.027 0.000 -0.696) 0.697 1.851 ( 4.548 0.000 0.555) 4.582 1.929 ( -5.688 0.000 3.597) 6.730 1.931 ( 4.192 0.000 3.659) 5.564 1.982 ( 4.964 0.000 1.090) 5.082 2.017 ( -4.022 0.000 -4.009) 5.679 2.076 ( 1.113 0.000 2.123) 2.397 2.164 ( -0.043 0.000 0.811) 0.812 2.172 ( 3.510 0.000 4.024) 5.340 2.189 ( -2.541 0.000 -1.116) 2.775 2.255 ( -1.879 0.000 -3.299) 3.797 2.258 ( -3.564 0.000 -3.985) 5.346 2.278 ( 1.081 0.000 -0.242) 1.107 2.280 ( 0.390 0.000 -1.882) 1.922 2.328 ( 0.957 0.000 -1.816) 2.053 2.367 ( 0.767 0.000 -3.186) 3.277 2.423 ( 0.793 0.000 -0.136) 0.805 2.426 ( 0.158 0.000 0.058) 0.168 2.471 ( -3.263 0.000 0.354) 3.283 2.514 ( -0.902 0.000 -1.243) 1.536 2.590 ( -2.852 0.000 2.247) 3.631 2.603 ( -1.683 0.000 1.347) 2.156 2.615 ( -1.829 0.000 2.934) 3.457 2.670 ( -1.975 0.000 2.838) 3.458 2.725 ( -3.748 0.000 -2.333) 4.415 2.746 ( -1.950 0.000 -0.776) 2.099 2.827 ( -2.245 0.000 -4.061) 4.640 2.831 ( -1.562 0.000 -0.675) 1.701 2.862 ( -0.447 0.000 -1.631) 1.691 2.916 ( -0.228 0.000 -1.355) 1.374 2.958 ( -2.883 0.000 -0.536) 2.932 2.984 ( -2.155 0.000 0.005) 2.155 2.986 ( -1.994 0.000 0.327) 2.021 2.998 ( -1.819 0.000 -0.196) 1.829 3.061 ( 2.088 0.000 1.059) 2.342 3.079 ( 3.207 0.000 1.412) 3.504 3.112 ( -0.037 0.000 -0.726) 0.727 3.132 ( 0.533 0.000 -2.223) 2.286 3.171 ( 3.565 0.000 -1.192) 3.760 3.172 ( 1.047 0.000 1.602) 1.914 3.247 ( 0.343 0.000 -2.947) 2.967 3.248 ( 1.872 0.000 0.893) 2.074 3.268 ( 3.270 0.000 1.238) 3.497 3.318 ( -1.640 0.000 0.776) 1.814 3.335 ( 0.569 0.000 2.071) 2.147 3.372 ( 3.389 0.000 -2.797) 4.394 3.383 ( -0.572 0.000 0.562) 0.802 3.398 ( 2.694 0.000 2.044) 3.382 3.435 ( 0.519 0.000 3.700) 3.737 3.441 ( 0.351 0.000 -1.231) 1.280 3.478 ( -0.090 0.000 3.091) 3.092 3.491 ( 1.995 0.000 0.084) 1.996 3.502 ( 1.300 0.000 0.528) 1.404 3.518 ( -0.429 0.000 1.351) 1.418 3.526 ( -2.732 0.000 -0.317) 2.750 3.543 ( 0.324 0.000 -1.051) 1.100 3.636 ( -1.596 0.000 -0.323) 1.628 3.654 ( -0.158 0.000 -0.041) 0.163 3.669 ( -3.788 0.000 1.806) 4.196 3.679 ( -0.346 0.000 -1.819) 1.851 3.695 ( -1.445 0.000 -2.560) 2.940 3.754 ( -0.463 0.000 -1.512) 1.582 3.777 ( 0.007 0.000 2.250) 2.250 3.777 ( -0.358 0.000 -1.532) 1.573 3.822 ( 1.503 0.000 0.358) 1.545 3.855 ( 0.527 0.000 -0.487) 0.718 3.883 ( 1.714 0.000 -0.092) 1.716 3.895 ( 0.675 0.000 3.439) 3.504 3.934 ( -0.914 0.000 -1.280) 1.572 3.964 ( 2.869 0.000 0.555) 2.922 3.969 ( 3.583 0.000 -1.052) 3.734 3.982 ( 0.646 0.000 -0.320) 0.721 3.996 ( -1.036 0.000 -3.209) 3.372 4.009 ( 1.046 0.000 -1.546) 1.867 4.136 ( 1.569 0.000 0.829) 1.775 4.154 ( 1.985 0.000 -1.104) 2.271 4.207 ( -0.924 0.000 2.480) 2.647 4.242 ( -1.146 0.000 0.664) 1.324 4.260 ( 0.150 0.000 0.815) 0.829 4.290 ( -1.228 0.000 1.515) 1.950 4.308 ( 0.013 0.000 1.258) 1.258 4.348 ( -1.673 0.000 -1.544) 2.277 4.379 ( 1.382 0.000 2.264) 2.653 4.403 ( 1.507 0.000 -0.432) 1.567 4.434 ( -2.743 0.000 -2.992) 4.059 4.465 ( 1.289 0.000 5.588) 5.734 4.482 ( -2.144 0.000 -1.594) 2.671 4.483 ( 1.269 0.000 0.023) 1.269 4.544 ( 0.313 0.000 1.277) 1.315 4.566 ( -2.078 0.000 0.796) 2.225 4.597 ( -0.895 0.000 2.096) 2.279 4.653 ( -1.784 0.000 -1.774) 2.516 4.659 ( -1.445 0.000 5.033) 5.236 4.679 ( -0.684 0.000 -2.211) 2.314 4.764 ( -1.486 0.000 0.444) 1.551 4.793 ( -0.718 0.000 0.197) 0.744 4.864 ( -0.094 0.000 -0.668) 0.674 4.889 ( -0.721 0.000 0.633) 0.960 4.942 ( -0.940 0.000 -2.810) 2.963 4.973 ( 0.930 0.000 2.065) 2.264 4.998 ( -5.991 0.000 3.390) 6.883 5.038 ( -2.077 0.000 0.266) 2.094 5.263 ( 0.442 0.000 0.898) 1.001 5.269 ( -0.533 0.000 -2.608) 2.662 5.410 ( -1.627 0.000 0.981) 1.900 5.422 ( -2.800 0.000 0.084) 2.802 5.646 ( 0.681 0.000 0.692) 0.971 5.663 ( 1.142 0.000 -1.867) 2.188 5.686 ( 1.099 0.000 -2.503) 2.733 5.687 ( 1.683 0.000 1.645) 2.354 5.760 ( 0.463 0.000 0.267) 0.535 5.781 ( -1.790 0.000 -0.442) 1.844 5.795 ( 0.894 0.000 0.410) 0.983 5.797 ( -1.287 0.000 -1.130) 1.713 5.836 ( 0.962 0.000 -1.094) 1.457 5.840 ( 2.328 0.000 -0.590) 2.401 5.871 ( -1.211 0.000 0.665) 1.381 5.912 ( 0.601 0.000 1.884) 1.978 6.263 ( -0.029 0.000 -0.550) 0.551 6.281 ( -0.735 0.000 -0.644) 0.977 6.305 ( 1.979 0.000 0.119) 1.983 6.373 ( 0.847 0.000 -2.938) 3.058 6.643 ( 0.706 0.000 -0.266) 0.754 6.643 ( 0.128 0.000 -0.353) 0.376 6.651 ( 0.763 0.000 0.614) 0.979 6.662 ( 1.177 0.000 -0.261) 1.205 6.678 ( -0.054 0.000 -0.106) 0.119 6.684 ( 0.342 0.000 -0.067) 0.348 6.704 ( 0.521 0.000 -0.166) 0.547 6.707 ( 1.056 0.000 0.437) 1.143 7.455 ( -0.160 0.000 0.037) 0.165 7.457 ( -0.096 0.000 -0.044) 0.106 7.459 ( -0.072 0.000 0.010) 0.073 7.459 ( 0.002 0.000 0.012) 0.012 10.826 ( -4.521 0.000 -1.502) 4.764 10.933 ( 2.409 0.000 1.914) 3.077 11.021 ( -4.936 0.000 -2.121) 5.372 11.146 ( -4.402 0.000 -2.566) 5.095 11.367 ( 1.338 0.000 2.642) 2.962 11.399 ( 0.182 0.000 1.896) 1.905 11.423 ( 0.140 0.000 -2.861) 2.864 11.486 ( -0.147 0.000 -1.898) 1.904 12.920 ( 1.843 0.000 1.818) 2.589 12.930 ( -2.794 0.000 -0.014) 2.794 12.936 ( -0.867 0.000 0.658) 1.089 13.040 ( -1.047 0.000 0.028) 1.048 13.052 ( -0.671 0.000 3.487) 3.551 13.160 ( 2.731 0.000 -0.654) 2.808 13.194 ( 2.616 0.000 0.984) 2.794 13.223 ( 2.657 0.000 0.090) 2.658 13.250 ( 0.200 0.000 0.466) 0.507 13.320 ( 3.700 0.000 1.537) 4.007 13.380 ( 2.348 0.000 -5.152) 5.662 13.425 ( 2.536 0.000 -1.043) 2.742 13.588 ( 1.651 0.000 2.078) 2.654 13.707 ( 0.754 0.000 -1.099) 1.332 13.715 ( -2.695 0.000 1.488) 3.078 13.782 ( -1.647 0.000 -0.454) 1.708 ======================= Grid point 23 (11/30) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 9.314 0.000 4.471) 10.332 0.696 ( 8.899 0.000 5.112) 10.263 0.840 ( 0.329 0.000 -2.273) 2.297 0.891 ( 3.208 0.000 0.881) 3.327 0.916 ( 4.699 0.000 3.245) 5.710 0.941 ( 0.574 0.000 -2.255) 2.327 1.007 ( 2.575 0.000 0.282) 2.590 1.029 ( 4.094 0.000 2.148) 4.623 1.040 ( 4.653 0.000 -0.846) 4.729 1.058 ( 4.992 0.000 -7.462) 8.978 1.097 ( 2.016 0.000 1.139) 2.316 1.159 ( 0.149 0.000 -1.268) 1.277 1.163 ( -2.068 0.000 -0.946) 2.274 1.199 ( -0.539 0.000 -1.465) 1.561 1.267 ( 2.385 0.000 0.436) 2.425 1.269 ( -2.765 0.000 -0.083) 2.766 1.299 ( 2.465 0.000 2.380) 3.427 1.356 ( -0.902 0.000 1.421) 1.683 1.381 ( 1.495 0.000 -3.314) 3.636 1.381 ( 3.673 0.000 4.959) 6.171 1.428 ( -3.256 0.000 0.102) 3.257 1.435 ( -3.046 0.000 2.236) 3.779 1.463 ( 1.855 0.000 3.479) 3.943 1.542 ( 0.735 0.000 -0.848) 1.123 1.554 ( -1.668 0.000 -1.783) 2.442 1.560 ( 3.004 0.000 -1.975) 3.595 1.588 ( 0.675 0.000 -1.250) 1.420 1.650 ( 4.856 0.000 -1.970) 5.241 1.675 ( 4.667 0.000 3.138) 5.624 1.708 ( -4.901 0.000 0.437) 4.920 1.740 ( 1.223 0.000 -0.952) 1.550 1.771 ( 0.900 0.000 1.378) 1.646 1.820 ( 5.393 0.000 -4.833) 7.242 1.821 ( -3.313 0.000 3.195) 4.602 1.843 ( -3.848 0.000 -4.537) 5.949 1.874 ( -2.889 0.000 3.605) 4.619 1.881 ( 4.255 0.000 0.951) 4.360 1.959 ( 1.002 0.000 -1.377) 1.703 2.018 ( 2.035 0.000 -0.539) 2.105 2.058 ( -2.582 0.000 0.107) 2.584 2.098 ( -0.380 0.000 -3.864) 3.882 2.129 ( 2.582 0.000 2.299) 3.457 2.164 ( -0.682 0.000 -1.570) 1.712 2.168 ( -3.139 0.000 3.995) 5.080 2.237 ( 1.960 0.000 -0.884) 2.151 2.276 ( 0.501 0.000 -1.968) 2.031 2.306 ( 3.408 0.000 0.780) 3.496 2.336 ( 4.439 0.000 2.204) 4.956 2.353 ( -1.208 0.000 -1.057) 1.605 2.371 ( 3.102 0.000 1.111) 3.294 2.407 ( -1.474 0.000 -0.636) 1.606 2.441 ( 1.367 0.000 -1.211) 1.826 2.460 ( 1.823 0.000 -0.842) 2.008 2.488 ( -1.035 0.000 -1.600) 1.906 2.527 ( -3.425 0.000 0.838) 3.526 2.553 ( -3.275 0.000 1.975) 3.825 2.573 ( -2.878 0.000 1.942) 3.472 2.627 ( -4.172 0.000 -2.513) 4.870 2.637 ( -1.231 0.000 2.866) 3.119 2.690 ( -2.581 0.000 -2.355) 3.494 2.738 ( -4.660 0.000 -5.148) 6.944 2.794 ( -2.035 0.000 -0.405) 2.075 2.851 ( -2.078 0.000 0.279) 2.097 2.859 ( -3.784 0.000 -1.122) 3.947 2.881 ( -3.929 0.000 2.020) 4.418 2.900 ( -1.750 0.000 -2.409) 2.977 2.981 ( 0.168 0.000 0.027) 0.170 3.013 ( 0.723 0.000 -1.763) 1.905 3.100 ( -0.578 0.000 0.839) 1.018 3.101 ( -1.168 0.000 -1.097) 1.602 3.120 ( 0.362 0.000 -0.461) 0.586 3.157 ( 5.138 0.000 1.555) 5.368 3.202 ( -0.229 0.000 2.433) 2.444 3.219 ( -1.401 0.000 -4.202) 4.430 3.241 ( 2.681 0.000 -0.330) 2.701 3.257 ( 0.070 0.000 2.003) 2.004 3.317 ( 0.274 0.000 1.053) 1.088 3.337 ( 1.957 0.000 2.117) 2.883 3.375 ( 2.534 0.000 1.277) 2.838 3.377 ( 0.138 0.000 2.734) 2.737 3.395 ( -1.115 0.000 1.927) 2.227 3.433 ( 2.492 0.000 -2.628) 3.622 3.444 ( 0.606 0.000 -3.565) 3.616 3.493 ( -0.177 0.000 0.724) 0.745 3.493 ( 0.022 0.000 1.932) 1.932 3.506 ( 3.214 0.000 0.243) 3.223 3.520 ( 0.599 0.000 -1.965) 2.055 3.535 ( 1.356 0.000 0.509) 1.448 3.539 ( 2.303 0.000 0.563) 2.370 3.543 ( 0.250 0.000 2.785) 2.796 3.604 ( -0.723 0.000 -0.730) 1.028 3.624 ( -2.099 0.000 2.045) 2.931 3.645 ( 0.282 0.000 1.965) 1.985 3.676 ( 0.287 0.000 -1.557) 1.584 3.686 ( 1.067 0.000 -1.256) 1.648 3.748 ( 0.804 0.000 -1.772) 1.946 3.769 ( -1.055 0.000 1.877) 2.153 3.773 ( 0.315 0.000 0.198) 0.372 3.845 ( -0.848 0.000 -1.668) 1.871 3.848 ( 0.904 0.000 0.827) 1.225 3.909 ( -0.640 0.000 3.353) 3.414 3.916 ( -0.422 0.000 0.632) 0.760 3.937 ( 2.050 0.000 -0.449) 2.099 3.960 ( -2.482 0.000 -2.897) 3.815 3.971 ( -0.217 0.000 -3.609) 3.615 4.027 ( 2.885 0.000 0.050) 2.885 4.036 ( 4.391 0.000 0.883) 4.479 4.062 ( 3.073 0.000 -1.112) 3.268 4.142 ( -0.324 0.000 0.426) 0.536 4.173 ( 0.294 0.000 -0.614) 0.681 4.200 ( -0.136 0.000 1.218) 1.226 4.230 ( -0.088 0.000 -1.270) 1.274 4.267 ( -1.193 0.000 0.331) 1.238 4.275 ( -0.797 0.000 1.463) 1.666 4.306 ( -0.666 0.000 1.270) 1.434 4.334 ( 1.337 0.000 1.173) 1.779 4.368 ( -1.574 0.000 -1.928) 2.489 4.391 ( -1.514 0.000 -1.985) 2.497 4.419 ( 0.131 0.000 -2.273) 2.276 4.459 ( 1.685 0.000 0.824) 1.875 4.470 ( -0.769 0.000 0.908) 1.190 4.489 ( -0.957 0.000 4.781) 4.876 4.533 ( -1.400 0.000 -0.975) 1.706 4.546 ( 0.201 0.000 0.039) 0.205 4.602 ( -1.966 0.000 5.130) 5.494 4.607 ( -1.941 0.000 -1.697) 2.579 4.660 ( 0.117 0.000 -1.314) 1.319 4.672 ( 2.633 0.000 1.678) 3.123 4.730 ( -2.225 0.000 0.499) 2.281 4.791 ( -1.109 0.000 0.461) 1.202 4.859 ( -1.914 0.000 0.299) 1.937 4.860 ( -0.564 0.000 -0.138) 0.581 4.895 ( -3.461 0.000 -1.298) 3.696 4.944 ( -3.987 0.000 -0.546) 4.024 4.945 ( -1.127 0.000 0.932) 1.462 5.004 ( -0.717 0.000 0.597) 0.933 5.269 ( 0.841 0.000 -1.384) 1.619 5.286 ( 1.551 0.000 0.326) 1.585 5.380 ( -1.670 0.000 0.979) 1.936 5.381 ( -1.115 0.000 -0.024) 1.116 5.663 ( -0.540 0.000 -1.483) 1.578 5.664 ( 1.019 0.000 0.563) 1.165 5.678 ( -0.656 0.000 -1.144) 1.319 5.709 ( -0.511 0.000 1.431) 1.520 5.745 ( -0.826 0.000 -0.339) 0.893 5.771 ( -1.116 0.000 -0.469) 1.211 5.774 ( 0.733 0.000 -0.484) 0.878 5.813 ( 0.484 0.000 0.470) 0.674 5.845 ( -1.217 0.000 -0.533) 1.329 5.848 ( 0.379 0.000 -0.696) 0.793 5.868 ( 0.685 0.000 0.264) 0.734 5.910 ( -1.275 0.000 1.385) 1.882 6.269 ( 0.610 0.000 -0.088) 0.616 6.281 ( 0.596 0.000 0.219) 0.635 6.331 ( 0.627 0.000 -0.298) 0.694 6.361 ( -0.727 0.000 -1.549) 1.711 6.642 ( -0.075 0.000 -0.063) 0.098 6.651 ( 0.143 0.000 -0.013) 0.143 6.660 ( -0.237 0.000 0.574) 0.622 6.664 ( -0.225 0.000 -0.407) 0.465 6.703 ( 1.409 0.000 0.663) 1.557 6.704 ( 1.919 0.000 -0.092) 1.921 6.719 ( 1.074 0.000 -0.788) 1.332 6.735 ( 1.505 0.000 0.065) 1.507 7.452 ( -0.138 0.000 0.044) 0.145 7.454 ( -0.104 0.000 -0.049) 0.115 7.457 ( -0.090 0.000 0.025) 0.093 7.458 ( -0.012 0.000 -0.014) 0.018 10.748 ( -2.822 0.000 0.220) 2.831 10.932 ( -3.196 0.000 -1.267) 3.438 10.971 ( 0.598 0.000 1.487) 1.603 11.038 ( -4.911 0.000 -2.002) 5.303 11.382 ( -0.336 0.000 1.497) 1.534 11.402 ( -0.493 0.000 1.598) 1.672 11.408 ( -0.254 0.000 -2.381) 2.395 11.466 ( -1.255 0.000 -1.304) 1.810 12.898 ( -0.859 0.000 -0.010) 0.859 12.919 ( -1.507 0.000 0.698) 1.661 12.926 ( -1.635 0.000 1.112) 1.978 13.008 ( -1.831 0.000 -0.744) 1.976 13.063 ( 1.418 0.000 2.066) 2.505 13.214 ( 1.333 0.000 1.690) 2.153 13.228 ( 1.094 0.000 0.237) 1.120 13.274 ( 2.789 0.000 -1.283) 3.070 13.312 ( 4.715 0.000 1.476) 4.941 13.390 ( 2.721 0.000 0.389) 2.749 13.411 ( 2.418 0.000 -3.333) 4.117 13.478 ( 2.415 0.000 -0.840) 2.557 13.658 ( 4.225 0.000 0.953) 4.332 13.683 ( -1.053 0.000 1.241) 1.627 13.718 ( 0.591 0.000 -0.310) 0.668 13.739 ( -1.921 0.000 -1.330) 2.337 ======================= Grid point 24 (12/30) ======================= q-point: ( 0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 6.812 0.000 -0.895) 6.871 0.824 ( 3.534 0.000 -0.246) 3.542 0.840 ( 0.931 0.000 -0.516) 1.065 0.913 ( -1.162 0.000 -1.691) 2.052 0.948 ( 1.576 0.000 4.037) 4.334 0.977 ( 1.600 0.000 0.012) 1.600 1.014 ( -2.559 0.000 2.472) 3.558 1.073 ( -2.464 0.000 -2.641) 3.611 1.089 ( -0.772 0.000 2.818) 2.922 1.115 ( 2.404 0.000 -0.324) 2.425 1.134 ( -3.036 0.000 -1.963) 3.615 1.162 ( 6.020 0.000 -3.860) 7.151 1.184 ( 1.927 0.000 2.263) 2.973 1.245 ( 6.343 0.000 -2.670) 6.882 1.263 ( -1.518 0.000 1.429) 2.085 1.281 ( -0.877 0.000 1.290) 1.560 1.313 ( -1.220 0.000 1.288) 1.775 1.343 ( -1.152 0.000 0.754) 1.377 1.356 ( 0.979 0.000 -0.319) 1.030 1.387 ( 0.044 0.000 0.794) 0.796 1.442 ( 4.299 0.000 -1.861) 4.684 1.455 ( -3.895 0.000 -1.881) 4.325 1.504 ( 2.886 0.000 1.195) 3.124 1.514 ( -0.208 0.000 -4.247) 4.253 1.529 ( -1.766 0.000 -1.947) 2.628 1.549 ( -2.037 0.000 -0.722) 2.161 1.626 ( -0.580 0.000 -2.272) 2.344 1.637 ( -0.719 0.000 0.462) 0.854 1.680 ( 0.755 0.000 -3.233) 3.320 1.708 ( -1.653 0.000 1.082) 1.975 1.780 ( -1.022 0.000 2.414) 2.621 1.789 ( 2.247 0.000 0.168) 2.253 1.792 ( -0.828 0.000 2.015) 2.179 1.820 ( 1.157 0.000 2.359) 2.627 1.869 ( 4.318 0.000 6.536) 7.834 1.869 ( -2.372 0.000 -3.590) 4.303 1.912 ( -1.637 0.000 2.007) 2.590 1.995 ( 1.858 0.000 1.395) 2.323 2.019 ( 1.759 0.000 -0.763) 1.917 2.050 ( 5.225 0.000 -0.183) 5.228 2.127 ( -2.324 0.000 2.645) 3.520 2.148 ( -1.890 0.000 1.928) 2.700 2.159 ( -0.299 0.000 0.053) 0.303 2.169 ( 7.100 0.000 -3.503) 7.917 2.238 ( -0.630 0.000 -2.294) 2.379 2.257 ( 0.857 0.000 -2.623) 2.759 2.323 ( -1.255 0.000 0.813) 1.495 2.346 ( -4.534 0.000 0.479) 4.559 2.355 ( -2.597 0.000 -1.826) 3.175 2.390 ( 1.474 0.000 0.929) 1.742 2.421 ( 0.818 0.000 -1.437) 1.654 2.436 ( -3.188 0.000 -1.587) 3.561 2.442 ( -1.984 0.000 -2.035) 2.842 2.471 ( 0.712 0.000 -1.050) 1.269 2.493 ( -2.586 0.000 0.764) 2.696 2.541 ( 0.377 0.000 -1.581) 1.625 2.561 ( 2.655 0.000 -0.239) 2.666 2.603 ( 1.439 0.000 -3.193) 3.503 2.636 ( -0.540 0.000 0.096) 0.548 2.647 ( -0.910 0.000 -3.526) 3.642 2.664 ( 0.434 0.000 1.119) 1.200 2.748 ( -4.681 0.000 -1.568) 4.937 2.753 ( -1.445 0.000 2.165) 2.603 2.847 ( -0.703 0.000 3.643) 3.710 2.851 ( 2.017 0.000 3.317) 3.882 2.905 ( 0.935 0.000 -2.037) 2.242 2.970 ( -0.982 0.000 -0.038) 0.983 3.015 ( 0.185 0.000 -3.253) 3.258 3.076 ( -1.135 0.000 0.195) 1.152 3.087 ( -0.612 0.000 -0.085) 0.618 3.131 ( 1.304 0.000 1.678) 2.125 3.157 ( -2.564 0.000 1.833) 3.152 3.183 ( -0.393 0.000 -1.013) 1.086 3.256 ( 2.705 0.000 1.289) 2.997 3.279 ( 1.328 0.000 0.325) 1.367 3.283 ( -0.156 0.000 1.432) 1.440 3.317 ( -0.191 0.000 0.957) 0.976 3.350 ( -0.556 0.000 1.230) 1.350 3.385 ( -0.088 0.000 1.927) 1.929 3.388 ( 0.333 0.000 1.297) 1.339 3.398 ( -1.439 0.000 1.517) 2.091 3.448 ( -0.260 0.000 -0.946) 0.981 3.466 ( 1.863 0.000 -0.225) 1.876 3.489 ( -0.907 0.000 -0.125) 0.915 3.518 ( 1.638 0.000 0.103) 1.642 3.520 ( 0.404 0.000 -0.403) 0.571 3.539 ( -0.079 0.000 1.853) 1.855 3.549 ( 0.816 0.000 -1.546) 1.748 3.571 ( 0.232 0.000 1.000) 1.027 3.578 ( 2.816 0.000 -1.017) 2.994 3.596 ( -0.820 0.000 -0.164) 0.836 3.610 ( 1.606 0.000 -2.740) 3.176 3.641 ( -1.154 0.000 2.535) 2.785 3.704 ( 1.030 0.000 -0.816) 1.314 3.710 ( 1.802 0.000 0.215) 1.815 3.759 ( -0.201 0.000 -2.626) 2.633 3.760 ( -0.049 0.000 -0.857) 0.859 3.786 ( 0.579 0.000 1.697) 1.793 3.824 ( -0.179 0.000 -2.273) 2.280 3.857 ( -0.514 0.000 0.621) 0.806 3.891 ( -1.861 0.000 0.838) 2.041 3.898 ( -1.325 0.000 3.600) 3.836 3.903 ( -1.537 0.000 -1.740) 2.322 3.962 ( 2.367 0.000 -1.293) 2.697 3.994 ( 2.034 0.000 0.248) 2.049 4.071 ( 1.415 0.000 -0.082) 1.417 4.096 ( 0.778 0.000 0.665) 1.023 4.116 ( 2.188 0.000 0.548) 2.255 4.142 ( 0.471 0.000 -0.475) 0.669 4.180 ( 0.931 0.000 -0.815) 1.238 4.189 ( -1.711 0.000 0.382) 1.753 4.213 ( -1.051 0.000 -1.310) 1.680 4.239 ( -1.274 0.000 -0.616) 1.415 4.253 ( -2.121 0.000 0.385) 2.156 4.279 ( -1.936 0.000 -1.876) 2.696 4.315 ( -1.406 0.000 -0.435) 1.472 4.390 ( 2.170 0.000 0.378) 2.203 4.408 ( 2.275 0.000 0.210) 2.285 4.424 ( 1.041 0.000 0.275) 1.077 4.457 ( -0.569 0.000 -0.101) 0.578 4.475 ( -1.789 0.000 3.871) 4.265 4.506 ( 1.208 0.000 0.034) 1.209 4.528 ( 2.476 0.000 0.647) 2.559 4.538 ( -2.685 0.000 2.862) 3.924 4.582 ( 0.301 0.000 -0.799) 0.854 4.604 ( 3.276 0.000 1.067) 3.445 4.663 ( -3.786 0.000 -0.666) 3.844 4.672 ( 1.121 0.000 -1.248) 1.678 4.742 ( -3.305 0.000 -0.619) 3.362 4.742 ( 2.549 0.000 0.538) 2.606 4.803 ( -3.786 0.000 -1.514) 4.078 4.829 ( -2.110 0.000 0.165) 2.116 4.847 ( -0.580 0.000 0.510) 0.772 4.885 ( -1.210 0.000 -1.020) 1.583 4.932 ( -0.234 0.000 0.914) 0.944 4.984 ( -1.301 0.000 0.386) 1.358 5.286 ( 1.228 0.000 -0.764) 1.446 5.308 ( 0.202 0.000 -0.111) 0.231 5.354 ( -1.183 0.000 0.867) 1.466 5.376 ( 0.369 0.000 -0.538) 0.653 5.648 ( -0.248 0.000 -0.298) 0.388 5.668 ( 0.128 0.000 -0.021) 0.130 5.677 ( -0.714 0.000 -0.247) 0.756 5.699 ( 0.401 0.000 0.366) 0.543 5.740 ( -1.006 0.000 0.303) 1.050 5.753 ( 0.273 0.000 0.501) 0.571 5.783 ( 0.344 0.000 -1.045) 1.101 5.810 ( -0.508 0.000 -0.801) 0.948 5.829 ( -0.472 0.000 0.433) 0.640 5.849 ( 0.091 0.000 -0.519) 0.527 5.879 ( 0.586 0.000 0.520) 0.783 5.887 ( -0.978 0.000 0.831) 1.284 6.282 ( 0.559 0.000 0.600) 0.820 6.293 ( 0.389 0.000 0.749) 0.844 6.332 ( -0.226 0.000 -0.645) 0.683 6.346 ( -0.293 0.000 -1.043) 1.083 6.643 ( 0.111 0.000 0.200) 0.229 6.650 ( -0.112 0.000 0.010) 0.112 6.653 ( -0.406 0.000 0.474) 0.624 6.662 ( 0.147 0.000 -0.202) 0.250 6.725 ( 0.196 0.000 0.817) 0.840 6.732 ( 0.676 0.000 0.307) 0.743 6.741 ( 1.451 0.000 -0.787) 1.650 6.757 ( 0.632 0.000 -0.333) 0.714 7.450 ( -0.050 0.000 0.055) 0.074 7.453 ( -0.026 0.000 -0.034) 0.043 7.456 ( -0.042 0.000 0.040) 0.058 7.458 ( -0.009 0.000 -0.039) 0.040 10.725 ( 0.116 0.000 2.585) 2.587 10.896 ( -0.275 0.000 0.373) 0.464 10.943 ( -3.105 0.000 -1.584) 3.486 10.975 ( -0.806 0.000 -2.217) 2.359 11.374 ( -0.610 0.000 0.856) 1.051 11.393 ( -0.769 0.000 1.220) 1.442 11.409 ( 0.746 0.000 -0.869) 1.145 11.438 ( -0.845 0.000 -1.548) 1.764 12.882 ( -0.674 0.000 -0.096) 0.681 12.891 ( -1.455 0.000 0.294) 1.485 12.901 ( -0.225 0.000 1.439) 1.457 12.973 ( -1.121 0.000 -0.876) 1.423 13.113 ( 2.276 0.000 2.696) 3.528 13.226 ( -0.234 0.000 1.590) 1.607 13.242 ( 0.188 0.000 1.557) 1.568 13.319 ( 1.564 0.000 -2.742) 3.157 13.386 ( 1.962 0.000 1.404) 2.412 13.430 ( 1.459 0.000 -0.248) 1.480 13.448 ( 1.913 0.000 -2.137) 2.869 13.497 ( -0.290 0.000 -1.187) 1.222 13.666 ( -1.218 0.000 0.047) 1.219 13.700 ( -0.690 0.000 -0.961) 1.184 13.733 ( 0.674 0.000 0.963) 1.175 13.743 ( 2.658 0.000 -0.482) 2.702 ======================= Grid point 25 (13/30) ======================= q-point: (-0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( -4.977 0.000 -0.290) 4.985 0.836 ( -1.497 0.000 -4.675) 4.909 0.859 ( -1.943 0.000 4.831) 5.207 0.882 ( -1.833 0.000 -1.117) 2.146 0.938 ( 3.614 0.000 -1.489) 3.908 0.944 ( -7.446 0.000 5.656) 9.351 1.021 ( 1.114 0.000 -5.192) 5.310 1.026 ( 1.858 0.000 0.293) 1.881 1.053 ( -0.976 0.000 1.580) 1.857 1.066 ( -2.755 0.000 -0.252) 2.766 1.106 ( -2.320 0.000 1.148) 2.588 1.221 ( 3.208 0.000 2.779) 4.244 1.223 ( -0.683 0.000 0.058) 0.685 1.254 ( -4.412 0.000 -3.920) 5.902 1.264 ( -2.457 0.000 -2.464) 3.480 1.292 ( 0.152 0.000 1.743) 1.750 1.331 ( 1.798 0.000 0.807) 1.971 1.344 ( 1.043 0.000 0.982) 1.432 1.359 ( -0.757 0.000 1.184) 1.405 1.385 ( 0.752 0.000 -1.861) 2.007 1.385 ( 0.707 0.000 -1.364) 1.536 1.448 ( 0.203 0.000 -0.775) 0.801 1.503 ( -1.616 0.000 -4.528) 4.808 1.515 ( -1.139 0.000 3.994) 4.153 1.556 ( 3.315 0.000 -1.104) 3.494 1.573 ( -0.389 0.000 -1.573) 1.620 1.575 ( 0.228 0.000 -4.296) 4.302 1.594 ( -3.735 0.000 0.678) 3.796 1.697 ( 1.499 0.000 -0.949) 1.774 1.725 ( 4.138 0.000 1.436) 4.380 1.743 ( -0.177 0.000 1.908) 1.916 1.785 ( -2.904 0.000 0.783) 3.007 1.791 ( -2.926 0.000 1.612) 3.340 1.820 ( -1.965 0.000 -2.277) 3.008 1.845 ( -2.196 0.000 3.984) 4.549 1.895 ( 2.269 0.000 -1.443) 2.689 1.973 ( 3.443 0.000 5.651) 6.617 1.996 ( -2.446 0.000 1.735) 2.999 2.060 ( -0.540 0.000 0.321) 0.628 2.063 ( -3.358 0.000 -1.352) 3.620 2.096 ( -3.027 0.000 -2.629) 4.009 2.110 ( -2.528 0.000 1.036) 2.732 2.167 ( 2.470 0.000 4.283) 4.944 2.221 ( 0.526 0.000 -2.682) 2.734 2.232 ( -5.515 0.000 -4.359) 7.029 2.281 ( 0.901 0.000 -0.181) 0.919 2.326 ( 5.225 0.000 0.169) 5.228 2.341 ( 2.286 0.000 0.183) 2.293 2.345 ( 4.861 0.000 0.313) 4.871 2.375 ( 0.525 0.000 -0.515) 0.735 2.388 ( -0.039 0.000 -1.940) 1.940 2.397 ( -0.228 0.000 -1.330) 1.349 2.436 ( -1.231 0.000 0.752) 1.442 2.471 ( -2.597 0.000 -2.761) 3.790 2.475 ( 2.756 0.000 -3.672) 4.591 2.510 ( 2.683 0.000 0.737) 2.783 2.534 ( -4.950 0.000 0.826) 5.019 2.608 ( -0.837 0.000 -2.770) 2.894 2.620 ( -1.672 0.000 0.083) 1.674 2.684 ( 0.214 0.000 -2.177) 2.187 2.711 ( 4.264 0.000 -2.105) 4.755 2.716 ( 4.770 0.000 0.453) 4.791 2.778 ( 2.464 0.000 5.198) 5.753 2.849 ( -0.249 0.000 2.190) 2.204 2.899 ( -1.133 0.000 -2.861) 3.077 2.919 ( 3.000 0.000 2.178) 3.707 2.970 ( 1.006 0.000 -1.153) 1.530 2.992 ( -0.066 0.000 -3.085) 3.086 3.054 ( -0.787 0.000 0.209) 0.815 3.105 ( 1.198 0.000 0.984) 1.550 3.151 ( 0.912 0.000 1.908) 2.115 3.189 ( 1.821 0.000 3.420) 3.874 3.196 ( 2.606 0.000 -0.044) 2.606 3.208 ( -4.565 0.000 -1.952) 4.964 3.287 ( -2.095 0.000 1.171) 2.400 3.295 ( -1.199 0.000 0.276) 1.230 3.325 ( 1.397 0.000 1.834) 2.305 3.339 ( -0.727 0.000 0.692) 1.003 3.347 ( -2.361 0.000 1.274) 2.683 3.386 ( -1.300 0.000 0.118) 1.305 3.393 ( -0.382 0.000 1.835) 1.874 3.430 ( -0.596 0.000 -1.152) 1.297 3.475 ( -1.170 0.000 1.033) 1.561 3.485 ( 0.033 0.000 -0.446) 0.447 3.506 ( -1.913 0.000 -0.202) 1.924 3.528 ( -0.565 0.000 0.633) 0.849 3.546 ( 0.370 0.000 0.985) 1.053 3.563 ( 0.319 0.000 -0.284) 0.428 3.578 ( -0.149 0.000 2.118) 2.123 3.595 ( 1.893 0.000 -1.552) 2.448 3.600 ( -0.401 0.000 0.178) 0.439 3.647 ( 1.710 0.000 -2.008) 2.637 3.649 ( 1.723 0.000 2.415) 2.967 3.694 ( -1.025 0.000 -2.291) 2.509 3.709 ( -1.612 0.000 -0.459) 1.676 3.751 ( 0.979 0.000 -0.947) 1.362 3.753 ( -0.365 0.000 -3.080) 3.102 3.800 ( 0.366 0.000 0.812) 0.890 3.837 ( -1.118 0.000 0.472) 1.214 3.841 ( 1.800 0.000 -0.905) 2.015 3.869 ( -0.649 0.000 0.433) 0.780 3.885 ( -0.627 0.000 2.529) 2.605 3.894 ( 0.455 0.000 -1.089) 1.181 4.012 ( 0.938 0.000 -0.456) 1.043 4.035 ( 2.182 0.000 2.640) 3.425 4.062 ( -2.673 0.000 0.264) 2.686 4.095 ( -3.678 0.000 -0.888) 3.784 4.108 ( 0.200 0.000 0.473) 0.514 4.145 ( -0.291 0.000 -1.545) 1.572 4.168 ( 0.063 0.000 1.296) 1.297 4.185 ( 0.191 0.000 -3.331) 3.336 4.192 ( -2.663 0.000 0.993) 2.843 4.218 ( 1.127 0.000 -1.129) 1.595 4.233 ( 0.888 0.000 -0.248) 0.922 4.256 ( 0.229 0.000 0.140) 0.269 4.292 ( -0.741 0.000 -1.318) 1.512 4.414 ( 0.483 0.000 0.921) 1.040 4.421 ( -2.402 0.000 -0.223) 2.412 4.431 ( -0.097 0.000 0.990) 0.995 4.441 ( -0.787 0.000 0.503) 0.934 4.462 ( -0.292 0.000 1.015) 1.056 4.507 ( -0.681 0.000 1.748) 1.876 4.523 ( -1.159 0.000 1.973) 2.289 4.579 ( -3.676 0.000 -0.890) 3.782 4.592 ( 2.041 0.000 2.289) 3.067 4.604 ( 2.624 0.000 -0.004) 2.624 4.678 ( 1.056 0.000 -1.749) 2.043 4.686 ( 0.499 0.000 -0.736) 0.889 4.717 ( 1.152 0.000 -0.162) 1.164 4.724 ( 0.749 0.000 -0.414) 0.855 4.789 ( 0.840 0.000 0.919) 1.245 4.812 ( 0.702 0.000 -0.861) 1.111 4.853 ( 0.786 0.000 0.699) 1.052 4.879 ( 0.635 0.000 -1.399) 1.537 4.954 ( 1.989 0.000 1.342) 2.399 4.969 ( 0.032 0.000 -0.246) 0.248 5.292 ( -1.411 0.000 -0.787) 1.616 5.307 ( 0.861 0.000 -0.311) 0.915 5.341 ( -0.496 0.000 0.870) 1.001 5.380 ( 0.203 0.000 -0.327) 0.385 5.658 ( -0.737 0.000 -0.829) 1.109 5.660 ( 1.341 0.000 0.329) 1.380 5.683 ( -1.558 0.000 -0.615) 1.675 5.689 ( 1.655 0.000 0.878) 1.874 5.742 ( 0.872 0.000 0.753) 1.152 5.772 ( 1.221 0.000 1.065) 1.620 5.778 ( -0.285 0.000 -1.568) 1.594 5.796 ( -0.579 0.000 -1.342) 1.461 5.822 ( -0.468 0.000 0.666) 0.814 5.851 ( 0.264 0.000 -0.433) 0.507 5.884 ( 0.269 0.000 0.344) 0.437 5.902 ( 1.708 0.000 0.767) 1.872 6.293 ( 0.264 0.000 1.024) 1.057 6.300 ( -0.002 0.000 0.900) 0.900 6.323 ( -0.309 0.000 -0.989) 1.036 6.344 ( 0.485 0.000 -1.271) 1.360 6.644 ( -0.041 0.000 0.319) 0.322 6.648 ( -0.189 0.000 -0.099) 0.214 6.651 ( 0.041 0.000 0.305) 0.308 6.667 ( 0.422 0.000 -0.035) 0.424 6.714 ( -1.183 0.000 0.312) 1.224 6.733 ( -0.669 0.000 0.332) 0.747 6.754 ( -0.851 0.000 -0.524) 0.999 6.760 ( 0.431 0.000 -0.125) 0.449 7.451 ( 0.045 0.000 0.057) 0.073 7.453 ( 0.067 0.000 -0.047) 0.082 7.456 ( 0.027 0.000 0.062) 0.068 7.458 ( 0.003 0.000 -0.050) 0.050 10.767 ( 2.927 0.000 4.574) 5.430 10.886 ( -1.738 0.000 -4.111) 4.463 10.923 ( 2.621 0.000 1.334) 2.941 10.961 ( 0.420 0.000 -2.638) 2.672 11.371 ( 0.040 0.000 0.981) 0.982 11.378 ( -1.026 0.000 0.531) 1.155 11.426 ( 0.810 0.000 -0.772) 1.119 11.429 ( 0.630 0.000 -1.082) 1.252 12.881 ( 0.373 0.000 -0.055) 0.377 12.887 ( 1.268 0.000 0.398) 1.329 12.916 ( 1.237 0.000 1.704) 2.106 12.968 ( 1.042 0.000 -1.296) 1.663 13.149 ( 0.137 0.000 3.992) 3.994 13.218 ( -0.927 0.000 0.721) 1.174 13.251 ( -0.011 0.000 2.033) 2.033 13.302 ( -2.321 0.000 -3.735) 4.397 13.401 ( -0.545 0.000 1.246) 1.360 13.439 ( -0.804 0.000 -0.061) 0.806 13.458 ( -1.927 0.000 -0.565) 2.008 13.477 ( 0.529 0.000 -2.735) 2.786 13.638 ( -1.264 0.000 0.175) 1.276 13.682 ( -0.632 0.000 -0.854) 1.062 13.737 ( -0.642 0.000 0.560) 0.852 13.764 ( -0.503 0.000 -0.274) 0.573 ======================= Grid point 26 (14/30) ======================= q-point: (-0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( -12.790 0.000 5.207) 13.809 0.715 ( -13.967 0.000 6.863) 15.562 0.806 ( 0.968 0.000 -4.277) 4.385 0.848 ( -2.874 0.000 -3.299) 4.376 0.876 ( -1.494 0.000 3.275) 3.600 0.975 ( -0.857 0.000 -0.740) 1.132 0.981 ( -2.411 0.000 -0.612) 2.488 1.051 ( 1.379 0.000 -3.223) 3.506 1.061 ( -0.972 0.000 0.422) 1.060 1.082 ( -2.356 0.000 -0.692) 2.456 1.084 ( 1.446 0.000 1.554) 2.123 1.145 ( -2.929 0.000 -2.201) 3.663 1.188 ( -0.321 0.000 -1.179) 1.222 1.217 ( -3.337 0.000 -2.130) 3.959 1.255 ( -1.005 0.000 2.701) 2.882 1.283 ( -11.582 0.000 3.130) 11.997 1.307 ( 1.962 0.000 2.337) 3.052 1.332 ( -1.356 0.000 1.249) 1.844 1.366 ( 2.013 0.000 -0.574) 2.094 1.390 ( 3.835 0.000 3.382) 5.114 1.408 ( -1.542 0.000 0.313) 1.574 1.472 ( 0.232 0.000 -1.253) 1.274 1.496 ( 0.603 0.000 -0.442) 0.748 1.504 ( 3.027 0.000 -1.796) 3.519 1.528 ( 0.837 0.000 -0.587) 1.023 1.554 ( 0.508 0.000 1.717) 1.790 1.577 ( -0.331 0.000 -1.430) 1.468 1.607 ( -0.407 0.000 -0.762) 0.864 1.683 ( -1.110 0.000 -2.457) 2.696 1.706 ( -5.348 0.000 -0.224) 5.353 1.732 ( -3.933 0.000 -3.274) 5.117 1.741 ( -2.351 0.000 0.227) 2.362 1.774 ( -0.846 0.000 1.579) 1.792 1.805 ( 1.417 0.000 2.695) 3.045 1.865 ( 5.922 0.000 5.404) 8.017 1.925 ( -3.728 0.000 0.279) 3.739 1.939 ( 0.927 0.000 -0.952) 1.329 1.990 ( -7.377 0.000 -3.917) 8.353 2.011 ( 2.680 0.000 -1.326) 2.990 2.025 ( 0.283 0.000 -2.328) 2.345 2.049 ( -1.531 0.000 0.668) 1.671 2.092 ( 1.464 0.000 -0.250) 1.485 2.112 ( -1.342 0.000 1.147) 1.766 2.215 ( -0.452 0.000 0.602) 0.753 2.246 ( 1.970 0.000 0.973) 2.197 2.289 ( -2.489 0.000 0.958) 2.667 2.353 ( -1.629 0.000 -0.667) 1.760 2.360 ( 0.607 0.000 -2.227) 2.309 2.382 ( -1.639 0.000 -0.178) 1.648 2.397 ( -2.244 0.000 -2.515) 3.370 2.414 ( 2.494 0.000 -0.775) 2.611 2.437 ( 2.963 0.000 0.477) 3.001 2.467 ( 5.400 0.000 2.697) 6.036 2.471 ( 1.202 0.000 4.273) 4.439 2.500 ( 3.522 0.000 -0.012) 3.522 2.516 ( 1.841 0.000 -2.117) 2.805 2.544 ( -0.745 0.000 -0.689) 1.015 2.617 ( 1.661 0.000 0.678) 1.794 2.618 ( 5.069 0.000 -0.528) 5.096 2.707 ( 3.280 0.000 -3.935) 5.123 2.784 ( 2.752 0.000 -3.561) 4.500 2.793 ( 1.251 0.000 2.102) 2.446 2.854 ( 1.525 0.000 2.147) 2.634 2.883 ( 2.228 0.000 -3.392) 4.058 2.897 ( 7.123 0.000 1.243) 7.231 2.963 ( -1.141 0.000 -2.466) 2.717 2.965 ( 1.382 0.000 -1.777) 2.251 3.004 ( 1.156 0.000 0.377) 1.216 3.050 ( -0.026 0.000 0.481) 0.482 3.100 ( -1.520 0.000 -1.236) 1.959 3.119 ( -2.739 0.000 -0.929) 2.893 3.178 ( 0.083 0.000 0.642) 0.648 3.189 ( -3.271 0.000 1.989) 3.828 3.230 ( 0.063 0.000 -0.563) 0.567 3.238 ( -1.022 0.000 -0.634) 1.203 3.283 ( 0.976 0.000 0.418) 1.062 3.314 ( -1.998 0.000 -0.671) 2.108 3.338 ( -2.341 0.000 2.107) 3.150 3.345 ( -0.102 0.000 2.236) 2.239 3.351 ( 0.810 0.000 0.366) 0.889 3.362 ( -2.408 0.000 1.249) 2.713 3.426 ( -5.111 0.000 0.547) 5.140 3.442 ( 1.566 0.000 -0.946) 1.829 3.446 ( -1.537 0.000 -1.444) 2.109 3.479 ( -1.464 0.000 0.810) 1.673 3.523 ( -0.088 0.000 2.959) 2.960 3.547 ( -0.698 0.000 0.562) 0.896 3.562 ( -1.016 0.000 1.951) 2.200 3.575 ( -1.259 0.000 -0.296) 1.294 3.601 ( 2.049 0.000 1.135) 2.343 3.623 ( 1.144 0.000 1.843) 2.169 3.653 ( -3.030 0.000 0.332) 3.049 3.663 ( 0.298 0.000 -1.246) 1.281 3.697 ( 1.637 0.000 -0.443) 1.696 3.719 ( 2.368 0.000 3.039) 3.852 3.738 ( 1.133 0.000 -5.073) 5.198 3.762 ( 0.196 0.000 -1.598) 1.610 3.803 ( 0.040 0.000 0.579) 0.580 3.829 ( 0.307 0.000 0.141) 0.338 3.853 ( -0.613 0.000 0.898) 1.087 3.859 ( -0.666 0.000 -0.250) 0.712 3.885 ( -1.170 0.000 -0.234) 1.193 3.920 ( 3.005 0.000 -1.335) 3.289 3.981 ( -3.355 0.000 1.845) 3.829 4.000 ( -2.312 0.000 -1.029) 2.530 4.017 ( -3.068 0.000 -1.121) 3.267 4.062 ( -0.052 0.000 -1.429) 1.430 4.086 ( -3.930 0.000 -1.038) 4.064 4.130 ( -0.348 0.000 -0.584) 0.680 4.151 ( -0.859 0.000 -1.030) 1.341 4.165 ( -0.070 0.000 1.652) 1.654 4.200 ( 0.744 0.000 0.475) 0.883 4.254 ( 0.730 0.000 1.101) 1.321 4.260 ( 3.304 0.000 0.766) 3.391 4.274 ( 0.720 0.000 1.492) 1.657 4.300 ( 1.601 0.000 -0.474) 1.669 4.348 ( -3.815 0.000 -0.914) 3.923 4.398 ( -2.714 0.000 0.071) 2.715 4.417 ( -1.881 0.000 -1.926) 2.692 4.448 ( 2.094 0.000 1.489) 2.570 4.451 ( -0.530 0.000 1.236) 1.345 4.505 ( 0.223 0.000 1.528) 1.544 4.531 ( 2.244 0.000 2.034) 3.029 4.535 ( -0.295 0.000 -0.548) 0.623 4.622 ( 0.744 0.000 2.012) 2.145 4.634 ( -2.129 0.000 -0.484) 2.183 4.667 ( 2.113 0.000 0.768) 2.248 4.698 ( 0.442 0.000 -0.660) 0.795 4.767 ( 3.723 0.000 2.150) 4.299 4.783 ( 1.368 0.000 -1.025) 1.709 4.807 ( 1.013 0.000 3.092) 3.253 4.835 ( 1.938 0.000 -3.198) 3.740 4.874 ( 1.053 0.000 0.866) 1.363 4.892 ( 0.918 0.000 -1.159) 1.478 4.983 ( 1.168 0.000 -0.627) 1.325 4.998 ( 1.583 0.000 1.254) 2.020 5.260 ( -1.375 0.000 -0.644) 1.519 5.313 ( -0.036 0.000 -0.981) 0.982 5.344 ( 1.000 0.000 1.109) 1.493 5.392 ( 1.202 0.000 0.318) 1.244 5.642 ( -0.731 0.000 -0.485) 0.877 5.659 ( -0.776 0.000 -0.397) 0.872 5.687 ( 0.928 0.000 -0.340) 0.989 5.723 ( 1.220 0.000 0.802) 1.460 5.764 ( 1.125 0.000 0.244) 1.151 5.767 ( -0.524 0.000 -1.131) 1.246 5.784 ( 0.098 0.000 -1.567) 1.570 5.805 ( 1.574 0.000 0.866) 1.796 5.811 ( -0.897 0.000 0.824) 1.218 5.854 ( 0.061 0.000 -0.346) 0.352 5.888 ( -0.009 0.000 -0.311) 0.311 5.951 ( 2.956 0.000 0.943) 3.103 6.293 ( -0.935 0.000 -0.358) 1.001 6.297 ( -0.224 0.000 1.101) 1.123 6.317 ( -0.099 0.000 0.074) 0.124 6.354 ( 0.835 0.000 -2.727) 2.852 6.641 ( -0.435 0.000 -0.208) 0.482 6.645 ( -0.075 0.000 0.167) 0.183 6.653 ( 0.037 0.000 0.234) 0.237 6.677 ( 0.449 0.000 -0.052) 0.452 6.693 ( -0.831 0.000 0.064) 0.833 6.712 ( -1.471 0.000 0.295) 1.501 6.723 ( -1.886 0.000 -0.515) 1.955 6.750 ( -1.433 0.000 -0.180) 1.445 7.452 ( 0.110 0.000 0.048) 0.120 7.455 ( 0.119 0.000 -0.069) 0.138 7.457 ( 0.070 0.000 0.062) 0.093 7.458 ( 0.020 0.000 -0.032) 0.038 10.850 ( -0.473 0.000 -4.178) 4.205 10.856 ( 4.113 0.000 5.214) 6.641 10.977 ( 1.904 0.000 -3.899) 4.339 10.999 ( 4.389 0.000 1.196) 4.549 11.349 ( -1.927 0.000 0.060) 1.928 11.381 ( 0.307 0.000 1.438) 1.471 11.432 ( 0.379 0.000 -1.339) 1.391 11.451 ( 1.280 0.000 -0.483) 1.368 12.893 ( 0.375 0.000 -0.347) 0.511 12.932 ( 2.900 0.000 0.953) 3.052 12.956 ( 2.009 0.000 1.839) 2.723 13.000 ( 2.215 0.000 -1.639) 2.755 13.145 ( -1.768 0.000 5.135) 5.431 13.197 ( -1.015 0.000 -1.145) 1.530 13.224 ( -3.594 0.000 -2.325) 4.281 13.237 ( -2.266 0.000 1.550) 2.746 13.373 ( -3.980 0.000 3.377) 5.220 13.399 ( -2.938 0.000 -1.924) 3.512 13.405 ( -0.598 0.000 -3.077) 3.135 13.475 ( -0.705 0.000 -2.283) 2.389 13.639 ( 1.325 0.000 2.473) 2.806 13.666 ( -1.503 0.000 0.902) 1.752 13.716 ( -1.194 0.000 -0.921) 1.508 13.745 ( -0.137 0.000 -0.822) 0.834 ======================= Grid point 27 (15/30) ======================= q-point: (-0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( -11.243 0.000 11.061) 15.772 0.459 ( -13.894 0.000 11.234) 17.867 0.729 ( -16.681 0.000 15.214) 22.577 0.794 ( -1.077 0.000 -0.722) 1.296 0.825 ( -0.062 0.000 -1.653) 1.654 0.920 ( -11.217 0.000 4.908) 12.244 0.937 ( -1.129 0.000 -2.773) 2.994 0.986 ( 0.077 0.000 -2.545) 2.547 1.023 ( 3.195 0.000 -4.152) 5.239 1.026 ( -1.061 0.000 -5.360) 5.464 1.101 ( -0.316 0.000 0.543) 0.628 1.114 ( 4.001 0.000 -1.690) 4.343 1.156 ( -0.334 0.000 -6.325) 6.334 1.176 ( -0.826 0.000 -0.088) 0.831 1.235 ( 0.289 0.000 -3.499) 3.511 1.278 ( -0.052 0.000 1.223) 1.225 1.295 ( -2.898 0.000 -0.018) 2.898 1.328 ( 3.533 0.000 0.829) 3.629 1.373 ( -1.882 0.000 -0.938) 2.102 1.412 ( -1.813 0.000 2.584) 3.157 1.431 ( 3.780 0.000 -0.997) 3.909 1.483 ( 0.133 0.000 -0.578) 0.593 1.513 ( -1.642 0.000 0.643) 1.763 1.526 ( 1.753 0.000 -0.335) 1.785 1.534 ( -1.000 0.000 -3.092) 3.250 1.549 ( -3.050 0.000 -1.920) 3.604 1.597 ( 1.067 0.000 3.994) 4.134 1.602 ( -0.518 0.000 2.809) 2.856 1.619 ( 0.932 0.000 -2.494) 2.663 1.655 ( -1.590 0.000 1.703) 2.330 1.672 ( 1.434 0.000 0.343) 1.475 1.696 ( -1.227 0.000 0.137) 1.234 1.818 ( 1.586 0.000 4.708) 4.968 1.823 ( -3.086 0.000 0.536) 3.133 1.842 ( -5.031 0.000 -1.037) 5.136 1.872 ( 0.287 0.000 -1.220) 1.253 1.939 ( -0.802 0.000 0.467) 0.928 1.975 ( 1.752 0.000 2.907) 3.394 2.000 ( 0.482 0.000 -0.135) 0.500 2.015 ( -5.552 0.000 2.877) 6.254 2.087 ( 2.858 0.000 -0.391) 2.885 2.128 ( 1.233 0.000 1.000) 1.588 2.136 ( 6.006 0.000 -4.386) 7.437 2.170 ( -4.952 0.000 -0.668) 4.997 2.246 ( 2.540 0.000 0.784) 2.658 2.276 ( 0.524 0.000 -1.251) 1.356 2.314 ( -3.508 0.000 -1.563) 3.840 2.348 ( -1.896 0.000 -2.108) 2.835 2.355 ( -0.534 0.000 -2.244) 2.307 2.376 ( 2.852 0.000 -1.141) 3.072 2.454 ( -1.320 0.000 -3.656) 3.887 2.465 ( 1.806 0.000 -0.516) 1.879 2.515 ( 0.284 0.000 -1.863) 1.884 2.526 ( 1.150 0.000 -0.139) 1.158 2.545 ( 2.895 0.000 4.968) 5.750 2.570 ( 2.282 0.000 -0.343) 2.308 2.584 ( 3.791 0.000 2.645) 4.622 2.650 ( 0.596 0.000 2.190) 2.269 2.721 ( 4.903 0.000 -1.234) 5.056 2.775 ( 4.417 0.000 -3.720) 5.775 2.798 ( -0.963 0.000 1.800) 2.042 2.828 ( 2.852 0.000 -3.857) 4.797 2.870 ( -0.293 0.000 1.197) 1.232 2.944 ( 2.835 0.000 -3.790) 4.733 2.962 ( -0.287 0.000 -1.180) 1.215 2.965 ( 1.893 0.000 0.490) 1.955 3.009 ( -1.166 0.000 -0.273) 1.198 3.015 ( 2.607 0.000 0.625) 2.681 3.062 ( 1.689 0.000 0.066) 1.691 3.076 ( -0.158 0.000 -1.355) 1.364 3.108 ( 1.869 0.000 0.261) 1.887 3.130 ( -0.299 0.000 -0.514) 0.595 3.147 ( -2.223 0.000 -0.876) 2.390 3.217 ( -2.305 0.000 0.104) 2.307 3.225 ( -2.027 0.000 -1.375) 2.449 3.272 ( -0.957 0.000 0.204) 0.979 3.276 ( -1.549 0.000 -0.619) 1.668 3.301 ( -1.303 0.000 0.721) 1.489 3.319 ( -1.936 0.000 -0.099) 1.939 3.345 ( -2.688 0.000 1.315) 2.992 3.372 ( 1.867 0.000 2.487) 3.110 3.383 ( 0.196 0.000 1.150) 1.167 3.392 ( -2.612 0.000 -2.700) 3.757 3.467 ( 0.495 0.000 -0.139) 0.514 3.469 ( 0.859 0.000 3.501) 3.605 3.512 ( -1.468 0.000 0.613) 1.591 3.512 ( -2.232 0.000 2.110) 3.072 3.551 ( -0.405 0.000 1.383) 1.441 3.570 ( -0.623 0.000 -0.149) 0.640 3.610 ( -0.899 0.000 -1.691) 1.915 3.632 ( 1.184 0.000 1.692) 2.065 3.645 ( -0.699 0.000 -2.116) 2.229 3.678 ( 2.040 0.000 2.602) 3.307 3.728 ( 0.667 0.000 -1.511) 1.651 3.733 ( 0.561 0.000 -1.642) 1.736 3.757 ( -0.212 0.000 -0.497) 0.540 3.763 ( 0.911 0.000 -0.494) 1.036 3.805 ( -0.747 0.000 0.709) 1.030 3.824 ( -1.567 0.000 -0.715) 1.722 3.836 ( -1.078 0.000 0.066) 1.080 3.851 ( -0.764 0.000 1.177) 1.404 3.869 ( 2.149 0.000 1.106) 2.416 3.940 ( -2.668 0.000 -3.960) 4.775 3.948 ( -2.373 0.000 -0.504) 2.426 3.962 ( -0.315 0.000 1.287) 1.325 3.979 ( 0.785 0.000 -1.716) 1.887 4.010 ( -0.716 0.000 -1.088) 1.302 4.021 ( -2.261 0.000 -0.552) 2.328 4.127 ( -1.213 0.000 0.507) 1.315 4.149 ( -0.274 0.000 -1.782) 1.803 4.170 ( 0.461 0.000 3.676) 3.705 4.198 ( -0.145 0.000 1.907) 1.912 4.272 ( 0.802 0.000 1.783) 1.955 4.304 ( 3.228 0.000 3.503) 4.763 4.307 ( 1.056 0.000 -1.275) 1.655 4.317 ( -0.264 0.000 -0.118) 0.289 4.323 ( 0.202 0.000 0.200) 0.284 4.363 ( 0.054 0.000 -0.581) 0.584 4.390 ( -0.138 0.000 0.620) 0.635 4.459 ( 0.106 0.000 1.497) 1.500 4.490 ( 1.267 0.000 0.527) 1.372 4.517 ( 0.115 0.000 -0.080) 0.141 4.564 ( 2.830 0.000 1.459) 3.184 4.588 ( 3.179 0.000 2.193) 3.862 4.618 ( 0.815 0.000 2.729) 2.848 4.630 ( -0.541 0.000 1.671) 1.756 4.681 ( -1.031 0.000 -0.444) 1.123 4.691 ( -0.025 0.000 0.410) 0.411 4.786 ( 0.229 0.000 -0.256) 0.343 4.828 ( 0.471 0.000 3.274) 3.308 4.848 ( 2.614 0.000 1.413) 2.971 4.868 ( 1.817 0.000 -3.507) 3.949 4.902 ( 1.554 0.000 3.375) 3.716 4.909 ( 1.557 0.000 -0.070) 1.559 4.998 ( 0.546 0.000 0.452) 0.709 5.013 ( -0.088 0.000 0.423) 0.432 5.238 ( -0.740 0.000 -0.370) 0.827 5.309 ( 0.122 0.000 -1.446) 1.451 5.389 ( 2.796 0.000 0.747) 2.894 5.431 ( 2.407 0.000 0.104) 2.409 5.634 ( 0.169 0.000 0.086) 0.189 5.644 ( -0.652 0.000 0.039) 0.653 5.686 ( -0.917 0.000 -1.347) 1.630 5.728 ( -0.782 0.000 -0.266) 0.826 5.762 ( -0.150 0.000 0.778) 0.792 5.782 ( 0.691 0.000 -0.605) 0.918 5.787 ( 0.615 0.000 -1.102) 1.262 5.796 ( -0.902 0.000 0.441) 1.004 5.825 ( 0.216 0.000 -0.356) 0.417 5.847 ( -0.678 0.000 -0.381) 0.778 5.888 ( 0.252 0.000 0.168) 0.303 6.019 ( 3.025 0.000 -0.628) 3.089 6.266 ( -1.163 0.000 -0.825) 1.426 6.290 ( -0.764 0.000 0.741) 1.064 6.318 ( -0.163 0.000 0.768) 0.786 6.323 ( -4.093 0.000 -6.696) 7.848 6.631 ( -0.409 0.000 0.001) 0.409 6.638 ( -0.451 0.000 -0.016) 0.451 6.655 ( -0.122 0.000 0.240) 0.269 6.674 ( -1.966 0.000 -0.246) 1.982 6.681 ( -0.511 0.000 -0.246) 0.567 6.683 ( -0.256 0.000 -0.186) 0.316 6.694 ( -0.513 0.000 0.065) 0.517 6.715 ( -1.357 0.000 -0.200) 1.371 7.455 ( 0.142 0.000 0.049) 0.150 7.457 ( 0.100 0.000 -0.056) 0.115 7.458 ( 0.023 0.000 0.013) 0.027 7.458 ( 0.052 0.000 0.025) 0.058 10.847 ( 1.143 0.000 -2.138) 2.424 10.933 ( 1.514 0.000 2.748) 3.138 10.998 ( 1.616 0.000 -2.849) 3.276 11.086 ( 3.589 0.000 0.525) 3.628 11.313 ( -1.391 0.000 1.040) 1.736 11.385 ( -0.399 0.000 1.917) 1.958 11.430 ( -0.192 0.000 -0.589) 0.619 11.470 ( 0.803 0.000 -1.177) 1.425 12.881 ( -1.257 0.000 -0.033) 1.257 12.981 ( 0.060 0.000 -0.710) 0.713 12.996 ( 2.361 0.000 2.010) 3.101 13.023 ( 0.758 0.000 -1.174) 1.397 13.132 ( -0.432 0.000 4.045) 4.068 13.173 ( -1.315 0.000 -0.927) 1.609 13.181 ( -3.384 0.000 2.419) 4.160 13.199 ( 1.896 0.000 -1.397) 2.355 13.290 ( -4.123 0.000 2.809) 4.989 13.347 ( -1.144 0.000 -3.677) 3.851 13.386 ( -2.016 0.000 -6.534) 6.837 13.432 ( -2.159 0.000 -2.723) 3.475 13.630 ( -2.441 0.000 2.729) 3.662 13.694 ( -0.332 0.000 -1.954) 1.982 13.710 ( 4.561 0.000 5.199) 6.917 13.765 ( 1.951 0.000 -1.237) 2.309 ======================= Grid point 28 (16/30) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( -3.424 11.381 7.341) 13.970 0.448 ( 0.478 11.396 9.441) 14.806 0.646 ( -1.670 -14.441 1.050) 14.576 0.673 ( -1.489 -10.149 2.349) 10.523 0.777 ( -2.002 6.933 3.990) 8.246 0.841 ( -1.005 -1.672 -1.050) 2.215 0.848 ( -0.298 10.440 6.074) 12.082 0.916 ( 1.832 -0.295 -7.647) 7.869 0.986 ( 3.079 -2.915 -6.538) 7.793 1.109 ( 1.175 2.847 -1.432) 3.396 1.115 ( 2.867 -2.169 0.488) 3.628 1.141 ( 0.840 -1.709 -0.256) 1.921 1.186 ( 0.964 -0.569 1.247) 1.676 1.216 ( -1.560 -0.530 -1.597) 2.294 1.233 ( 1.110 1.273 -1.068) 1.998 1.252 ( 0.873 0.603 -2.652) 2.857 1.287 ( 0.204 0.251 1.191) 1.234 1.343 ( -1.959 -2.201 3.071) 4.256 1.391 ( -0.191 0.221 2.618) 2.634 1.408 ( -3.297 -0.226 0.077) 3.306 1.432 ( -1.549 -0.620 0.126) 1.673 1.443 ( -1.225 -0.901 -0.894) 1.764 1.464 ( 2.295 -0.410 0.616) 2.411 1.486 ( 0.728 -1.430 0.171) 1.614 1.531 ( 1.068 -0.596 1.954) 2.306 1.538 ( 0.350 -1.033 0.931) 1.434 1.607 ( 1.804 0.197 1.722) 2.502 1.611 ( -1.740 -1.282 0.506) 2.220 1.653 ( -0.301 2.206 0.954) 2.422 1.677 ( 0.971 0.464 1.056) 1.508 1.706 ( 0.063 1.861 0.337) 1.892 1.729 ( 0.491 0.175 -0.828) 0.979 1.756 ( 3.164 1.006 -0.371) 3.341 1.771 ( 0.507 -0.667 -0.290) 0.886 1.801 ( -3.505 0.709 -1.031) 3.721 1.832 ( -0.885 -2.506 -2.854) 3.900 1.934 ( -2.482 2.463 -3.307) 4.813 1.960 ( -1.874 1.412 1.367) 2.716 2.035 ( -1.391 0.888 -1.745) 2.402 2.069 ( -0.474 -0.990 -1.300) 1.701 2.108 ( 0.670 2.186 -0.121) 2.290 2.122 ( -0.362 0.111 0.774) 0.861 2.149 ( 0.252 2.177 1.973) 2.949 2.187 ( 0.845 -2.585 -1.952) 3.348 2.194 ( 1.545 -2.754 -1.411) 3.459 2.238 ( 1.046 -4.121 -0.726) 4.313 2.320 ( -0.180 0.942 -2.333) 2.522 2.340 ( -0.160 -0.219 -3.006) 3.018 2.361 ( 0.187 2.673 -0.518) 2.730 2.388 ( -0.222 0.005 -2.127) 2.138 2.423 ( -0.225 0.203 -1.075) 1.117 2.432 ( -0.304 0.005 -2.518) 2.536 2.531 ( -1.028 1.862 0.514) 2.188 2.550 ( -0.537 0.429 0.786) 1.044 2.582 ( 1.411 -0.485 1.146) 1.881 2.603 ( 0.323 -1.148 0.545) 1.311 2.648 ( -1.253 0.763 4.465) 4.700 2.661 ( 0.826 -0.513 3.736) 3.860 2.794 ( -1.130 1.660 -0.003) 2.008 2.800 ( -0.074 1.851 -0.640) 1.960 2.829 ( 0.275 -0.731 -0.513) 0.934 2.843 ( 1.361 -0.278 -3.054) 3.355 2.869 ( 0.641 0.410 -1.928) 2.073 2.896 ( -0.713 -2.071 -2.381) 3.235 2.977 ( 0.506 -0.338 2.143) 2.228 2.984 ( 0.196 -0.644 1.913) 2.028 3.003 ( 0.063 0.399 1.008) 1.086 3.014 ( -1.339 -0.772 -0.281) 1.571 3.066 ( -0.238 0.496 -0.388) 0.673 3.077 ( 0.948 -0.158 -1.326) 1.638 3.106 ( -1.324 -0.107 -1.637) 2.109 3.117 ( -1.682 -0.868 -2.266) 2.953 3.153 ( 0.816 1.314 -2.162) 2.659 3.160 ( 1.678 0.526 -1.984) 2.651 3.203 ( 0.149 -0.211 0.345) 0.431 3.223 ( -0.828 -1.711 -0.543) 1.977 3.275 ( -1.116 1.856 0.108) 2.168 3.309 ( 1.441 -1.198 1.226) 2.239 3.313 ( 1.321 0.870 -1.002) 1.873 3.336 ( 0.778 -0.417 -0.759) 1.164 3.360 ( -0.670 -0.274 1.453) 1.624 3.377 ( 0.970 -0.902 1.785) 2.223 3.410 ( -0.031 1.224 0.961) 1.557 3.435 ( 0.560 -1.323 0.392) 1.490 3.492 ( -0.244 1.899 2.536) 3.177 3.508 ( -0.807 0.599 3.282) 3.432 3.527 ( -1.425 -0.233 0.522) 1.535 3.538 ( -1.970 0.104 0.623) 2.069 3.571 ( -1.740 2.057 -2.342) 3.570 3.592 ( -1.545 0.807 -1.328) 2.191 3.628 ( 0.325 -0.205 -1.580) 1.626 3.638 ( -0.777 -1.014 -0.332) 1.320 3.701 ( -1.607 -0.228 -1.178) 2.006 3.715 ( -2.051 -1.291 0.916) 2.591 3.729 ( 0.567 1.334 -1.167) 1.861 3.748 ( 1.243 -0.839 -0.432) 1.561 3.787 ( 0.597 0.687 -0.723) 1.162 3.796 ( -0.563 0.604 -0.852) 1.187 3.808 ( 0.302 1.006 0.883) 1.373 3.829 ( -0.509 -0.276 -0.511) 0.773 3.870 ( 0.972 -1.361 0.152) 1.679 3.878 ( 0.843 -1.393 -0.389) 1.674 3.887 ( 1.373 0.285 1.733) 2.230 3.902 ( 0.943 -0.588 0.680) 1.303 3.953 ( 0.638 0.436 -0.030) 0.773 3.979 ( -1.307 -1.245 0.156) 1.812 4.009 ( -0.400 1.521 -1.345) 2.070 4.037 ( -0.597 -0.793 -3.248) 3.397 4.132 ( -0.219 1.974 1.775) 2.664 4.156 ( 1.281 0.957 0.808) 1.791 4.193 ( -0.405 1.872 1.941) 2.727 4.229 ( 0.842 -0.270 1.961) 2.151 4.266 ( 2.436 -1.189 1.608) 3.151 4.278 ( 0.266 -0.717 0.166) 0.783 4.295 ( -0.284 -0.919 1.594) 1.862 4.326 ( 1.647 -2.187 1.591) 3.166 4.363 ( 1.179 -0.870 1.141) 1.857 4.373 ( 1.371 -2.067 -0.046) 2.481 4.420 ( -1.417 2.929 -0.385) 3.276 4.432 ( 0.016 0.642 2.107) 2.202 4.475 ( -0.973 -0.880 1.603) 2.071 4.520 ( -0.990 -0.343 -0.809) 1.324 4.554 ( -0.201 -1.895 0.191) 1.915 4.563 ( -0.795 -0.633 -0.749) 1.262 4.652 ( 0.005 0.897 0.698) 1.136 4.660 ( -0.227 0.468 1.308) 1.407 4.672 ( -0.675 0.343 1.303) 1.506 4.700 ( -0.799 -1.023 1.977) 2.365 4.745 ( -1.404 1.191 -2.490) 3.097 4.800 ( -2.096 -3.433 -3.712) 5.474 4.894 ( -0.054 1.631 1.180) 2.014 4.905 ( 1.537 0.990 -0.071) 1.830 4.929 ( 2.584 -0.545 1.318) 2.951 4.942 ( 0.018 -1.654 0.354) 1.692 5.079 ( -0.339 2.720 1.235) 3.006 5.108 ( -1.838 -0.221 0.519) 1.923 5.259 ( 0.820 3.100 0.885) 3.327 5.343 ( -0.006 -4.021 -0.363) 4.038 5.450 ( 2.177 4.500 -7.607) 9.102 5.485 ( 0.840 0.500 -4.460) 4.566 5.634 ( 0.487 0.054 0.303) 0.576 5.640 ( 1.366 -0.458 0.339) 1.480 5.665 ( -3.108 0.810 0.550) 3.259 5.673 ( -0.981 0.195 0.224) 1.025 5.776 ( -1.486 0.856 0.754) 1.873 5.786 ( -0.471 -0.426 0.181) 0.661 5.796 ( 1.076 1.322 0.639) 1.820 5.805 ( 0.784 0.949 -0.242) 1.255 5.819 ( -0.122 -0.570 -0.854) 1.034 5.828 ( -0.516 -0.448 -0.204) 0.713 5.884 ( -0.059 -0.782 0.630) 1.006 5.890 ( -2.763 -1.725 0.746) 3.342 6.268 ( 1.649 0.389 0.553) 1.783 6.281 ( 0.554 0.299 0.007) 0.629 6.282 ( 2.123 -0.712 0.782) 2.372 6.298 ( -1.044 -0.813 -0.162) 1.333 6.630 ( 0.209 0.007 0.229) 0.310 6.632 ( 0.076 -0.179 0.141) 0.240 6.651 ( -0.261 0.244 -0.239) 0.430 6.653 ( -0.109 0.242 -0.259) 0.371 6.680 ( 0.041 0.110 0.123) 0.170 6.682 ( 0.199 -0.029 -0.035) 0.205 6.693 ( 0.248 -0.063 0.286) 0.384 6.696 ( -0.021 -0.372 0.239) 0.442 7.457 ( 0.010 -0.015 0.026) 0.032 7.457 ( -0.008 -0.052 0.002) 0.053 7.459 ( -0.002 0.032 -0.009) 0.033 7.459 ( 0.001 -0.003 -0.007) 0.008 10.914 ( 2.069 3.248 0.473) 3.880 10.967 ( -1.804 0.173 -2.008) 2.705 11.071 ( 0.067 -0.215 -3.035) 3.043 11.105 ( -1.092 -1.915 -3.499) 4.136 11.346 ( 2.685 1.543 2.409) 3.923 11.372 ( 2.409 -1.074 1.514) 3.041 11.455 ( -0.568 1.916 -0.775) 2.143 11.477 ( 0.230 -0.484 -1.230) 1.342 12.919 ( 1.192 3.262 0.216) 3.480 12.968 ( -1.519 0.727 -1.696) 2.390 12.996 ( 0.191 -2.471 1.275) 2.787 13.025 ( 0.400 -2.450 0.727) 2.587 13.071 ( -3.875 1.409 1.535) 4.399 13.115 ( -1.422 -2.822 2.081) 3.784 13.182 ( 1.175 1.583 0.332) 2.000 13.204 ( -0.073 2.616 1.753) 3.150 13.228 ( 0.742 -2.308 -0.542) 2.484 13.248 ( -0.382 -1.555 1.717) 2.348 13.391 ( -0.194 1.500 -5.589) 5.790 13.405 ( -0.211 -0.033 -4.238) 4.244 13.639 ( -1.863 3.836 2.293) 4.841 13.716 ( -0.971 -2.969 1.683) 3.548 13.723 ( 0.498 1.494 -0.824) 1.777 13.771 ( 0.718 -2.107 -0.913) 2.406 ======================= Grid point 29 (17/30) ======================= q-point: ( 0.14 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 8.441 6.957 7.455) 13.237 0.578 ( 7.322 7.957 9.157) 14.170 0.663 ( 4.703 -12.641 0.881) 13.516 0.739 ( 5.880 -6.674 3.066) 9.408 0.812 ( 4.404 2.181 -1.519) 5.144 0.865 ( 4.344 -1.488 1.089) 4.719 0.930 ( 4.228 6.615 1.462) 7.985 0.951 ( 3.819 0.291 -7.306) 8.249 1.042 ( 3.873 1.713 -4.400) 6.107 1.110 ( -1.066 3.384 -1.914) 4.031 1.113 ( -0.945 1.716 -3.585) 4.086 1.140 ( -2.755 -1.299 1.559) 3.421 1.194 ( -0.349 0.216 -0.733) 0.840 1.201 ( 0.717 -0.854 -0.052) 1.116 1.246 ( -0.539 1.325 0.917) 1.699 1.277 ( 3.284 0.045 1.546) 3.631 1.299 ( -2.626 -1.261 -0.028) 2.914 1.308 ( -1.658 -2.509 1.600) 3.407 1.332 ( -0.523 -1.690 0.608) 1.870 1.357 ( 0.137 -3.034 0.968) 3.188 1.436 ( -0.271 -0.739 2.190) 2.327 1.447 ( 1.369 -0.737 1.573) 2.211 1.490 ( -0.749 2.710 -1.862) 3.372 1.506 ( -0.665 0.330 -0.431) 0.859 1.526 ( -0.735 0.419 0.897) 1.233 1.559 ( 1.598 -2.484 2.456) 3.841 1.610 ( 2.081 1.397 -0.945) 2.679 1.632 ( -0.565 2.086 -2.679) 3.442 1.655 ( -0.752 -2.286 -2.199) 3.260 1.685 ( -0.221 -1.433 0.229) 1.468 1.716 ( 3.741 3.030 2.250) 5.314 1.767 ( 6.985 -1.572 4.640) 8.532 1.788 ( 1.578 1.311 0.422) 2.095 1.806 ( 1.775 1.020 -0.380) 2.082 1.831 ( 0.377 -0.151 -2.508) 2.541 1.859 ( 1.931 -0.205 1.419) 2.405 1.912 ( -2.516 -0.486 -1.688) 3.068 1.933 ( 1.408 -0.941 -0.523) 1.772 1.981 ( -0.975 2.560 0.779) 2.848 2.041 ( -0.478 -2.132 -0.884) 2.357 2.095 ( 0.222 3.435 -2.345) 4.165 2.130 ( -0.504 -1.929 0.694) 2.111 2.151 ( -0.604 -1.264 -0.230) 1.420 2.170 ( -2.264 -4.469 -0.701) 5.059 2.220 ( 1.900 1.932 3.241) 4.225 2.263 ( 0.966 -1.422 0.977) 1.977 2.289 ( -2.091 2.005 -2.865) 4.075 2.307 ( -1.600 0.158 -3.424) 3.783 2.354 ( 0.427 2.558 -0.927) 2.754 2.391 ( 1.192 -0.242 -1.349) 1.816 2.413 ( -0.146 0.016 -1.571) 1.577 2.421 ( -0.363 -0.365 -1.097) 1.212 2.495 ( -2.092 1.920 1.164) 3.069 2.524 ( -1.987 -0.372 0.253) 2.037 2.585 ( -1.353 0.216 -0.049) 1.371 2.596 ( -1.229 -0.550 -0.244) 1.369 2.629 ( -2.196 1.397 3.889) 4.679 2.661 ( -2.096 -1.318 3.578) 4.351 2.751 ( -3.588 2.650 -2.887) 5.314 2.767 ( -2.447 1.733 -0.669) 3.072 2.805 ( -2.962 -1.454 -2.062) 3.891 2.819 ( -2.220 -2.531 -3.209) 4.652 2.861 ( -0.624 0.965 -1.287) 1.725 2.892 ( -1.305 -1.906 -1.465) 2.735 2.955 ( -2.047 0.424 -0.020) 2.090 2.972 ( -1.590 -0.707 -0.367) 1.779 2.990 ( -0.316 0.136 1.207) 1.255 3.007 ( 0.290 -0.832 0.701) 1.126 3.059 ( -0.970 1.600 0.114) 1.875 3.090 ( -0.350 -1.051 0.133) 1.116 3.117 ( 3.162 1.669 0.284) 3.586 3.141 ( 2.440 -0.029 -0.671) 2.531 3.174 ( 2.428 0.591 -1.102) 2.731 3.180 ( 1.981 0.713 -2.144) 3.005 3.211 ( 0.418 -1.992 0.694) 2.150 3.223 ( 0.703 -1.837 -2.160) 2.921 3.288 ( 2.589 1.568 1.162) 3.242 3.316 ( -0.084 -0.862 1.007) 1.328 3.349 ( 1.394 0.610 0.592) 1.633 3.363 ( 0.738 -0.707 0.520) 1.146 3.379 ( 2.541 0.846 -0.686) 2.765 3.401 ( 0.721 -1.011 1.713) 2.115 3.422 ( 0.829 0.096 0.959) 1.271 3.434 ( -0.069 -0.579 2.493) 2.560 3.498 ( -0.679 0.365 0.073) 0.775 3.504 ( 0.120 1.566 1.265) 2.017 3.507 ( -0.709 -0.245 -0.260) 0.794 3.521 ( 0.582 -0.453 0.386) 0.833 3.529 ( -0.138 1.800 -0.625) 1.911 3.556 ( -0.770 0.258 1.670) 1.857 3.618 ( -0.949 -0.853 -1.447) 1.929 3.630 ( -0.738 -1.962 -0.813) 2.249 3.664 ( -2.087 0.871 2.546) 3.406 3.689 ( -1.611 -0.794 0.982) 2.047 3.727 ( -0.308 3.008 -2.026) 3.639 3.762 ( -0.077 -0.644 -0.415) 0.770 3.779 ( -0.331 0.576 -0.456) 0.806 3.796 ( 0.043 0.481 -0.519) 0.709 3.811 ( 0.472 0.774 0.949) 1.312 3.846 ( 1.126 -0.969 0.203) 1.499 3.893 ( 1.510 0.727 -0.685) 1.811 3.899 ( 0.928 -1.308 0.028) 1.604 3.912 ( -0.248 -0.937 0.546) 1.113 3.918 ( 1.327 -2.205 -2.190) 3.379 3.953 ( 0.719 2.372 -0.866) 2.626 4.002 ( 1.842 0.761 -0.118) 1.996 4.024 ( 3.810 -0.697 -0.257) 3.882 4.028 ( 0.348 -0.161 -1.114) 1.178 4.135 ( -0.286 0.896 1.437) 1.718 4.173 ( -0.696 -2.332 1.908) 3.092 4.182 ( 0.064 3.044 -0.039) 3.044 4.238 ( -0.228 -1.932 0.653) 2.052 4.272 ( -0.530 1.817 -0.123) 1.897 4.292 ( -0.531 0.796 1.456) 1.742 4.312 ( 0.309 0.480 0.445) 0.724 4.346 ( -0.495 -1.416 -0.398) 1.552 4.367 ( 0.732 0.372 -0.404) 0.915 4.408 ( 0.240 -1.340 -1.686) 2.167 4.416 ( -0.578 -0.680 0.474) 1.010 4.434 ( 1.441 -2.268 0.996) 2.866 4.473 ( 0.655 1.248 3.745) 4.001 4.507 ( -0.381 0.389 0.138) 0.562 4.535 ( -1.339 -1.104 0.799) 1.911 4.549 ( -0.108 -0.358 -0.628) 0.731 4.626 ( -2.908 1.474 1.867) 3.757 4.639 ( -2.429 0.169 2.780) 3.696 4.662 ( -0.972 -0.452 0.103) 1.077 4.673 ( -0.712 -0.906 0.594) 1.296 4.727 ( -0.494 -1.009 -0.209) 1.143 4.742 ( -1.890 -2.352 -1.908) 3.570 4.883 ( -0.812 1.318 -0.625) 1.669 4.908 ( -1.195 -0.819 -0.642) 1.585 4.952 ( 1.180 1.702 -0.072) 2.072 4.978 ( 1.359 -0.470 1.724) 2.245 5.044 ( -3.754 3.085 1.350) 5.043 5.067 ( -2.412 1.008 1.718) 3.128 5.265 ( 0.121 1.495 -0.196) 1.513 5.301 ( -2.402 -0.112 -2.107) 3.197 5.387 ( -2.492 0.537 0.362) 2.574 5.422 ( -3.723 -1.272 -1.103) 4.086 5.653 ( 0.796 0.555 0.472) 1.079 5.661 ( 1.067 -0.142 -0.539) 1.204 5.688 ( 1.095 0.093 -1.698) 2.022 5.690 ( 1.115 0.020 0.520) 1.231 5.771 ( 0.376 0.968 -0.175) 1.053 5.785 ( -1.624 0.415 -0.597) 1.779 5.790 ( -0.031 -0.624 -0.835) 1.043 5.795 ( -0.226 -0.345 -0.227) 0.471 5.837 ( 1.011 0.088 0.042) 1.016 5.838 ( 1.339 -0.070 0.266) 1.367 5.873 ( -0.290 0.473 0.554) 0.784 5.895 ( 0.443 -1.440 1.016) 1.817 6.268 ( -0.169 0.418 -0.605) 0.755 6.277 ( -0.531 -0.389 -0.682) 0.948 6.314 ( 1.999 0.988 0.043) 2.230 6.345 ( 1.645 -2.077 -1.104) 2.870 6.640 ( 0.689 0.003 -0.025) 0.689 6.643 ( 0.704 -0.164 0.069) 0.727 6.652 ( 0.256 0.239 0.214) 0.410 6.659 ( 0.415 -0.354 -0.253) 0.602 6.681 ( 0.451 0.435 -0.013) 0.627 6.688 ( 0.406 -0.018 -0.040) 0.409 6.703 ( 0.763 0.054 -0.158) 0.781 6.706 ( 1.036 -0.123 0.089) 1.047 7.455 ( -0.116 0.024 0.027) 0.122 7.456 ( -0.086 -0.043 -0.014) 0.097 7.459 ( -0.031 0.002 -0.002) 0.031 7.459 ( -0.068 -0.004 -0.003) 0.068 10.879 ( -5.080 4.360 -2.176) 7.039 10.943 ( -0.645 -0.526 0.549) 0.997 11.008 ( -3.115 0.087 -1.316) 3.383 11.069 ( -2.037 -5.158 -0.419) 5.561 11.393 ( 1.091 1.268 1.541) 2.274 11.408 ( 0.213 0.020 0.339) 0.401 11.438 ( -0.669 1.772 -1.458) 2.390 11.472 ( -0.439 -1.349 -1.245) 1.887 12.931 ( -1.097 0.970 0.529) 1.557 12.941 ( -1.800 0.167 1.499) 2.348 12.968 ( -0.994 2.431 -0.318) 2.645 13.013 ( -0.693 -2.244 -0.594) 2.423 13.060 ( 0.518 1.624 2.706) 3.198 13.119 ( 1.196 -3.564 1.677) 4.116 13.210 ( 2.595 1.905 -1.530) 3.564 13.233 ( 1.899 0.179 -1.963) 2.737 13.271 ( 3.227 1.130 2.091) 4.008 13.299 ( 3.739 -1.588 2.487) 4.763 13.394 ( 1.929 1.217 -4.673) 5.200 13.419 ( 2.566 -0.898 -2.830) 3.925 13.620 ( -0.043 2.935 2.276) 3.715 13.683 ( -1.881 -2.922 1.971) 3.995 13.728 ( 0.097 1.818 -0.927) 2.043 13.765 ( -1.106 -1.598 -0.623) 2.041 ======================= Grid point 30 (18/30) ======================= q-point: ( 0.29 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 9.020 4.886 2.527) 10.565 0.728 ( 4.819 1.499 4.143) 6.529 0.797 ( 6.859 -4.613 2.110) 8.531 0.837 ( 2.976 -2.663 -0.078) 3.994 0.938 ( 5.769 1.699 0.990) 6.095 0.964 ( 2.262 1.242 -0.450) 2.620 0.987 ( 1.647 -0.112 2.373) 2.891 1.014 ( 3.684 -1.517 -1.545) 4.273 1.046 ( 0.964 1.157 -3.038) 3.391 1.082 ( 0.421 -2.623 -3.632) 4.500 1.117 ( 2.062 1.821 -1.112) 2.968 1.134 ( 3.020 0.363 -1.292) 3.305 1.174 ( 0.105 0.935 -2.425) 2.601 1.194 ( -1.272 0.777 -1.384) 2.034 1.225 ( -0.215 -0.537 1.411) 1.525 1.275 ( 1.927 -3.082 1.804) 4.059 1.314 ( 0.655 1.832 2.458) 3.135 1.349 ( 0.197 -1.499 3.113) 3.461 1.369 ( -1.360 0.163 0.930) 1.655 1.392 ( 1.093 -2.155 1.240) 2.716 1.423 ( 0.787 1.902 -0.998) 2.288 1.438 ( -0.528 1.667 -1.595) 2.367 1.494 ( 0.371 -1.461 -1.481) 2.113 1.503 ( 0.293 -2.620 -0.474) 2.679 1.539 ( 3.400 3.740 3.321) 6.048 1.597 ( 0.093 1.344 -0.682) 1.510 1.624 ( -0.607 1.246 -0.954) 1.683 1.639 ( 2.479 -0.845 4.086) 4.853 1.649 ( 2.996 -0.905 -2.751) 4.167 1.694 ( 0.846 -3.502 -0.512) 3.639 1.765 ( -3.094 2.588 -0.646) 4.086 1.776 ( -1.587 0.631 -1.834) 2.507 1.802 ( -2.076 -0.317 1.855) 2.802 1.817 ( -3.754 -1.706 0.773) 4.195 1.870 ( -1.027 1.706 -0.476) 2.047 1.886 ( 3.389 1.098 0.918) 3.679 1.898 ( 5.710 2.434 -2.978) 6.885 1.945 ( 1.663 -1.394 -2.407) 3.241 2.045 ( 3.858 1.729 1.837) 4.610 2.061 ( -1.256 0.711 0.119) 1.448 2.086 ( 1.490 -1.491 -2.285) 3.109 2.112 ( 0.512 0.903 0.822) 1.324 2.128 ( -2.215 -3.432 2.257) 4.667 2.161 ( 0.538 -3.436 -0.059) 3.479 2.237 ( 0.375 1.131 -2.072) 2.390 2.264 ( 0.598 -1.620 -1.364) 2.201 2.282 ( 1.645 1.333 4.252) 4.750 2.320 ( 1.729 -0.981 1.264) 2.356 2.357 ( -0.795 0.398 0.407) 0.978 2.375 ( -2.153 -0.809 -0.709) 2.407 2.429 ( 2.424 0.852 0.151) 2.574 2.443 ( 1.624 -0.502 0.390) 1.744 2.484 ( 0.441 2.086 -2.136) 3.018 2.501 ( 0.781 1.137 -0.083) 1.382 2.540 ( -3.222 0.342 -1.696) 3.657 2.550 ( -3.018 -0.350 0.230) 3.047 2.588 ( -2.876 1.934 2.134) 4.070 2.629 ( -1.295 -1.274 2.445) 3.046 2.647 ( -4.117 1.892 -2.252) 5.060 2.690 ( -5.305 -2.169 -3.558) 6.746 2.713 ( -3.555 1.096 -2.345) 4.398 2.759 ( -2.744 -2.873 -1.842) 4.379 2.836 ( -2.302 -0.368 0.063) 2.332 2.851 ( -0.263 -1.498 0.371) 1.565 2.907 ( -2.668 3.052 0.085) 4.055 2.951 ( -2.037 2.807 -0.400) 3.491 2.965 ( -0.816 -1.447 -1.438) 2.197 3.004 ( -0.264 -1.008 -0.999) 1.443 3.083 ( 0.435 -0.712 1.482) 1.701 3.090 ( 0.863 -1.533 1.510) 2.318 3.126 ( -1.243 1.977 -2.065) 3.117 3.165 ( -0.329 -1.322 -2.368) 2.732 3.212 ( 2.007 1.684 -0.159) 2.625 3.222 ( 1.373 -0.274 0.965) 1.701 3.228 ( 0.690 -0.872 -1.853) 2.161 3.244 ( 2.125 -0.549 1.699) 2.776 3.331 ( 0.928 0.875 2.201) 2.544 3.341 ( 1.175 -0.232 2.567) 2.833 3.375 ( 1.228 0.444 0.945) 1.612 3.381 ( 1.133 0.271 1.673) 2.038 3.405 ( -0.122 0.993 2.266) 2.477 3.429 ( 2.099 -0.537 -0.855) 2.329 3.449 ( 2.696 0.136 -1.630) 3.154 3.473 ( 0.007 -0.827 0.448) 0.941 3.474 ( 0.719 -1.854 -1.001) 2.226 3.486 ( 0.064 -0.791 -0.681) 1.046 3.521 ( 0.584 1.473 -0.232) 1.601 3.545 ( 0.492 -0.336 0.529) 0.797 3.563 ( 1.729 1.653 0.254) 2.406 3.571 ( 0.362 0.849 1.907) 2.118 3.597 ( -0.372 -0.174 0.800) 0.899 3.625 ( 1.597 -2.509 -0.536) 3.022 3.637 ( -1.192 1.087 1.544) 2.233 3.657 ( -1.201 -0.028 0.570) 1.330 3.714 ( -0.469 1.993 -0.931) 2.249 3.749 ( -0.597 -1.455 0.638) 1.697 3.777 ( -0.008 1.403 1.457) 2.023 3.804 ( 1.064 2.465 -1.273) 2.971 3.816 ( -0.365 -1.142 0.806) 1.445 3.856 ( 0.262 -1.045 -0.683) 1.276 3.904 ( 0.002 0.337 0.654) 0.735 3.914 ( -0.378 -0.185 -0.969) 1.057 3.925 ( 0.473 -2.294 -0.348) 2.368 3.938 ( 0.992 -1.874 -3.002) 3.675 3.963 ( 1.113 2.480 0.424) 2.751 4.004 ( 0.782 -0.968 -0.637) 1.398 4.075 ( 2.908 1.370 -0.595) 3.269 4.113 ( 2.897 -1.268 0.037) 3.163 4.127 ( 0.022 2.445 1.089) 2.677 4.163 ( -0.158 -0.762 1.169) 1.405 4.191 ( 0.463 0.398 -0.024) 0.611 4.235 ( -0.178 -2.900 -0.271) 2.918 4.253 ( -1.377 2.058 -0.638) 2.557 4.271 ( -1.168 1.654 -0.866) 2.203 4.295 ( -0.853 -1.393 0.060) 1.634 4.328 ( -0.363 -2.033 -0.261) 2.081 4.376 ( -0.358 0.283 -0.348) 0.574 4.390 ( -0.077 0.143 -1.024) 1.037 4.434 ( -0.555 0.472 -1.119) 1.335 4.447 ( 1.410 -0.139 0.258) 1.440 4.482 ( -0.236 1.421 1.514) 2.089 4.504 ( -0.710 -0.164 2.572) 2.673 4.527 ( 0.503 1.320 0.327) 1.449 4.556 ( 0.163 -0.396 -0.441) 0.614 4.595 ( -1.292 -0.239 4.672) 4.854 4.610 ( -0.372 -1.445 2.788) 3.162 4.634 ( -0.985 0.637 -0.973) 1.524 4.673 ( 0.036 -1.435 -0.230) 1.453 4.713 ( -0.941 -2.282 -0.938) 2.641 4.714 ( -0.646 -0.958 0.558) 1.284 4.853 ( -2.247 0.052 -1.215) 2.555 4.872 ( -2.350 -1.392 -1.300) 3.025 4.958 ( -1.458 4.085 -0.550) 4.372 4.969 ( -2.652 1.786 1.294) 3.449 4.977 ( -3.716 1.734 0.741) 4.167 5.008 ( -1.769 -0.165 1.009) 2.043 5.278 ( 1.275 0.866 -1.022) 1.850 5.288 ( 1.134 0.137 -0.650) 1.314 5.357 ( -0.944 -0.888 0.510) 1.393 5.371 ( -1.641 -1.444 0.419) 2.226 5.664 ( -0.337 0.143 -1.214) 1.268 5.666 ( 0.251 0.039 -0.273) 0.373 5.684 ( -0.316 0.658 -0.058) 0.732 5.700 ( -0.347 -0.783 1.154) 1.437 5.747 ( -1.098 0.252 -0.481) 1.225 5.755 ( -1.090 -0.612 -0.520) 1.354 5.796 ( 0.586 1.094 -0.510) 1.342 5.810 ( 0.470 -0.359 -0.111) 0.601 5.844 ( -0.241 0.374 0.217) 0.495 5.856 ( 0.540 -0.521 -0.186) 0.773 5.868 ( -0.378 0.977 0.292) 1.087 5.894 ( -0.834 -1.402 0.844) 1.837 6.272 ( 0.573 0.289 -0.034) 0.642 6.278 ( 0.566 -0.260 0.113) 0.633 6.336 ( 0.436 0.519 -0.495) 0.839 6.350 ( -0.217 -0.839 -1.081) 1.385 6.646 ( -0.054 0.419 -0.070) 0.428 6.653 ( 0.248 0.201 0.215) 0.385 6.656 ( -0.333 -0.467 0.013) 0.574 6.658 ( 0.101 -0.310 0.271) 0.424 6.706 ( 1.562 0.127 0.130) 1.573 6.706 ( 1.367 0.109 0.279) 1.400 6.722 ( 1.197 0.375 -0.681) 1.427 6.731 ( 1.361 -0.398 -0.243) 1.438 7.453 ( -0.121 0.064 0.035) 0.141 7.454 ( -0.102 -0.033 -0.012) 0.108 7.457 ( -0.076 0.020 -0.001) 0.079 7.458 ( -0.032 -0.051 -0.015) 0.062 10.789 ( -3.255 3.877 -0.093) 5.063 10.878 ( -3.498 -4.476 -0.535) 5.706 10.991 ( -0.420 1.388 0.409) 1.507 11.019 ( -2.676 -1.413 -0.841) 3.141 11.399 ( -0.715 0.785 0.951) 1.425 11.403 ( -0.461 0.095 0.856) 0.977 11.419 ( -0.603 1.352 -1.605) 2.184 11.451 ( -1.154 -1.407 -1.123) 2.138 12.901 ( -1.325 0.300 0.455) 1.433 12.909 ( -1.815 -0.474 1.217) 2.236 12.949 ( -1.630 1.724 0.027) 2.372 12.986 ( -1.760 -1.839 -0.512) 2.597 13.088 ( 1.617 2.496 2.195) 3.696 13.154 ( 1.359 -3.852 2.429) 4.752 13.259 ( 1.880 1.414 -1.067) 2.583 13.271 ( 3.031 0.072 -2.266) 3.785 13.347 ( 3.533 1.738 1.066) 4.079 13.374 ( 2.970 -1.266 0.633) 3.290 13.429 ( 2.358 1.828 -2.349) 3.797 13.466 ( 2.299 -1.382 -1.515) 3.081 13.660 ( 3.149 0.429 1.536) 3.529 13.675 ( 0.444 -0.792 1.676) 1.906 13.722 ( -0.279 0.464 -0.811) 0.975 13.733 ( -1.459 -0.532 -1.189) 1.956 ======================= Grid point 31 (19/30) ======================= q-point: ( 0.43 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 3.721 0.957 0.508) 3.876 0.792 ( 2.510 -1.213 1.625) 3.227 0.882 ( 1.886 1.228 -1.126) 2.516 0.900 ( 2.647 -1.174 0.231) 2.905 0.947 ( -1.178 1.803 1.958) 2.911 0.988 ( -3.220 -1.362 3.263) 4.782 1.021 ( 1.887 1.605 -1.600) 2.949 1.068 ( 1.401 -2.246 0.158) 2.651 1.087 ( -0.111 0.483 -1.909) 1.972 1.092 ( 1.593 1.121 -2.029) 2.813 1.138 ( 1.352 0.409 0.070) 1.415 1.169 ( 0.508 -1.885 -2.119) 2.881 1.191 ( 2.070 2.197 -1.185) 3.243 1.220 ( 2.547 0.017 1.508) 2.960 1.267 ( -3.815 -1.264 2.700) 4.842 1.282 ( 1.810 -1.320 0.365) 2.269 1.315 ( 1.085 -0.651 -0.472) 1.350 1.322 ( -1.562 -2.199 0.784) 2.809 1.386 ( 2.504 1.374 0.858) 2.982 1.399 ( 4.392 1.712 -1.856) 5.066 1.419 ( -0.162 1.728 -2.016) 2.660 1.445 ( -3.711 -0.614 -3.829) 5.367 1.494 ( 2.012 0.431 -1.989) 2.862 1.521 ( 1.011 -0.841 -1.638) 2.100 1.573 ( -1.851 1.632 -1.663) 2.976 1.598 ( -1.479 2.543 -0.357) 2.964 1.605 ( 0.360 -0.682 -1.872) 2.024 1.642 ( -3.273 -1.479 -1.666) 3.959 1.664 ( 0.817 1.597 1.684) 2.461 1.710 ( -1.019 0.519 -0.509) 1.252 1.742 ( -0.866 -2.834 2.458) 3.851 1.757 ( 2.021 -3.239 2.122) 4.368 1.789 ( -1.004 -0.805 2.453) 2.770 1.796 ( 0.220 -0.924 2.664) 2.828 1.855 ( 2.657 1.477 1.527) 3.402 1.885 ( 0.008 -0.363 -0.384) 0.529 1.963 ( -0.153 1.157 -1.420) 1.838 1.973 ( 0.803 1.097 1.469) 2.002 2.049 ( 1.758 1.687 -1.257) 2.741 2.085 ( 2.285 -1.060 -0.942) 2.690 2.114 ( -1.963 1.175 5.442) 5.903 2.140 ( 2.533 1.990 -0.303) 3.236 2.166 ( 1.269 -0.689 0.163) 1.453 2.172 ( 5.225 -1.247 -2.384) 5.877 2.239 ( -2.980 1.504 -0.805) 3.434 2.260 ( 1.173 0.110 -0.703) 1.372 2.284 ( -4.379 -2.772 0.573) 5.214 2.298 ( 0.350 -2.858 0.303) 2.895 2.373 ( -0.168 0.709 0.457) 0.860 2.398 ( -2.473 1.006 -2.407) 3.594 2.406 ( 1.379 -1.418 0.730) 2.108 2.432 ( -3.810 -1.614 -1.920) 4.561 2.453 ( -1.134 2.329 -1.195) 2.852 2.476 ( -0.954 0.259 -1.961) 2.196 2.511 ( -1.449 1.064 -0.663) 1.916 2.533 ( -2.610 -0.820 -2.405) 3.643 2.559 ( 1.813 -1.704 -0.210) 2.497 2.563 ( -0.434 -0.812 -0.039) 0.922 2.650 ( 0.780 0.434 -0.997) 1.338 2.659 ( 0.889 0.233 -0.067) 0.921 2.674 ( 1.233 1.917 -0.335) 2.304 2.712 ( -0.836 -1.698 -1.075) 2.177 2.816 ( -4.103 2.897 1.593) 5.269 2.826 ( 0.512 0.195 2.162) 2.231 2.884 ( 1.426 0.566 1.261) 1.986 2.929 ( -0.522 0.975 -2.019) 2.302 2.937 ( -0.772 -0.727 -0.028) 1.061 2.996 ( 0.291 -2.006 -1.722) 2.660 3.082 ( -0.710 0.586 0.018) 0.921 3.097 ( -0.405 0.396 0.034) 0.567 3.111 ( 0.465 -0.627 2.234) 2.366 3.136 ( -0.621 -1.561 0.026) 1.680 3.201 ( -0.392 1.405 -0.030) 1.459 3.243 ( 0.697 -2.644 -0.451) 2.772 3.275 ( 1.466 1.477 0.531) 2.148 3.291 ( 1.065 0.145 1.564) 1.897 3.337 ( -0.689 1.800 2.763) 3.368 3.360 ( -0.642 -0.315 3.095) 3.177 3.387 ( -0.154 0.244 1.011) 1.052 3.396 ( -1.103 -0.344 1.587) 1.963 3.413 ( 0.654 2.917 0.321) 3.006 3.451 ( 0.281 0.053 -0.613) 0.676 3.466 ( 0.696 -0.247 0.588) 0.944 3.484 ( 0.946 -1.674 -0.143) 1.928 3.495 ( 0.021 0.409 -0.530) 0.669 3.508 ( 1.835 -1.300 -1.047) 2.480 3.530 ( -0.305 -0.585 0.485) 0.819 3.540 ( 0.143 -1.025 -0.964) 1.414 3.566 ( 0.592 -0.251 -0.130) 0.656 3.571 ( 0.510 -0.793 -0.488) 1.062 3.616 ( 0.047 1.162 -1.012) 1.542 3.616 ( 0.120 1.025 -1.173) 1.562 3.648 ( 0.651 0.686 0.763) 1.215 3.678 ( 0.702 -2.038 0.103) 2.158 3.711 ( 0.369 1.460 1.095) 1.861 3.747 ( -0.049 -1.267 0.712) 1.454 3.785 ( 0.255 0.234 0.963) 1.023 3.800 ( -0.948 -1.071 -0.193) 1.443 3.821 ( 0.667 2.893 -2.316) 3.765 3.864 ( 0.359 -1.272 -1.281) 1.841 3.878 ( -1.292 0.463 -1.118) 1.770 3.892 ( -0.864 -0.774 -0.378) 1.220 3.917 ( -0.108 1.938 1.948) 2.750 3.959 ( 1.633 -1.125 -0.663) 2.092 4.007 ( 1.949 1.447 0.843) 2.570 4.040 ( 1.622 -2.035 0.452) 2.641 4.103 ( 0.845 0.362 0.924) 1.303 4.116 ( -0.106 -0.905 0.172) 0.928 4.154 ( 0.456 1.076 -0.797) 1.415 4.174 ( 0.914 -0.429 -1.131) 1.517 4.182 ( -0.934 -0.504 0.554) 1.198 4.205 ( -2.053 -0.544 -1.644) 2.686 4.248 ( 0.234 0.589 -1.077) 1.249 4.252 ( -0.811 0.068 -0.502) 0.956 4.271 ( -2.039 0.885 -0.637) 2.312 4.322 ( -2.825 -1.321 0.097) 3.120 4.390 ( 2.834 -0.118 0.819) 2.952 4.393 ( 1.933 -0.623 0.047) 2.032 4.435 ( 1.000 1.872 0.391) 2.158 4.473 ( 0.006 -0.624 1.095) 1.260 4.482 ( -0.574 0.941 2.110) 2.381 4.494 ( -0.079 -0.531 0.900) 1.048 4.543 ( -0.003 1.483 0.008) 1.483 4.553 ( -0.041 1.030 1.321) 1.676 4.600 ( -0.137 1.634 -0.991) 1.916 4.609 ( 1.627 0.318 1.409) 2.176 4.637 ( -0.320 -1.920 0.221) 1.959 4.659 ( -1.213 -2.892 -1.259) 3.379 4.704 ( 0.121 -0.186 0.459) 0.510 4.724 ( 1.728 -1.506 1.129) 2.555 4.787 ( -3.433 0.048 -1.630) 3.800 4.811 ( -2.440 -1.772 -0.562) 3.068 4.909 ( -2.095 2.988 0.102) 3.651 4.925 ( -0.681 2.810 -0.080) 2.893 4.937 ( -1.357 0.623 -0.095) 1.496 4.979 ( -1.714 -1.115 0.423) 2.088 5.298 ( 0.945 1.080 -0.664) 1.581 5.309 ( 0.579 0.084 -0.391) 0.704 5.345 ( -0.789 -0.536 0.595) 1.124 5.356 ( 0.164 -1.550 -0.216) 1.573 5.652 ( -0.193 0.396 -0.336) 0.554 5.662 ( -0.071 -0.498 -0.318) 0.595 5.684 ( -0.601 0.503 0.183) 0.805 5.694 ( -0.100 -0.461 0.354) 0.589 5.738 ( -0.377 0.013 0.273) 0.466 5.744 ( 0.350 -0.539 0.382) 0.748 5.797 ( -0.151 0.807 -0.890) 1.211 5.807 ( -0.436 -0.280 -0.822) 0.972 5.841 ( -0.027 1.174 0.481) 1.270 5.858 ( -0.142 0.748 -0.214) 0.791 5.867 ( 0.351 -1.025 0.533) 1.207 5.878 ( -0.650 -0.863 0.477) 1.181 6.284 ( 0.490 0.222 0.635) 0.832 6.290 ( 0.398 -0.294 0.708) 0.864 6.335 ( -0.193 0.291 -0.749) 0.826 6.342 ( -0.228 -0.360 -0.941) 1.033 6.646 ( 0.059 0.273 0.220) 0.356 6.650 ( -0.128 -0.104 0.186) 0.248 6.655 ( -0.217 0.168 0.257) 0.376 6.659 ( 0.012 -0.264 0.045) 0.268 6.728 ( 0.439 0.253 0.512) 0.721 6.732 ( 0.694 -0.120 0.359) 0.791 6.743 ( 1.097 0.267 -0.686) 1.321 6.751 ( 0.707 -0.481 -0.424) 0.954 7.451 ( -0.042 0.080 0.050) 0.103 7.453 ( -0.028 -0.030 0.013) 0.043 7.456 ( -0.035 0.039 -0.005) 0.053 7.457 ( -0.017 -0.078 -0.035) 0.088 10.758 ( -0.151 3.211 2.156) 3.871 10.837 ( -0.670 -4.315 1.094) 4.502 10.964 ( -1.975 0.970 -1.854) 2.877 10.974 ( -1.157 -0.165 -2.086) 2.391 11.385 ( -0.841 0.785 0.817) 1.411 11.393 ( -0.779 -0.065 1.017) 1.283 11.413 ( 0.445 0.545 -0.972) 1.200 11.429 ( -0.462 -0.841 -1.312) 1.626 12.882 ( -0.566 0.193 0.350) 0.693 12.889 ( -0.501 -0.351 0.708) 0.936 12.916 ( -1.193 1.525 0.379) 1.973 12.952 ( -1.218 -1.838 -0.395) 2.240 13.131 ( 1.610 1.809 2.721) 3.643 13.179 ( 0.278 -2.829 2.566) 3.830 13.283 ( 1.004 2.234 -0.305) 2.468 13.314 ( 1.697 -0.714 -2.297) 2.944 13.401 ( 1.542 0.978 0.230) 1.840 13.419 ( 1.725 -0.877 -0.705) 2.059 13.457 ( 0.696 1.092 -0.753) 1.498 13.484 ( -0.227 -1.256 -0.772) 1.492 13.680 ( -0.692 1.253 -0.421) 1.492 13.702 ( -0.956 -0.415 -1.546) 1.864 13.723 ( 1.841 -0.048 1.336) 2.275 13.737 ( 1.683 -0.764 0.072) 1.850 ======================= Grid point 32 (20/30) ======================= q-point: (-0.43 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( -1.177 0.183 -0.417) 1.262 0.842 ( 0.086 -2.459 2.775) 3.709 0.862 ( -4.504 1.061 -0.766) 4.690 0.875 ( -5.211 0.187 1.649) 5.469 0.933 ( -0.757 1.232 1.344) 1.974 0.954 ( 0.312 0.191 0.589) 0.693 1.002 ( -4.812 -1.505 -1.555) 5.277 1.017 ( -2.137 -1.600 -0.013) 2.670 1.054 ( 0.021 2.655 -2.498) 3.645 1.101 ( -0.175 -0.090 -0.991) 1.011 1.157 ( -0.794 4.545 0.327) 4.625 1.183 ( 0.144 -0.224 -0.922) 0.960 1.220 ( 0.061 -0.025 -0.720) 0.723 1.226 ( -1.380 -2.069 -0.592) 2.556 1.250 ( -0.580 -3.021 2.256) 3.815 1.284 ( 0.011 -3.712 0.145) 3.715 1.327 ( 0.315 -0.442 2.513) 2.571 1.333 ( 1.131 -0.841 1.493) 2.053 1.357 ( 0.458 2.823 -0.707) 2.946 1.386 ( -1.174 0.424 -0.654) 1.409 1.458 ( 1.638 1.782 -2.305) 3.342 1.461 ( 1.681 4.141 -5.834) 7.349 1.499 ( 0.858 -1.737 -1.782) 2.632 1.518 ( -0.521 1.464 -3.178) 3.538 1.539 ( -1.793 0.032 -0.628) 1.901 1.583 ( -1.680 0.866 -2.078) 2.809 1.603 ( -0.750 0.218 -2.174) 2.310 1.627 ( 3.343 -0.329 0.758) 3.444 1.663 ( 0.140 0.661 2.037) 2.146 1.707 ( -0.038 -1.519 3.525) 3.838 1.735 ( -0.797 -0.868 2.509) 2.772 1.753 ( -1.126 -1.035 1.463) 2.116 1.788 ( -0.368 -1.092 1.102) 1.595 1.810 ( 0.780 -1.005 0.591) 1.403 1.874 ( -1.212 2.309 -0.225) 2.618 1.902 ( 1.315 -0.310 -1.371) 1.924 1.976 ( -1.737 0.671 3.652) 4.099 2.004 ( -2.607 -0.765 1.019) 2.902 2.026 ( -3.265 -0.110 0.695) 3.340 2.065 ( -2.585 -1.723 -0.090) 3.108 2.111 ( -3.421 1.706 -2.462) 4.547 2.133 ( 0.928 -0.607 0.250) 1.137 2.152 ( 0.304 2.081 0.903) 2.288 2.182 ( -0.652 -1.981 -2.737) 3.441 2.226 ( -3.110 -0.568 1.447) 3.477 2.264 ( -0.795 -2.596 1.653) 3.178 2.318 ( 3.842 -0.133 -1.793) 4.242 2.335 ( 6.170 -1.091 0.363) 6.276 2.355 ( 3.153 1.124 1.097) 3.522 2.373 ( 0.538 -0.152 -0.147) 0.578 2.395 ( 1.296 1.895 -2.964) 3.749 2.413 ( 0.472 0.122 -1.708) 1.776 2.456 ( -1.847 0.119 -1.093) 2.150 2.467 ( 0.718 0.433 -0.916) 1.242 2.471 ( -1.244 0.342 -1.312) 1.840 2.493 ( 0.080 -1.484 -0.102) 1.490 2.540 ( -0.844 1.149 -0.385) 1.477 2.580 ( -0.200 -2.304 -1.752) 2.901 2.651 ( -0.552 1.989 0.227) 2.077 2.687 ( 2.471 -1.569 -0.367) 2.950 2.708 ( 1.073 1.036 -2.039) 2.526 2.720 ( 2.761 -0.046 -0.179) 2.768 2.792 ( 1.580 2.220 3.039) 4.081 2.841 ( 0.234 -1.483 1.160) 1.898 2.913 ( 1.301 0.530 -0.324) 1.441 2.928 ( 1.027 -0.837 -1.133) 1.744 2.951 ( 1.121 2.035 -0.159) 2.329 2.999 ( 0.646 -1.074 -2.801) 3.069 3.071 ( -0.630 1.722 0.256) 1.852 3.103 ( 0.809 -0.511 0.778) 1.233 3.139 ( 1.618 -0.647 2.267) 2.860 3.154 ( 1.142 -2.393 0.922) 2.808 3.217 ( 0.721 1.697 1.212) 2.206 3.227 ( -3.506 0.986 -2.166) 4.237 3.272 ( 0.203 -0.823 1.535) 1.754 3.276 ( -2.380 -0.833 0.296) 2.539 3.337 ( -0.428 0.425 1.901) 1.995 3.342 ( -0.560 -0.131 2.402) 2.470 3.365 ( -1.824 1.029 1.070) 2.352 3.376 ( -1.349 -0.325 1.343) 1.931 3.432 ( 0.267 3.336 -0.367) 3.366 3.434 ( -1.911 0.309 1.005) 2.181 3.461 ( -1.876 -1.855 1.248) 2.919 3.482 ( -1.371 -1.236 -1.044) 2.121 3.502 ( 1.115 1.219 -0.895) 1.879 3.525 ( 0.514 0.171 -0.259) 0.600 3.534 ( -0.283 -1.282 -0.016) 1.313 3.539 ( 1.381 -1.620 1.957) 2.891 3.582 ( 0.606 0.133 0.180) 0.646 3.598 ( 0.987 -0.181 -1.108) 1.495 3.617 ( 0.565 0.529 -1.164) 1.398 3.626 ( 0.941 -0.719 -1.399) 1.833 3.655 ( -2.089 -0.667 -0.679) 2.296 3.661 ( 1.055 -0.075 0.450) 1.150 3.716 ( -0.049 1.261 1.308) 1.818 3.751 ( 0.291 -0.033 0.212) 0.362 3.786 ( -0.292 -1.532 1.165) 1.947 3.797 ( 0.054 -1.551 0.518) 1.636 3.814 ( -0.036 2.913 -2.726) 3.989 3.847 ( -0.548 -0.873 -0.848) 1.335 3.882 ( 0.532 1.383 -1.668) 2.231 3.895 ( 0.821 0.018 -1.079) 1.356 3.924 ( 0.367 3.138 1.574) 3.530 3.987 ( 0.987 -2.689 -0.415) 2.894 4.024 ( -0.896 0.327 2.043) 2.254 4.044 ( -1.734 -1.428 0.942) 2.436 4.100 ( -1.574 0.213 0.577) 1.690 4.115 ( -0.195 -0.614 1.110) 1.284 4.148 ( -2.372 0.944 -1.405) 2.914 4.166 ( -1.124 -0.466 -0.068) 1.219 4.179 ( 1.755 0.048 -2.267) 2.868 4.194 ( 1.488 -0.761 -1.137) 2.021 4.223 ( -1.150 1.601 -0.780) 2.120 4.236 ( 0.608 1.173 -0.579) 1.442 4.257 ( -2.572 -1.797 -0.793) 3.236 4.272 ( 1.302 -1.178 0.460) 1.815 4.411 ( -1.303 1.257 0.398) 1.854 4.427 ( 0.044 -0.020 0.717) 0.719 4.458 ( -0.223 1.232 0.294) 1.286 4.460 ( -0.288 0.085 -0.441) 0.534 4.468 ( -0.740 1.726 2.813) 3.382 4.504 ( -1.062 -0.814 2.219) 2.591 4.526 ( -0.244 0.875 0.712) 1.154 4.563 ( -0.295 -1.486 0.930) 1.778 4.594 ( -2.289 -0.197 -0.996) 2.504 4.607 ( -0.470 0.503 0.403) 0.798 4.636 ( 1.670 -2.156 0.322) 2.746 4.651 ( 1.309 -2.204 -1.374) 2.908 4.728 ( 1.940 1.395 0.638) 2.473 4.753 ( 0.349 2.088 -0.178) 2.124 4.766 ( 1.806 -1.805 0.424) 2.588 4.800 ( 1.300 -2.040 -1.370) 2.780 4.891 ( -0.159 3.038 0.115) 3.044 4.921 ( 1.315 2.821 -0.050) 3.113 4.944 ( 0.318 -0.609 -0.093) 0.693 4.972 ( 2.255 -0.647 0.296) 2.364 5.302 ( -0.906 0.810 -0.627) 1.367 5.311 ( 0.290 0.265 -0.763) 0.858 5.333 ( -0.628 -0.158 0.794) 1.024 5.358 ( 0.040 -1.901 -0.083) 1.903 5.658 ( -0.492 0.004 -0.590) 0.769 5.659 ( 0.257 -0.093 -0.121) 0.299 5.684 ( -0.094 0.146 -0.051) 0.180 5.687 ( 1.329 -0.158 0.634) 1.481 5.746 ( 0.788 0.410 0.639) 1.094 5.758 ( 0.770 -0.761 0.425) 1.163 5.789 ( -0.267 0.432 -0.911) 1.043 5.795 ( -0.445 -0.181 -1.060) 1.164 5.844 ( 0.154 1.825 0.569) 1.918 5.859 ( 0.223 0.721 -0.254) 0.796 5.874 ( 0.237 -0.832 0.230) 0.895 5.886 ( 1.231 -1.504 0.587) 2.031 6.294 ( 0.236 0.131 1.008) 1.043 6.298 ( 0.146 -0.192 0.960) 0.990 6.328 ( -0.246 0.408 -1.089) 1.189 6.338 ( 0.144 -0.537 -1.224) 1.345 6.647 ( 0.024 0.290 0.322) 0.434 6.651 ( 0.060 0.070 0.071) 0.116 6.652 ( -0.123 0.203 0.217) 0.322 6.661 ( 0.134 -0.542 0.091) 0.566 6.722 ( -0.959 0.603 0.218) 1.154 6.731 ( -0.773 -0.259 0.305) 0.871 6.752 ( -0.535 -0.059 -0.479) 0.721 6.755 ( 0.105 -0.343 -0.276) 0.453 7.452 ( 0.047 0.089 0.054) 0.114 7.453 ( 0.061 -0.030 0.011) 0.069 7.456 ( 0.021 0.029 0.002) 0.036 7.457 ( 0.010 -0.078 -0.044) 0.090 10.795 ( 2.791 2.578 3.706) 5.307 10.853 ( 1.483 -2.878 0.725) 3.317 10.933 ( 0.023 0.939 -2.280) 2.465 10.953 ( -0.020 -0.854 -2.850) 2.976 11.377 ( -0.224 0.413 0.651) 0.803 11.380 ( -0.790 0.068 0.458) 0.916 11.426 ( 0.904 0.050 -0.646) 1.112 11.428 ( 0.723 -0.127 -0.902) 1.162 12.887 ( 0.362 0.316 0.346) 0.592 12.888 ( 0.858 0.095 0.583) 1.042 12.921 ( 1.311 0.706 0.785) 1.683 12.948 ( 1.081 -1.703 -0.682) 2.130 13.156 ( -0.198 0.731 3.523) 3.604 13.180 ( -0.886 -1.793 2.291) 3.041 13.297 ( 0.020 2.278 -0.163) 2.284 13.317 ( -0.525 0.639 -2.952) 3.066 13.403 ( -1.381 0.462 -0.557) 1.560 13.426 ( -1.389 -1.012 -0.380) 1.760 13.456 ( -0.353 -0.350 -0.445) 0.667 13.462 ( -1.059 -0.774 -0.607) 1.445 13.656 ( -1.210 1.446 -0.231) 1.900 13.678 ( -1.030 -0.603 -0.716) 1.392 13.739 ( -0.294 0.380 0.435) 0.648 13.754 ( -0.363 -0.884 -0.067) 0.958 ======================= Grid point 33 (21/30) ======================= q-point: (-0.29 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( -10.031 6.031 3.584) 12.241 0.725 ( -11.516 2.474 5.615) 13.049 0.790 ( -2.454 -3.539 -0.572) 4.345 0.830 ( -6.341 -5.549 1.037) 8.490 0.855 ( -0.521 -0.731 -2.316) 2.484 0.883 ( -4.306 -1.877 -1.061) 4.816 0.950 ( -1.335 -0.276 -2.206) 2.594 1.013 ( -1.110 -4.426 1.738) 4.883 1.092 ( 2.805 2.507 -0.445) 3.789 1.109 ( -0.692 1.501 -2.295) 2.828 1.134 ( -0.769 1.504 -0.509) 1.764 1.164 ( -2.662 1.621 -0.286) 3.130 1.176 ( 0.536 -1.922 -1.914) 2.766 1.196 ( -0.893 -0.463 -1.762) 2.029 1.272 ( 0.265 0.945 1.669) 1.936 1.290 ( 1.178 0.559 1.439) 1.942 1.335 ( -6.555 3.796 1.164) 7.664 1.343 ( -1.561 0.888 3.106) 3.588 1.403 ( 3.035 1.417 2.928) 4.449 1.415 ( 2.659 1.817 2.841) 4.294 1.438 ( -0.005 -1.881 -0.641) 1.987 1.447 ( -3.674 1.660 -0.808) 4.112 1.474 ( 1.842 0.875 -0.923) 2.239 1.500 ( -1.126 -1.533 -2.743) 3.338 1.511 ( 0.224 -1.928 -0.890) 2.136 1.521 ( -4.249 -3.186 0.337) 5.322 1.591 ( 1.736 3.080 -0.843) 3.634 1.658 ( -1.818 -1.132 -3.420) 4.035 1.672 ( -1.171 0.992 0.540) 1.627 1.694 ( -3.954 -0.473 -0.983) 4.102 1.737 ( -0.311 -0.045 0.138) 0.344 1.744 ( 0.192 0.637 1.057) 1.249 1.781 ( -2.481 2.223 0.282) 3.343 1.819 ( 4.211 0.370 1.963) 4.661 1.836 ( -3.188 -2.317 2.796) 4.833 1.869 ( -0.398 -3.284 -0.507) 3.346 1.957 ( -4.556 -1.099 -3.444) 5.816 1.966 ( -1.138 0.164 1.540) 1.922 1.996 ( 2.527 -0.944 -2.507) 3.682 2.010 ( 4.102 -0.846 -0.435) 4.211 2.057 ( -0.706 2.030 -1.267) 2.495 2.114 ( -1.748 -0.528 -1.465) 2.341 2.154 ( -1.456 1.996 1.462) 2.870 2.199 ( 2.241 1.127 2.057) 3.244 2.216 ( -0.944 -2.318 1.864) 3.120 2.257 ( -1.347 -2.667 1.846) 3.512 2.363 ( 0.778 0.577 -1.678) 1.938 2.368 ( -1.310 0.944 -0.793) 1.799 2.386 ( -1.780 -0.281 -0.586) 1.895 2.396 ( 0.191 -0.075 -0.854) 0.878 2.401 ( -1.025 -0.260 -0.224) 1.081 2.439 ( 0.364 -2.212 4.185) 4.748 2.468 ( 2.477 1.897 0.478) 3.157 2.484 ( 3.855 1.048 -1.819) 4.389 2.487 ( 2.684 -0.097 -0.202) 2.693 2.515 ( 3.078 -0.773 -0.848) 3.285 2.566 ( 2.601 1.378 -0.925) 3.085 2.592 ( 2.983 -1.135 -0.626) 3.253 2.683 ( 3.724 4.100 -0.012) 5.539 2.725 ( 2.301 1.265 -2.495) 3.623 2.762 ( 2.422 -1.475 -2.219) 3.601 2.770 ( 3.862 -3.332 -0.746) 5.155 2.844 ( 1.013 2.028 -0.212) 2.277 2.878 ( 4.419 -0.782 1.237) 4.655 2.933 ( 1.204 -0.135 -1.534) 1.955 2.950 ( 0.745 -1.420 -1.201) 2.004 2.970 ( 1.600 2.572 -0.084) 3.030 3.005 ( 0.613 -0.539 0.368) 0.895 3.060 ( -0.397 1.333 0.010) 1.391 3.091 ( -1.666 -0.987 -1.013) 2.185 3.136 ( -2.320 1.078 -1.183) 2.819 3.161 ( -2.865 -1.494 -0.655) 3.296 3.173 ( 0.497 -0.055 0.255) 0.562 3.205 ( -0.804 -2.247 -0.981) 2.580 3.256 ( -0.203 1.512 0.687) 1.673 3.282 ( 0.144 -0.587 0.757) 0.969 3.326 ( -1.793 0.968 1.310) 2.422 3.329 ( -1.215 0.214 0.925) 1.542 3.342 ( -0.693 -0.270 1.518) 1.690 3.352 ( -1.052 -0.060 1.244) 1.631 3.372 ( -3.576 -0.292 1.559) 3.912 3.392 ( -3.658 -1.733 0.451) 4.073 3.443 ( -1.087 0.600 -0.650) 1.402 3.454 ( -1.711 -0.129 -1.732) 2.438 3.518 ( 1.264 2.749 1.835) 3.539 3.529 ( -0.306 1.651 1.175) 2.049 3.545 ( 0.920 0.094 -0.108) 0.931 3.576 ( 0.616 -1.547 2.191) 2.752 3.581 ( -0.873 0.009 1.537) 1.767 3.585 ( -0.504 -0.483 0.279) 0.752 3.616 ( -0.267 -0.753 -1.536) 1.732 3.636 ( 0.538 -1.019 1.359) 1.782 3.657 ( 2.174 1.009 -0.174) 2.403 3.689 ( 1.244 -1.422 0.396) 1.930 3.727 ( 0.951 2.060 0.908) 2.444 3.758 ( 0.492 1.917 -0.060) 1.980 3.775 ( -0.974 -1.989 0.933) 2.403 3.794 ( -0.285 -0.656 -0.776) 1.056 3.820 ( 1.207 0.276 -0.933) 1.550 3.838 ( -0.390 -1.072 -0.916) 1.463 3.879 ( -0.381 1.559 -1.500) 2.196 3.899 ( -0.274 0.060 -1.561) 1.586 3.943 ( 0.846 2.124 -0.098) 2.289 3.967 ( -3.186 0.788 0.407) 3.307 3.986 ( -2.366 -1.493 -1.441) 3.147 4.011 ( -0.848 -3.122 -0.771) 3.326 4.056 ( -2.568 3.046 0.374) 4.001 4.100 ( -2.753 0.363 1.424) 3.121 4.120 ( -0.703 -1.893 0.871) 2.199 4.134 ( 0.350 -1.862 1.833) 2.636 4.179 ( -1.626 2.591 -2.807) 4.152 4.220 ( 0.495 0.289 -0.088) 0.580 4.229 ( 0.929 -1.770 -0.809) 2.157 4.237 ( 2.468 -1.197 0.001) 2.743 4.268 ( 0.625 0.684 0.006) 0.927 4.295 ( 0.224 -1.708 0.531) 1.803 4.359 ( -2.588 2.324 -0.662) 3.541 4.406 ( -1.449 -1.217 -1.501) 2.415 4.436 ( -0.409 1.708 1.212) 2.135 4.448 ( -1.025 0.116 0.741) 1.270 4.483 ( -1.304 0.821 1.453) 2.118 4.493 ( 1.678 2.379 1.611) 3.327 4.519 ( -0.035 -1.688 -0.014) 1.689 4.563 ( 0.272 -4.122 0.600) 4.175 4.583 ( 1.805 3.238 1.534) 4.012 4.621 ( 1.073 -0.605 1.517) 1.954 4.672 ( 0.565 -1.270 0.868) 1.639 4.681 ( 1.502 -1.623 0.994) 2.425 4.762 ( 0.548 1.616 0.542) 1.790 4.779 ( 2.998 0.559 0.277) 3.063 4.798 ( 1.625 -0.303 -0.347) 1.689 4.825 ( 1.598 -2.257 -3.943) 4.816 4.898 ( 0.478 2.301 0.753) 2.468 4.941 ( 0.533 -1.839 0.563) 1.996 4.984 ( 3.291 5.309 0.489) 6.266 5.034 ( 2.957 0.521 0.825) 3.114 5.273 ( -1.487 1.254 -0.721) 2.074 5.304 ( -0.362 -1.356 -1.589) 2.120 5.335 ( 0.791 0.382 1.213) 1.498 5.368 ( 1.256 -2.093 0.363) 2.467 5.643 ( -0.685 0.200 -0.452) 0.845 5.650 ( -0.611 -0.494 -0.361) 0.865 5.702 ( 0.929 1.044 0.026) 1.397 5.718 ( 1.108 -0.528 0.603) 1.368 5.762 ( 0.683 0.208 -0.825) 1.091 5.770 ( 0.789 -0.409 -1.071) 1.392 5.785 ( 0.135 0.582 -0.186) 0.626 5.795 ( 0.630 -0.359 0.528) 0.896 5.846 ( -0.398 2.043 0.558) 2.155 5.861 ( -0.109 0.695 -0.330) 0.778 5.880 ( 0.319 -0.287 -0.041) 0.431 5.920 ( 1.883 -2.799 0.772) 3.461 6.297 ( -0.420 0.343 0.451) 0.705 6.300 ( -0.208 0.155 0.943) 0.978 6.317 ( -0.493 0.231 -0.804) 0.971 6.335 ( -0.190 -1.430 -2.186) 2.619 6.646 ( -0.462 0.383 -0.074) 0.604 6.649 ( -0.222 0.271 0.176) 0.392 6.653 ( 0.222 0.141 0.182) 0.320 6.665 ( 0.305 -0.810 0.110) 0.872 6.702 ( -0.837 0.589 0.097) 1.028 6.710 ( -1.303 -0.198 0.273) 1.346 6.726 ( -1.846 0.360 -0.539) 1.957 6.739 ( -1.677 -0.875 -0.381) 1.930 7.453 ( 0.093 0.081 0.038) 0.130 7.455 ( 0.100 -0.039 -0.017) 0.109 7.457 ( 0.067 0.008 0.012) 0.069 7.458 ( 0.049 -0.048 -0.026) 0.073 10.868 ( 0.672 1.501 -2.769) 3.221 10.878 ( 3.984 1.156 2.787) 4.997 10.962 ( 2.062 -0.669 -2.424) 3.252 10.979 ( 4.373 -1.686 1.253) 4.851 11.359 ( -1.468 0.847 -0.119) 1.699 11.375 ( -0.428 -0.615 0.451) 0.875 11.441 ( 0.956 0.691 -0.745) 1.396 11.450 ( 1.383 -0.192 -0.365) 1.443 12.901 ( 0.822 0.876 0.323) 1.244 12.922 ( 2.123 -0.969 1.115) 2.587 12.959 ( 2.060 0.552 0.783) 2.272 12.982 ( 2.223 -1.565 -1.078) 2.924 13.145 ( -1.975 0.246 4.046) 4.509 13.160 ( -1.785 -1.324 1.927) 2.942 13.253 ( -3.167 2.737 -2.850) 5.064 13.294 ( -1.760 1.351 -1.217) 2.531 13.349 ( -3.638 -1.526 -1.900) 4.379 13.366 ( -4.330 -0.915 1.989) 4.852 13.430 ( -0.932 1.187 -1.312) 2.000 13.460 ( 0.122 -1.537 -2.208) 2.693 13.649 ( 0.500 0.804 2.210) 2.405 13.662 ( -0.792 -0.425 1.336) 1.610 13.724 ( -0.809 0.694 -0.935) 1.418 13.738 ( -0.283 -0.643 -0.864) 1.114 ======================= Grid point 34 (22/30) ======================= q-point: (-0.14 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( -10.793 8.121 6.128) 14.832 0.526 ( -8.702 9.228 7.711) 14.843 0.700 ( -4.951 -10.009 1.424) 11.257 0.734 ( -3.887 -8.768 1.885) 9.774 0.849 ( -1.230 1.606 -1.026) 2.268 0.865 ( 0.024 -2.049 -1.203) 2.376 0.903 ( -3.588 1.872 2.476) 4.745 0.979 ( -2.829 -5.569 -2.654) 6.787 0.989 ( -9.652 6.414 0.350) 11.594 1.052 ( -0.252 1.371 -2.860) 3.182 1.105 ( -0.415 0.789 -1.195) 1.490 1.151 ( -1.872 -2.223 -0.558) 2.959 1.159 ( 0.964 3.500 0.311) 3.644 1.209 ( 1.594 2.203 -0.880) 2.859 1.228 ( 2.254 -0.377 -3.122) 3.869 1.272 ( -3.953 -1.742 1.748) 4.660 1.315 ( -0.874 2.104 -1.678) 2.830 1.346 ( 2.316 0.523 1.068) 2.604 1.388 ( -1.946 0.921 0.884) 2.327 1.423 ( -2.491 1.142 0.792) 2.853 1.436 ( -0.113 -3.205 0.459) 3.240 1.458 ( 1.874 -0.169 -0.196) 1.892 1.480 ( 0.638 -1.551 2.222) 2.784 1.501 ( -0.110 -3.605 1.860) 4.058 1.518 ( -0.753 -0.332 -2.380) 2.518 1.534 ( -0.323 -1.473 -1.330) 2.010 1.584 ( -0.583 0.819 -0.400) 1.082 1.604 ( 0.587 -0.328 2.705) 2.787 1.632 ( -0.122 1.344 0.235) 1.370 1.660 ( 0.274 0.506 0.947) 1.108 1.703 ( -1.724 3.405 0.955) 3.934 1.714 ( -0.478 0.986 -0.724) 1.313 1.769 ( -1.443 -1.167 0.527) 1.929 1.802 ( -1.790 -3.198 0.234) 3.673 1.861 ( -0.449 0.916 1.381) 1.717 1.876 ( -1.958 -1.071 -1.633) 2.766 1.949 ( 3.075 3.097 -0.027) 4.364 2.006 ( 0.938 0.139 2.996) 3.143 2.026 ( -1.065 1.825 0.524) 2.177 2.043 ( 2.520 0.375 -2.137) 3.325 2.094 ( 0.423 2.596 -0.383) 2.658 2.116 ( 3.850 -0.505 -1.038) 4.019 2.133 ( 0.688 -0.402 -0.218) 0.827 2.159 ( -3.150 -0.385 -0.472) 3.209 2.206 ( -1.022 -3.361 -2.192) 4.141 2.232 ( -0.538 -4.059 -1.432) 4.338 2.334 ( -1.313 1.510 -1.209) 2.338 2.349 ( -0.402 0.876 -0.703) 1.193 2.370 ( -1.042 0.858 -1.063) 1.718 2.388 ( 1.329 0.288 -1.375) 1.934 2.419 ( 0.724 -1.660 0.158) 1.818 2.433 ( 0.227 -1.686 -1.327) 2.157 2.527 ( 1.464 0.298 -0.185) 1.505 2.532 ( 1.749 -0.101 1.432) 2.262 2.540 ( 2.693 1.237 -0.457) 2.998 2.576 ( 2.474 -0.958 0.185) 2.659 2.621 ( 2.187 2.181 1.675) 3.513 2.644 ( 1.070 -0.503 2.074) 2.387 2.760 ( 3.694 3.137 -0.497) 4.872 2.776 ( 3.272 0.609 -1.886) 3.826 2.803 ( 2.567 -1.570 -1.896) 3.557 2.825 ( 1.188 -0.448 -0.895) 1.553 2.859 ( 0.780 1.304 -1.547) 2.169 2.919 ( -0.095 -2.627 -2.888) 3.906 2.948 ( 0.833 -0.533 0.032) 0.990 2.956 ( 1.617 -0.908 0.716) 1.988 3.022 ( -0.654 1.176 0.124) 1.351 3.029 ( 0.975 0.573 0.627) 1.293 3.060 ( 0.579 0.313 -0.089) 0.664 3.072 ( 0.531 -0.164 -1.383) 1.490 3.114 ( 0.859 0.056 0.650) 1.079 3.123 ( 0.740 -0.651 -0.407) 1.066 3.151 ( -1.254 0.376 -1.215) 1.786 3.175 ( -2.578 -2.353 -0.721) 3.564 3.235 ( -2.223 1.077 -0.660) 2.556 3.261 ( -1.755 -1.206 -0.791) 2.272 3.293 ( -2.026 1.124 1.171) 2.596 3.305 ( -1.464 0.381 0.180) 1.523 3.317 ( -0.692 0.013 1.043) 1.252 3.336 ( -0.518 -0.819 -0.269) 1.005 3.361 ( -0.121 -0.176 1.223) 1.241 3.369 ( 0.439 -0.365 1.089) 1.229 3.410 ( -1.404 0.004 -0.555) 1.510 3.416 ( 0.419 -1.369 0.840) 1.660 3.506 ( -1.872 1.531 1.157) 2.681 3.522 ( -1.457 0.854 1.617) 2.338 3.555 ( -1.055 -0.443 0.476) 1.239 3.557 ( -0.570 -0.206 -0.724) 0.944 3.585 ( 0.274 3.313 1.709) 3.738 3.599 ( 0.530 0.332 0.093) 0.632 3.620 ( 0.942 -0.273 -0.501) 1.102 3.660 ( -0.023 -1.476 0.888) 1.723 3.705 ( 2.352 2.004 0.188) 3.096 3.717 ( 1.506 -0.311 0.102) 1.541 3.743 ( -0.165 0.203 1.127) 1.157 3.746 ( -1.148 0.194 -2.464) 2.725 3.780 ( 0.516 0.017 0.107) 0.527 3.783 ( -0.358 -1.317 0.001) 1.365 3.819 ( -0.745 0.590 -0.683) 1.170 3.845 ( 0.218 0.023 -0.336) 0.401 3.863 ( -0.197 0.896 0.299) 0.965 3.873 ( -1.040 -0.714 -0.406) 1.325 3.907 ( -2.924 -1.291 -1.667) 3.605 3.931 ( -3.169 -1.446 -2.291) 4.169 3.938 ( -0.139 1.395 1.418) 1.994 3.986 ( -0.320 -2.254 0.285) 2.294 4.024 ( -0.966 2.819 -0.723) 3.066 4.065 ( -1.025 1.021 -0.236) 1.466 4.126 ( 0.380 0.558 1.301) 1.466 4.146 ( 0.057 0.541 0.009) 0.544 4.175 ( 1.374 -0.210 1.257) 1.874 4.213 ( 0.025 -3.518 0.952) 3.644 4.229 ( -0.809 1.907 1.497) 2.556 4.271 ( 0.777 -1.603 1.133) 2.111 4.282 ( 1.134 -0.004 0.141) 1.143 4.302 ( 1.189 -1.703 0.209) 2.087 4.336 ( -0.029 0.859 -0.109) 0.867 4.381 ( -1.036 -2.280 -0.582) 2.571 4.421 ( -0.597 3.572 0.498) 3.655 4.446 ( -0.178 -0.012 1.072) 1.086 4.482 ( -0.134 -0.656 1.884) 2.000 4.529 ( 1.256 2.515 -0.193) 2.818 4.536 ( 1.075 -3.086 1.161) 3.468 4.572 ( 0.099 -2.025 0.324) 2.053 4.631 ( 1.989 2.159 1.658) 3.371 4.648 ( 1.299 -0.535 -0.351) 1.449 4.673 ( -0.414 -0.525 2.604) 2.689 4.693 ( -0.203 -0.356 1.562) 1.615 4.769 ( 0.354 1.699 -3.138) 3.586 4.819 ( 0.378 -1.914 -0.821) 2.117 4.851 ( 3.139 -0.259 0.072) 3.151 4.859 ( 3.370 -0.505 0.462) 3.439 4.904 ( -0.223 2.246 0.965) 2.455 4.946 ( -0.315 -2.170 0.627) 2.280 5.062 ( 4.246 5.937 2.100) 7.595 5.077 ( 1.082 2.725 0.730) 3.022 5.248 ( -0.571 1.822 -0.615) 2.006 5.312 ( 2.033 -2.326 -1.708) 3.530 5.373 ( 2.825 1.321 0.490) 3.157 5.419 ( 4.132 -1.703 -1.026) 4.586 5.632 ( -0.286 0.042 -0.002) 0.289 5.638 ( -0.549 -0.424 0.047) 0.695 5.705 ( -0.752 1.219 -0.924) 1.704 5.722 ( -0.813 -0.569 -0.412) 1.074 5.774 ( 0.742 0.734 0.008) 1.044 5.783 ( 0.746 -0.222 -0.871) 1.169 5.794 ( 0.618 0.937 -0.523) 1.238 5.808 ( 0.163 0.491 0.027) 0.518 5.825 ( -1.719 0.842 0.203) 1.925 5.849 ( -0.911 -0.222 -0.095) 0.943 5.887 ( 0.086 0.552 0.358) 0.663 5.949 ( -0.202 -5.266 0.276) 5.277 6.271 ( -1.553 0.558 -1.028) 1.944 6.291 ( -2.258 -1.174 -1.394) 2.902 6.299 ( -1.435 0.097 -0.776) 1.635 6.311 ( -0.480 -0.677 0.532) 0.986 6.634 ( -0.588 0.252 0.022) 0.640 6.639 ( -0.645 -0.108 0.060) 0.656 6.658 ( -0.042 0.388 0.092) 0.401 6.668 ( -0.503 -0.497 -0.148) 0.723 6.684 ( -1.137 0.404 0.064) 1.208 6.688 ( -1.130 0.282 -0.523) 1.276 6.693 ( -0.360 -0.044 0.198) 0.413 6.704 ( -1.074 -0.833 0.059) 1.360 7.455 ( 0.091 0.039 0.029) 0.103 7.456 ( 0.064 -0.064 -0.012) 0.091 7.458 ( 0.073 0.023 -0.004) 0.077 7.459 ( 0.061 -0.011 -0.001) 0.062 10.879 ( 1.474 3.090 -1.802) 3.869 10.950 ( 2.761 -3.381 -0.625) 4.409 11.022 ( 4.201 4.701 -1.390) 6.456 11.079 ( 4.506 -1.167 -0.243) 4.661 11.326 ( -1.406 1.305 0.715) 2.048 11.359 ( -1.093 -1.825 0.835) 2.286 11.456 ( 0.594 1.481 -0.294) 1.622 11.471 ( 0.770 -0.121 -0.707) 1.052 12.910 ( -0.054 2.718 0.169) 2.724 12.970 ( 2.138 -2.397 1.189) 3.425 12.990 ( 0.339 0.433 -0.025) 0.551 13.010 ( 0.699 -1.379 -0.524) 1.633 13.122 ( -0.824 -1.188 3.818) 4.083 13.126 ( -2.081 -1.340 1.111) 2.714 13.192 ( -2.006 2.373 -1.622) 3.505 13.243 ( -2.756 1.393 0.488) 3.127 13.258 ( -4.125 -2.215 -0.756) 4.743 13.292 ( -3.552 -2.331 0.821) 4.328 13.415 ( -0.279 1.593 -4.036) 4.348 13.440 ( -1.073 -0.519 -4.130) 4.298 13.655 ( -0.611 1.900 2.596) 3.275 13.690 ( 2.240 -1.612 4.013) 4.870 13.714 ( 0.315 1.744 -1.660) 2.428 13.749 ( 1.476 -1.523 -1.308) 2.492 ======================= Grid point 42 (23/30) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( -0.736 0.000 -4.033) 4.100 0.536 ( 0.736 0.000 4.033) 4.100 0.694 ( 2.908 0.000 -8.468) 8.954 0.694 ( -2.908 0.000 8.468) 8.954 0.869 ( -3.257 0.000 -1.942) 3.792 0.869 ( 3.257 0.000 1.942) 3.792 0.926 ( 4.617 0.000 -8.528) 9.698 0.926 ( -4.617 0.000 8.528) 9.698 0.986 ( 3.568 0.000 -2.724) 4.489 0.986 ( -3.568 0.000 2.724) 4.489 1.007 ( 4.652 0.000 -8.841) 9.990 1.007 ( -4.652 0.000 8.841) 9.990 1.204 ( -0.566 0.000 -1.198) 1.325 1.204 ( 0.566 0.000 1.198) 1.325 1.219 ( 0.642 0.000 -1.365) 1.508 1.219 ( -0.642 0.000 1.365) 1.508 1.330 ( -2.985 0.000 -4.759) 5.618 1.330 ( 2.985 0.000 4.759) 5.618 1.393 ( -2.336 0.000 -0.372) 2.366 1.393 ( 2.336 0.000 0.372) 2.366 1.437 ( 1.967 0.000 -0.864) 2.148 1.437 ( -1.967 0.000 0.864) 2.148 1.459 ( -3.333 0.000 -0.308) 3.347 1.459 ( 3.333 0.000 0.308) 3.347 1.540 ( -1.699 0.000 -1.761) 2.447 1.540 ( 1.699 0.000 1.761) 2.447 1.648 ( -1.854 0.000 0.307) 1.879 1.648 ( 1.854 0.000 -0.307) 1.879 1.694 ( -5.316 0.000 -3.164) 6.186 1.694 ( 5.316 0.000 3.164) 6.186 1.712 ( -3.291 0.000 -0.257) 3.301 1.712 ( 3.291 0.000 0.257) 3.301 1.753 ( -1.459 0.000 -4.412) 4.647 1.753 ( 1.459 0.000 4.412) 4.647 1.790 ( 0.575 0.000 -0.390) 0.695 1.790 ( -0.575 0.000 0.390) 0.695 2.010 ( 1.673 0.000 -2.850) 3.305 2.010 ( -1.673 0.000 2.850) 3.305 2.015 ( 2.015 0.000 -3.220) 3.798 2.015 ( -2.015 0.000 3.220) 3.798 2.133 ( -4.359 0.000 1.318) 4.554 2.133 ( 4.359 0.000 -1.318) 4.554 2.167 ( 1.481 0.000 -2.402) 2.822 2.167 ( -1.481 0.000 2.402) 2.822 2.218 ( -2.439 0.000 -3.045) 3.902 2.218 ( 2.439 0.000 3.045) 3.902 2.288 ( -2.037 0.000 -2.602) 3.304 2.288 ( 2.037 0.000 2.602) 3.304 2.311 ( -1.003 0.000 -0.958) 1.387 2.311 ( 1.003 0.000 0.958) 1.387 2.424 ( -1.420 0.000 -1.306) 1.929 2.424 ( 1.420 0.000 1.306) 1.929 2.519 ( -0.710 0.000 -0.733) 1.021 2.519 ( 0.710 0.000 0.733) 1.021 2.620 ( 0.664 0.000 -0.269) 0.717 2.620 ( -0.664 0.000 0.269) 0.717 2.723 ( -0.353 0.000 -2.510) 2.535 2.723 ( 0.353 0.000 2.510) 2.535 2.754 ( 1.164 0.000 -6.241) 6.348 2.754 ( -1.164 0.000 6.241) 6.348 2.806 ( 2.038 0.000 -2.766) 3.436 2.806 ( -2.038 0.000 2.766) 3.436 2.879 ( 1.933 0.000 -1.153) 2.251 2.879 ( -1.933 0.000 1.153) 2.251 3.003 ( -2.077 0.000 -0.391) 2.114 3.003 ( 2.077 0.000 0.391) 2.114 3.029 ( -1.159 0.000 -1.135) 1.622 3.029 ( 1.159 0.000 1.135) 1.622 3.056 ( -0.076 0.000 0.006) 0.076 3.056 ( 0.076 0.000 -0.006) 0.076 3.097 ( -2.018 0.000 -0.603) 2.106 3.097 ( 2.018 0.000 0.603) 2.106 3.127 ( -0.756 0.000 -0.617) 0.976 3.127 ( 0.756 0.000 0.617) 0.976 3.224 ( -1.483 0.000 -1.175) 1.892 3.224 ( 1.483 0.000 1.175) 1.892 3.267 ( 1.810 0.000 -1.301) 2.229 3.267 ( -1.810 0.000 1.301) 2.229 3.369 ( -4.098 0.000 -2.547) 4.825 3.369 ( 4.098 0.000 2.547) 4.825 3.373 ( 0.380 0.000 -2.290) 2.321 3.373 ( -0.380 0.000 2.290) 2.321 3.452 ( -2.207 0.000 -0.474) 2.257 3.452 ( 2.207 0.000 0.474) 2.257 3.489 ( -1.002 0.000 0.222) 1.026 3.489 ( 1.002 0.000 -0.222) 1.026 3.513 ( 1.365 0.000 -1.171) 1.798 3.513 ( -1.365 0.000 1.171) 1.798 3.565 ( 1.806 0.000 -1.229) 2.184 3.565 ( -1.806 0.000 1.229) 2.184 3.626 ( 1.654 0.000 -0.803) 1.838 3.626 ( -1.654 0.000 0.803) 1.838 3.686 ( 0.470 0.000 -0.206) 0.513 3.686 ( -0.470 0.000 0.206) 0.513 3.762 ( -1.707 0.000 -1.705) 2.413 3.762 ( 1.707 0.000 1.705) 2.413 3.771 ( 0.074 0.000 -0.358) 0.365 3.771 ( -0.074 0.000 0.358) 0.365 3.815 ( 0.750 0.000 -1.476) 1.656 3.815 ( -0.750 0.000 1.476) 1.656 3.892 ( -2.697 0.000 -0.353) 2.720 3.892 ( 2.697 0.000 0.353) 2.720 3.921 ( 0.046 0.000 -0.465) 0.467 3.921 ( -0.046 0.000 0.465) 0.467 3.955 ( 1.237 0.000 -0.770) 1.457 3.955 ( -1.237 0.000 0.770) 1.457 3.994 ( -0.839 0.000 -1.333) 1.575 3.994 ( 0.839 0.000 1.333) 1.575 4.115 ( -0.235 0.000 -0.543) 0.591 4.115 ( 0.235 0.000 0.543) 0.591 4.264 ( 0.160 0.000 -0.223) 0.275 4.264 ( -0.160 0.000 0.223) 0.275 4.273 ( 1.912 0.000 -1.823) 2.642 4.273 ( -1.912 0.000 1.823) 2.642 4.336 ( -0.117 0.000 -2.035) 2.038 4.336 ( 0.117 0.000 2.035) 2.038 4.383 ( -1.306 0.000 -1.889) 2.296 4.383 ( 1.306 0.000 1.889) 2.296 4.448 ( -3.092 0.000 -2.332) 3.873 4.448 ( 3.092 0.000 2.332) 3.873 4.491 ( -1.246 0.000 -1.699) 2.107 4.491 ( 1.246 0.000 1.699) 2.107 4.597 ( 0.501 0.000 -2.588) 2.636 4.597 ( -0.501 0.000 2.588) 2.636 4.641 ( 0.045 0.000 -1.838) 1.839 4.641 ( -0.045 0.000 1.838) 1.839 4.683 ( -2.402 0.000 -0.055) 2.403 4.683 ( 2.402 0.000 0.055) 2.403 4.799 ( -0.270 0.000 -1.481) 1.506 4.799 ( 0.270 0.000 1.481) 1.506 4.873 ( -1.211 0.000 0.320) 1.252 4.873 ( 1.211 0.000 -0.320) 1.252 4.955 ( -2.508 0.000 -1.018) 2.706 4.955 ( 2.508 0.000 1.018) 2.706 5.076 ( -0.880 0.000 -2.142) 2.315 5.076 ( 0.880 0.000 2.142) 2.315 5.257 ( -2.267 0.000 -1.866) 2.937 5.257 ( 2.267 0.000 1.866) 2.937 5.439 ( -0.227 0.000 -1.155) 1.177 5.439 ( 0.227 0.000 1.155) 1.177 5.647 ( -0.382 0.000 -0.797) 0.884 5.647 ( 0.382 0.000 0.797) 0.884 5.658 ( -2.167 0.000 0.104) 2.169 5.658 ( 2.167 0.000 -0.104) 2.169 5.782 ( 1.311 0.000 -0.821) 1.547 5.782 ( -1.311 0.000 0.821) 1.547 5.800 ( -0.314 0.000 -1.185) 1.226 5.800 ( 0.314 0.000 1.185) 1.226 5.810 ( -1.514 0.000 -0.966) 1.796 5.810 ( 1.514 0.000 0.966) 1.796 5.911 ( -2.014 0.000 -0.715) 2.137 5.911 ( 2.014 0.000 0.715) 2.137 6.270 ( -1.417 0.000 -0.257) 1.440 6.270 ( 1.417 0.000 0.257) 1.440 6.305 ( -2.630 0.000 -0.120) 2.633 6.305 ( 2.630 0.000 0.120) 2.633 6.634 ( 0.126 0.000 -0.122) 0.175 6.634 ( -0.126 0.000 0.122) 0.175 6.647 ( -0.189 0.000 -0.035) 0.193 6.647 ( 0.189 0.000 0.035) 0.193 6.680 ( -0.136 0.000 -0.086) 0.161 6.680 ( 0.136 0.000 0.086) 0.161 6.700 ( -0.282 0.000 -0.244) 0.373 6.700 ( 0.282 0.000 0.244) 0.373 7.457 ( -0.005 0.000 -0.013) 0.014 7.457 ( 0.005 0.000 0.013) 0.014 7.459 ( 0.009 0.000 -0.028) 0.029 7.459 ( -0.009 0.000 0.028) 0.029 10.892 ( -3.819 0.000 -0.995) 3.946 10.892 ( 3.819 0.000 0.995) 3.946 11.102 ( -4.407 0.000 0.452) 4.430 11.102 ( 4.407 0.000 -0.452) 4.430 11.380 ( -1.365 0.000 -2.935) 3.237 11.380 ( 1.365 0.000 2.935) 3.237 11.434 ( 0.268 0.000 -2.728) 2.741 11.434 ( -0.268 0.000 2.728) 2.741 12.908 ( -1.621 0.000 -2.223) 2.751 12.908 ( 1.621 0.000 2.223) 2.751 13.055 ( -2.658 0.000 -1.064) 2.863 13.055 ( 2.658 0.000 1.064) 2.863 13.100 ( -0.784 0.000 -3.103) 3.201 13.100 ( 0.784 0.000 3.103) 3.201 13.218 ( 1.895 0.000 -2.306) 2.985 13.218 ( -1.895 0.000 2.306) 2.985 13.256 ( 2.461 0.000 -3.575) 4.340 13.256 ( -2.461 0.000 3.575) 4.340 13.337 ( 0.616 0.000 -3.934) 3.982 13.337 ( -0.616 0.000 3.934) 3.982 13.649 ( 1.749 0.000 -2.936) 3.417 13.649 ( -1.749 0.000 2.936) 3.417 13.778 ( 1.351 0.000 -0.697) 1.520 13.778 ( -1.351 0.000 0.697) 1.520 ======================= Grid point 44 (24/30) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 9.043 0.000 -9.456) 13.084 0.630 ( 5.715 0.000 1.771) 5.983 0.738 ( 3.343 0.000 11.099) 11.591 0.758 ( 4.127 0.000 -3.195) 5.219 0.818 ( -1.025 0.000 -1.636) 1.931 0.908 ( 0.813 0.000 5.626) 5.684 0.931 ( 2.141 0.000 0.035) 2.141 0.950 ( 1.310 0.000 3.764) 3.985 0.998 ( 2.456 0.000 -2.525) 3.523 1.017 ( 0.950 0.000 2.160) 2.360 1.056 ( 6.530 0.000 3.188) 7.266 1.125 ( 5.552 0.000 -10.495) 11.873 1.163 ( -2.007 0.000 -2.485) 3.194 1.192 ( 0.084 0.000 -0.112) 0.140 1.229 ( 2.789 0.000 -7.000) 7.535 1.255 ( 2.156 0.000 3.095) 3.772 1.303 ( 0.264 0.000 -0.813) 0.854 1.339 ( -3.408 0.000 -0.961) 3.541 1.363 ( 1.076 0.000 5.108) 5.220 1.393 ( -1.201 0.000 1.522) 1.938 1.417 ( 1.519 0.000 -0.680) 1.664 1.461 ( 1.504 0.000 -0.902) 1.753 1.495 ( 4.005 0.000 1.886) 4.427 1.497 ( -0.186 0.000 1.561) 1.572 1.539 ( -1.371 0.000 3.041) 3.336 1.559 ( -2.023 0.000 -2.013) 2.854 1.571 ( -0.378 0.000 -0.617) 0.723 1.588 ( -2.545 0.000 0.971) 2.724 1.643 ( 1.507 0.000 2.053) 2.546 1.696 ( 0.760 0.000 -1.956) 2.099 1.704 ( -0.261 0.000 -2.237) 2.252 1.740 ( 0.073 0.000 -3.860) 3.861 1.813 ( 1.492 0.000 -0.947) 1.767 1.813 ( 3.543 0.000 1.599) 3.887 1.858 ( -0.494 0.000 1.233) 1.328 1.872 ( 4.352 0.000 0.844) 4.433 1.955 ( -4.262 0.000 -1.626) 4.562 1.989 ( -1.695 0.000 0.409) 1.744 1.993 ( 4.256 0.000 1.549) 4.529 2.026 ( -1.818 0.000 4.667) 5.008 2.077 ( -1.386 0.000 -1.387) 1.961 2.126 ( -4.490 0.000 -3.629) 5.774 2.162 ( -1.690 0.000 -3.919) 4.268 2.174 ( 3.796 0.000 -1.924) 4.255 2.238 ( 3.774 0.000 4.400) 5.797 2.275 ( 1.939 0.000 3.454) 3.961 2.279 ( 1.639 0.000 0.342) 1.675 2.283 ( -1.365 0.000 -0.427) 1.430 2.323 ( 0.473 0.000 -0.210) 0.518 2.353 ( 2.720 0.000 5.351) 6.003 2.393 ( -0.700 0.000 -2.064) 2.179 2.446 ( -0.080 0.000 1.425) 1.427 2.483 ( -2.339 0.000 1.259) 2.657 2.512 ( -1.366 0.000 0.697) 1.534 2.579 ( -3.046 0.000 -1.274) 3.302 2.609 ( -1.563 0.000 -1.180) 1.958 2.660 ( -4.324 0.000 -4.436) 6.195 2.695 ( -3.467 0.000 2.522) 4.287 2.712 ( -3.259 0.000 2.376) 4.033 2.722 ( -2.065 0.000 -5.522) 5.895 2.762 ( -3.536 0.000 2.868) 4.553 2.835 ( 1.387 0.000 -1.998) 2.432 2.857 ( -1.963 0.000 3.765) 4.246 2.895 ( -1.255 0.000 -1.159) 1.708 2.968 ( -2.840 0.000 -0.251) 2.851 2.975 ( -4.059 0.000 -0.705) 4.120 2.985 ( 0.335 0.000 1.401) 1.441 3.004 ( -1.295 0.000 0.947) 1.604 3.074 ( 0.840 0.000 -1.293) 1.542 3.086 ( -0.194 0.000 -1.355) 1.369 3.107 ( 0.337 0.000 1.703) 1.736 3.116 ( 0.979 0.000 1.222) 1.566 3.139 ( 3.266 0.000 -1.971) 3.815 3.202 ( 4.345 0.000 1.097) 4.482 3.205 ( 0.531 0.000 -0.308) 0.614 3.260 ( 1.706 0.000 0.862) 1.911 3.302 ( 0.139 0.000 -2.481) 2.485 3.302 ( 4.016 0.000 1.762) 4.385 3.330 ( 2.535 0.000 -1.563) 2.978 3.366 ( -0.297 0.000 0.914) 0.961 3.377 ( 1.258 0.000 -1.632) 2.060 3.409 ( -1.289 0.000 -1.504) 1.981 3.432 ( 0.114 0.000 -1.411) 1.416 3.453 ( -0.222 0.000 -0.765) 0.797 3.492 ( 0.544 0.000 0.926) 1.074 3.519 ( 1.254 0.000 4.907) 5.064 3.528 ( 0.350 0.000 -0.899) 0.965 3.538 ( 0.032 0.000 1.767) 1.767 3.547 ( 2.723 0.000 0.936) 2.880 3.564 ( -1.748 0.000 1.299) 2.178 3.615 ( 0.678 0.000 -0.536) 0.864 3.644 ( -0.538 0.000 0.111) 0.550 3.671 ( -0.965 0.000 1.153) 1.503 3.690 ( -0.444 0.000 1.800) 1.854 3.723 ( -1.540 0.000 -1.276) 2.000 3.735 ( -2.448 0.000 2.929) 3.818 3.782 ( 0.851 0.000 2.347) 2.496 3.806 ( 0.797 0.000 0.766) 1.105 3.819 ( 0.317 0.000 -3.460) 3.475 3.832 ( 2.270 0.000 0.099) 2.272 3.884 ( 2.543 0.000 1.248) 2.833 3.906 ( -0.253 0.000 -3.857) 3.865 3.917 ( -0.021 0.000 -2.395) 2.395 3.937 ( 1.733 0.000 -0.908) 1.957 3.939 ( -1.119 0.000 1.874) 2.183 3.983 ( 1.500 0.000 0.036) 1.500 3.997 ( 1.220 0.000 0.575) 1.348 4.013 ( 0.692 0.000 1.609) 1.752 4.135 ( 0.584 0.000 -0.602) 0.839 4.135 ( 1.803 0.000 -0.642) 1.914 4.230 ( -0.857 0.000 -0.302) 0.909 4.231 ( -1.815 0.000 -2.043) 2.733 4.277 ( -0.111 0.000 1.129) 1.134 4.308 ( 0.934 0.000 -0.984) 1.357 4.318 ( -0.439 0.000 -0.889) 0.991 4.321 ( -1.821 0.000 0.861) 2.015 4.369 ( 0.641 0.000 -1.958) 2.061 4.373 ( -2.798 0.000 -3.531) 4.505 4.405 ( -0.615 0.000 -0.012) 0.616 4.463 ( -0.589 0.000 -0.087) 0.596 4.493 ( 0.334 0.000 0.451) 0.561 4.510 ( 0.619 0.000 0.545) 0.825 4.576 ( -2.573 0.000 -0.262) 2.586 4.600 ( -0.174 0.000 3.510) 3.514 4.621 ( -2.146 0.000 -1.563) 2.655 4.644 ( -0.550 0.000 -1.064) 1.197 4.651 ( 0.596 0.000 3.014) 3.073 4.713 ( 0.263 0.000 0.346) 0.435 4.796 ( -1.639 0.000 2.997) 3.416 4.797 ( -0.083 0.000 -0.339) 0.349 4.857 ( 0.081 0.000 -0.278) 0.289 4.883 ( -0.518 0.000 -1.941) 2.009 4.903 ( -2.350 0.000 -0.184) 2.357 4.998 ( -0.243 0.000 -2.182) 2.195 5.009 ( -3.935 0.000 -1.220) 4.120 5.015 ( -3.153 0.000 -0.657) 3.220 5.235 ( 0.726 0.000 -0.578) 0.928 5.279 ( -0.007 0.000 1.248) 1.248 5.412 ( -1.995 0.000 -1.264) 2.362 5.426 ( -1.645 0.000 0.630) 1.761 5.639 ( 0.143 0.000 -0.555) 0.573 5.655 ( 0.651 0.000 -1.090) 1.270 5.662 ( 0.686 0.000 1.036) 1.242 5.713 ( 1.905 0.000 1.124) 2.212 5.769 ( -0.257 0.000 0.688) 0.734 5.776 ( -1.895 0.000 -0.060) 1.896 5.779 ( -0.596 0.000 -0.778) 0.980 5.809 ( 0.647 0.000 1.026) 1.213 5.814 ( 1.405 0.000 -1.245) 1.877 5.840 ( 0.916 0.000 0.369) 0.987 5.886 ( -0.873 0.000 0.477) 0.995 5.962 ( 0.737 0.000 3.548) 3.624 6.258 ( 0.319 0.000 0.042) 0.321 6.272 ( 0.561 0.000 0.128) 0.576 6.302 ( 1.457 0.000 -0.446) 1.523 6.336 ( 0.650 0.000 -1.317) 1.468 6.636 ( 0.179 0.000 -0.383) 0.423 6.639 ( 0.585 0.000 -0.143) 0.602 6.658 ( 0.496 0.000 -0.147) 0.518 6.664 ( 1.361 0.000 0.723) 1.541 6.678 ( 0.374 0.000 0.054) 0.378 6.683 ( 0.515 0.000 -0.062) 0.519 6.698 ( 0.247 0.000 -0.323) 0.406 6.712 ( 0.958 0.000 0.186) 0.976 7.456 ( -0.117 0.000 -0.038) 0.123 7.456 ( -0.132 0.000 0.047) 0.140 7.459 ( -0.048 0.000 -0.009) 0.049 7.459 ( -0.027 0.000 -0.002) 0.027 10.819 ( -3.257 0.000 0.694) 3.330 10.957 ( 1.955 0.000 0.306) 1.979 10.992 ( -4.821 0.000 -0.978) 4.919 11.101 ( -3.565 0.000 -1.671) 3.937 11.359 ( 0.251 0.000 -3.505) 3.514 11.410 ( 0.492 0.000 1.725) 1.794 11.435 ( 0.482 0.000 -3.095) 3.133 11.437 ( -0.351 0.000 2.112) 2.141 12.893 ( 0.317 0.000 -1.423) 1.458 12.955 ( 1.349 0.000 1.834) 2.277 12.990 ( -2.722 0.000 2.444) 3.659 13.032 ( -2.346 0.000 -1.245) 2.656 13.124 ( -1.272 0.000 3.651) 3.866 13.148 ( 3.589 0.000 -0.426) 3.615 13.195 ( 0.724 0.000 -0.224) 0.758 13.263 ( 3.558 0.000 -1.320) 3.795 13.273 ( 2.612 0.000 3.965) 4.748 13.289 ( 0.760 0.000 -1.571) 1.745 13.370 ( 2.365 0.000 3.435) 4.171 13.373 ( 3.812 0.000 -3.861) 5.425 13.644 ( 0.549 0.000 3.260) 3.306 13.676 ( 1.488 0.000 -2.174) 2.634 13.740 ( -2.215 0.000 1.373) 2.606 13.765 ( -2.433 0.000 -1.495) 2.855 ======================= Grid point 45 (25/30) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 1.130 0.000 6.494) 6.592 0.741 ( 6.105 0.000 -5.872) 8.470 0.810 ( 0.703 0.000 0.104) 0.711 0.856 ( 5.208 0.000 2.042) 5.594 0.879 ( 9.315 0.000 -9.349) 13.198 0.947 ( 0.748 0.000 2.140) 2.267 0.979 ( 3.818 0.000 1.367) 4.055 1.001 ( 0.813 0.000 -1.100) 1.367 1.039 ( 1.124 0.000 0.416) 1.199 1.065 ( 7.270 0.000 2.928) 7.837 1.113 ( -2.272 0.000 1.223) 2.580 1.167 ( -3.469 0.000 -2.966) 4.564 1.174 ( 1.208 0.000 2.185) 2.497 1.198 ( 4.879 0.000 -0.104) 4.880 1.271 ( 2.634 0.000 0.544) 2.690 1.303 ( -0.699 0.000 -0.636) 0.945 1.304 ( 1.820 0.000 3.119) 3.611 1.330 ( 2.586 0.000 -0.024) 2.586 1.373 ( -3.451 0.000 0.935) 3.576 1.425 ( 1.283 0.000 -0.105) 1.287 1.437 ( 2.685 0.000 -6.602) 7.127 1.467 ( -4.275 0.000 1.933) 4.692 1.494 ( -1.500 0.000 -1.275) 1.968 1.501 ( 0.359 0.000 -2.067) 2.098 1.518 ( 1.686 0.000 2.018) 2.630 1.532 ( -1.303 0.000 2.204) 2.560 1.582 ( 1.598 0.000 0.948) 1.858 1.646 ( 5.513 0.000 -2.997) 6.275 1.649 ( -2.261 0.000 -2.705) 3.526 1.684 ( 1.700 0.000 0.467) 1.763 1.751 ( 3.295 0.000 -1.853) 3.780 1.754 ( 0.782 0.000 -3.092) 3.189 1.793 ( -2.757 0.000 0.145) 2.761 1.853 ( 5.577 0.000 5.835) 8.072 1.867 ( -1.718 0.000 -0.265) 1.739 1.902 ( -2.244 0.000 3.920) 4.517 1.913 ( 4.925 0.000 1.799) 5.244 1.974 ( 0.567 0.000 2.442) 2.507 1.975 ( -3.543 0.000 -5.324) 6.395 1.998 ( -1.487 0.000 -1.994) 2.487 2.070 ( 0.094 0.000 -0.334) 0.347 2.118 ( -0.298 0.000 -2.910) 2.926 2.149 ( 1.836 0.000 -0.911) 2.049 2.224 ( -0.144 0.000 -1.415) 1.422 2.255 ( 0.352 0.000 4.145) 4.160 2.273 ( -1.802 0.000 0.332) 1.832 2.306 ( 0.719 0.000 0.535) 0.896 2.331 ( 3.358 0.000 1.622) 3.729 2.366 ( 2.737 0.000 1.246) 3.007 2.385 ( 1.733 0.000 -1.848) 2.534 2.402 ( -3.014 0.000 0.245) 3.024 2.424 ( 0.733 0.000 1.743) 1.890 2.483 ( -2.406 0.000 0.433) 2.444 2.491 ( 1.027 0.000 2.273) 2.494 2.521 ( -1.877 0.000 -0.038) 1.877 2.549 ( -3.949 0.000 -4.713) 6.149 2.560 ( -1.943 0.000 -2.904) 3.494 2.622 ( -4.791 0.000 1.338) 4.975 2.647 ( -3.971 0.000 -3.154) 5.071 2.657 ( -3.082 0.000 -0.245) 3.092 2.706 ( -1.585 0.000 4.472) 4.745 2.818 ( -2.512 0.000 3.042) 3.945 2.824 ( -2.848 0.000 -1.602) 3.268 2.869 ( -1.924 0.000 0.073) 1.925 2.887 ( -1.302 0.000 1.486) 1.976 2.921 ( -1.644 0.000 1.781) 2.424 2.973 ( -1.552 0.000 -2.656) 3.076 3.008 ( -0.094 0.000 1.855) 1.858 3.073 ( 0.925 0.000 -0.280) 0.966 3.086 ( -0.889 0.000 -2.635) 2.781 3.110 ( 1.646 0.000 -0.158) 1.654 3.173 ( -0.059 0.000 0.140) 0.152 3.191 ( 5.294 0.000 1.365) 5.467 3.225 ( -1.644 0.000 0.280) 1.668 3.237 ( 2.275 0.000 -0.218) 2.285 3.288 ( 0.761 0.000 0.556) 0.942 3.326 ( 2.517 0.000 -1.039) 2.723 3.361 ( 0.999 0.000 0.322) 1.050 3.371 ( -0.676 0.000 -1.973) 2.085 3.384 ( 2.630 0.000 -2.582) 3.686 3.392 ( 0.695 0.000 0.193) 0.721 3.425 ( 2.652 0.000 -0.597) 2.718 3.429 ( 2.654 0.000 1.218) 2.920 3.445 ( -0.307 0.000 -1.226) 1.264 3.485 ( -0.380 0.000 -0.436) 0.579 3.538 ( -0.087 0.000 2.748) 2.749 3.545 ( 0.414 0.000 0.450) 0.611 3.564 ( 0.231 0.000 1.417) 1.435 3.571 ( 2.344 0.000 1.300) 2.680 3.591 ( 0.525 0.000 1.616) 1.699 3.602 ( -3.192 0.000 1.702) 3.618 3.631 ( -0.016 0.000 0.214) 0.214 3.669 ( 0.382 0.000 0.222) 0.442 3.677 ( -1.291 0.000 1.616) 2.069 3.705 ( 0.775 0.000 -2.797) 2.903 3.711 ( -0.671 0.000 3.781) 3.840 3.797 ( -1.512 0.000 -3.676) 3.975 3.805 ( -0.924 0.000 0.950) 1.325 3.810 ( 0.786 0.000 2.394) 2.520 3.862 ( 0.382 0.000 0.501) 0.630 3.886 ( -0.958 0.000 -3.363) 3.496 3.902 ( 0.075 0.000 -2.927) 2.928 3.920 ( -0.484 0.000 -0.433) 0.649 3.956 ( 3.244 0.000 2.720) 4.233 3.968 ( 0.492 0.000 2.356) 2.407 4.019 ( 2.674 0.000 -1.590) 3.111 4.047 ( 2.543 0.000 0.663) 2.628 4.056 ( 4.418 0.000 1.184) 4.573 4.133 ( -0.152 0.000 -0.539) 0.560 4.154 ( 0.214 0.000 -1.415) 1.431 4.200 ( -0.531 0.000 -1.906) 1.979 4.229 ( -0.540 0.000 0.193) 0.574 4.257 ( -1.757 0.000 -0.155) 1.764 4.285 ( -1.732 0.000 -1.654) 2.395 4.297 ( -1.546 0.000 -0.384) 1.593 4.322 ( -0.866 0.000 -2.840) 2.969 4.345 ( 2.187 0.000 -0.371) 2.218 4.382 ( 0.094 0.000 1.369) 1.372 4.395 ( 2.218 0.000 0.013) 2.218 4.473 ( -1.702 0.000 -0.798) 1.880 4.473 ( 1.328 0.000 0.057) 1.330 4.521 ( 0.868 0.000 -0.314) 0.923 4.526 ( -1.577 0.000 -0.013) 1.577 4.575 ( -1.608 0.000 -2.000) 2.566 4.596 ( -1.483 0.000 3.744) 4.027 4.638 ( 0.347 0.000 -0.881) 0.947 4.670 ( -0.939 0.000 1.398) 1.684 4.696 ( -1.629 0.000 0.739) 1.789 4.765 ( -1.858 0.000 3.123) 3.634 4.782 ( -1.276 0.000 -0.857) 1.537 4.822 ( -2.935 0.000 -3.379) 4.476 4.853 ( -0.965 0.000 -1.192) 1.533 4.879 ( -1.393 0.000 0.279) 1.421 4.907 ( -2.858 0.000 -2.606) 3.868 4.969 ( -1.652 0.000 0.984) 1.923 5.011 ( -0.842 0.000 -0.069) 0.845 5.254 ( 1.151 0.000 -0.140) 1.159 5.293 ( 1.102 0.000 0.714) 1.313 5.371 ( -1.340 0.000 -1.229) 1.818 5.392 ( -1.670 0.000 0.302) 1.697 5.642 ( 0.266 0.000 -0.609) 0.664 5.661 ( 0.305 0.000 -0.593) 0.666 5.676 ( 0.458 0.000 0.712) 0.847 5.725 ( -1.475 0.000 0.420) 1.533 5.749 ( 0.440 0.000 0.746) 0.866 5.767 ( -0.135 0.000 -0.169) 0.216 5.768 ( -0.837 0.000 0.131) 0.847 5.815 ( -0.739 0.000 -0.216) 0.770 5.831 ( 0.710 0.000 -1.053) 1.270 5.845 ( -0.226 0.000 0.487) 0.537 5.880 ( 0.123 0.000 0.593) 0.606 5.942 ( -2.485 0.000 1.611) 2.961 6.277 ( 1.140 0.000 0.874) 1.436 6.301 ( 0.904 0.000 1.915) 2.117 6.319 ( 0.435 0.000 -0.748) 0.865 6.333 ( -0.251 0.000 -1.303) 1.327 6.640 ( 0.280 0.000 -0.075) 0.290 6.649 ( 0.275 0.000 -0.215) 0.349 6.658 ( -0.123 0.000 -0.258) 0.286 6.671 ( -0.362 0.000 0.539) 0.650 6.698 ( 1.278 0.000 -0.493) 1.370 6.714 ( 1.730 0.000 0.248) 1.748 6.715 ( 1.473 0.000 0.297) 1.503 6.739 ( 1.370 0.000 0.588) 1.491 7.453 ( -0.101 0.000 -0.052) 0.114 7.453 ( -0.128 0.000 0.075) 0.149 7.457 ( -0.061 0.000 0.030) 0.068 7.458 ( -0.040 0.000 -0.042) 0.058 10.780 ( -1.062 0.000 3.042) 3.222 10.928 ( -1.893 0.000 1.096) 2.187 10.951 ( -2.277 0.000 -4.210) 4.787 11.009 ( -4.207 0.000 -0.256) 4.215 11.367 ( 1.320 0.000 -1.799) 2.232 11.409 ( -0.855 0.000 1.291) 1.548 11.423 ( -0.707 0.000 -2.762) 2.851 11.431 ( -0.833 0.000 1.483) 1.701 12.892 ( -0.391 0.000 -0.262) 0.471 12.940 ( -2.635 0.000 0.259) 2.648 12.958 ( -2.016 0.000 2.679) 3.353 12.987 ( -1.851 0.000 -1.474) 2.366 13.125 ( 1.426 0.000 4.197) 4.433 13.211 ( 2.786 0.000 -2.142) 3.515 13.229 ( 2.035 0.000 -0.505) 2.097 13.284 ( -0.521 0.000 0.205) 0.559 13.344 ( 4.292 0.000 -0.985) 4.404 13.355 ( 4.053 0.000 2.650) 4.842 13.421 ( 1.195 0.000 2.819) 3.062 13.437 ( 3.343 0.000 -3.225) 4.646 13.684 ( -0.424 0.000 -0.886) 0.983 13.687 ( 2.395 0.000 1.439) 2.795 13.701 ( -2.259 0.000 -2.495) 3.366 13.725 ( 0.799 0.000 1.089) 1.350 ======================= Grid point 46 (26/30) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 4.201 0.000 2.142) 4.716 0.827 ( 1.706 0.000 -0.048) 1.706 0.854 ( 3.629 0.000 1.651) 3.986 0.888 ( -0.092 0.000 -0.094) 0.131 0.962 ( -1.423 0.000 0.341) 1.463 0.982 ( -1.522 0.000 -5.354) 5.566 1.029 ( -1.802 0.000 2.469) 3.056 1.052 ( 8.139 0.000 -4.649) 9.373 1.068 ( -0.760 0.000 0.210) 0.789 1.083 ( 4.430 0.000 -1.821) 4.790 1.145 ( 0.887 0.000 3.677) 3.783 1.170 ( 1.541 0.000 -3.713) 4.020 1.194 ( 1.366 0.000 4.198) 4.414 1.222 ( -2.086 0.000 0.601) 2.171 1.283 ( 0.578 0.000 -2.442) 2.509 1.290 ( -2.849 0.000 -0.911) 2.991 1.311 ( -1.822 0.000 2.087) 2.771 1.339 ( -3.230 0.000 0.667) 3.298 1.380 ( 3.081 0.000 -0.867) 3.200 1.403 ( 0.397 0.000 0.468) 0.613 1.420 ( -2.567 0.000 1.903) 3.196 1.429 ( -0.345 0.000 -3.834) 3.849 1.449 ( 1.797 0.000 -2.063) 2.736 1.467 ( -0.735 0.000 4.170) 4.234 1.548 ( 0.244 0.000 0.050) 0.249 1.553 ( 0.806 0.000 -0.702) 1.069 1.617 ( -0.936 0.000 0.726) 1.184 1.617 ( -0.462 0.000 -3.043) 3.078 1.653 ( 1.644 0.000 1.376) 2.143 1.730 ( -4.658 0.000 1.197) 4.810 1.773 ( 1.103 0.000 -0.976) 1.473 1.779 ( 0.903 0.000 -1.305) 1.587 1.811 ( -1.571 0.000 -1.963) 2.514 1.815 ( 0.243 0.000 0.801) 0.837 1.868 ( 1.061 0.000 1.810) 2.098 1.917 ( 3.643 0.000 -2.341) 4.331 2.009 ( 0.709 0.000 0.378) 0.803 2.023 ( 2.838 0.000 5.436) 6.132 2.042 ( 5.191 0.000 -2.217) 5.644 2.046 ( 3.856 0.000 4.593) 5.997 2.094 ( 7.334 0.000 -3.732) 8.228 2.131 ( -0.902 0.000 1.339) 1.615 2.148 ( 1.832 0.000 -2.236) 2.891 2.203 ( -1.993 0.000 -1.370) 2.419 2.216 ( -0.105 0.000 -0.064) 0.123 2.230 ( -4.515 0.000 4.089) 6.092 2.323 ( -0.455 0.000 0.609) 0.760 2.350 ( -0.843 0.000 0.775) 1.145 2.355 ( -5.356 0.000 -0.095) 5.357 2.376 ( -2.308 0.000 -1.633) 2.828 2.390 ( -0.806 0.000 -3.406) 3.500 2.392 ( 0.021 0.000 -0.218) 0.219 2.430 ( -3.537 0.000 0.465) 3.568 2.437 ( 1.461 0.000 -0.542) 1.559 2.484 ( -3.873 0.000 -3.254) 5.059 2.517 ( -4.901 0.000 0.598) 4.937 2.563 ( 2.148 0.000 -1.736) 2.762 2.569 ( 1.707 0.000 1.218) 2.097 2.616 ( 2.630 0.000 0.059) 2.631 2.641 ( 1.809 0.000 1.509) 2.356 2.687 ( -2.397 0.000 0.811) 2.531 2.722 ( -4.571 0.000 -0.736) 4.630 2.818 ( 1.644 0.000 4.978) 5.242 2.867 ( -0.597 0.000 -2.495) 2.566 2.886 ( 0.759 0.000 -2.101) 2.234 2.903 ( -1.153 0.000 2.117) 2.410 2.955 ( 0.379 0.000 -0.430) 0.573 2.983 ( -2.124 0.000 0.252) 2.139 3.074 ( 0.842 0.000 -1.316) 1.563 3.089 ( -0.321 0.000 1.625) 1.656 3.166 ( 3.475 0.000 1.207) 3.678 3.170 ( 0.428 0.000 0.497) 0.656 3.184 ( -1.778 0.000 1.114) 2.099 3.246 ( -2.199 0.000 -2.323) 3.199 3.289 ( 2.719 0.000 0.654) 2.796 3.300 ( 1.934 0.000 0.198) 1.944 3.338 ( -0.051 0.000 0.706) 0.707 3.354 ( -1.106 0.000 -0.883) 1.416 3.404 ( 2.098 0.000 -3.469) 4.054 3.405 ( 0.331 0.000 1.368) 1.407 3.421 ( 3.254 0.000 -3.179) 4.549 3.437 ( 0.193 0.000 -1.545) 1.557 3.444 ( -0.916 0.000 3.478) 3.596 3.502 ( 2.228 0.000 0.716) 2.340 3.511 ( 2.293 0.000 -0.811) 2.432 3.513 ( -3.357 0.000 1.460) 3.660 3.537 ( -0.703 0.000 0.091) 0.709 3.555 ( -0.614 0.000 1.191) 1.340 3.568 ( 0.588 0.000 -0.397) 0.710 3.593 ( -1.028 0.000 1.403) 1.739 3.594 ( -0.512 0.000 0.709) 0.874 3.601 ( -1.927 0.000 0.841) 2.103 3.666 ( 0.311 0.000 0.484) 0.575 3.686 ( -0.161 0.000 -0.647) 0.667 3.719 ( 1.140 0.000 -1.750) 2.088 3.728 ( 0.370 0.000 1.388) 1.437 3.759 ( 0.253 0.000 -3.409) 3.419 3.781 ( -1.954 0.000 2.422) 3.112 3.832 ( 0.985 0.000 1.319) 1.646 3.856 ( -0.838 0.000 -1.018) 1.319 3.876 ( 0.391 0.000 -0.654) 0.762 3.886 ( -0.553 0.000 -0.606) 0.820 3.931 ( 2.068 0.000 -2.148) 2.982 3.968 ( -1.759 0.000 3.572) 3.981 4.032 ( 3.340 0.000 3.170) 4.605 4.080 ( 0.873 0.000 -0.007) 0.873 4.088 ( 2.883 0.000 -0.871) 3.011 4.125 ( 0.933 0.000 0.023) 0.934 4.133 ( 0.206 0.000 0.306) 0.369 4.144 ( -0.448 0.000 -2.370) 2.412 4.193 ( 0.142 0.000 -1.177) 1.185 4.195 ( -1.449 0.000 0.690) 1.605 4.223 ( -0.955 0.000 -0.989) 1.375 4.237 ( -2.182 0.000 -1.123) 2.454 4.269 ( -0.781 0.000 0.948) 1.228 4.285 ( -1.339 0.000 -2.404) 2.752 4.412 ( 2.607 0.000 1.234) 2.884 4.422 ( 1.966 0.000 1.136) 2.271 4.434 ( 0.645 0.000 0.131) 0.658 4.442 ( -0.686 0.000 -1.170) 1.356 4.506 ( 2.112 0.000 -1.688) 2.704 4.523 ( 1.827 0.000 -0.241) 1.843 4.539 ( -1.027 0.000 1.654) 1.947 4.573 ( 2.202 0.000 -0.230) 2.214 4.585 ( -0.902 0.000 2.112) 2.297 4.610 ( -2.292 0.000 -0.510) 2.349 4.659 ( 1.743 0.000 0.624) 1.851 4.661 ( -1.671 0.000 0.490) 1.741 4.728 ( -3.889 0.000 -0.651) 3.943 4.729 ( -2.682 0.000 -1.704) 3.178 4.794 ( 0.569 0.000 0.894) 1.060 4.819 ( -1.497 0.000 -1.400) 2.050 4.858 ( -0.430 0.000 0.756) 0.870 4.867 ( -1.014 0.000 -0.836) 1.314 4.955 ( -0.067 0.000 1.260) 1.262 4.978 ( -1.806 0.000 -1.047) 2.088 5.281 ( 1.483 0.000 0.248) 1.504 5.304 ( -0.491 0.000 -0.121) 0.505 5.361 ( 0.443 0.000 -1.082) 1.169 5.369 ( -0.798 0.000 0.792) 1.125 5.647 ( 0.537 0.000 0.278) 0.605 5.669 ( -1.240 0.000 -0.549) 1.356 5.672 ( 1.094 0.000 0.426) 1.174 5.701 ( -1.228 0.000 -0.283) 1.260 5.750 ( -0.105 0.000 1.135) 1.140 5.761 ( -0.330 0.000 -1.188) 1.233 5.771 ( 0.837 0.000 1.231) 1.488 5.792 ( -1.000 0.000 -1.006) 1.418 5.837 ( 0.296 0.000 -0.750) 0.807 5.841 ( -0.325 0.000 0.674) 0.748 5.886 ( 0.370 0.000 0.110) 0.386 5.903 ( -1.561 0.000 0.609) 1.676 6.299 ( 0.800 0.000 1.138) 1.391 6.313 ( 0.050 0.000 -0.239) 0.245 6.317 ( -0.270 0.000 0.641) 0.696 6.323 ( -0.285 0.000 -1.234) 1.267 6.646 ( 0.243 0.000 0.126) 0.274 6.649 ( -0.061 0.000 -0.173) 0.184 6.657 ( 0.167 0.000 -0.321) 0.362 6.663 ( -0.494 0.000 0.446) 0.666 6.725 ( 1.532 0.000 -0.758) 1.709 6.738 ( 0.407 0.000 0.191) 0.449 6.743 ( 0.899 0.000 0.613) 1.088 6.753 ( -0.155 0.000 0.244) 0.289 7.452 ( -0.031 0.000 -0.064) 0.071 7.452 ( -0.052 0.000 0.080) 0.096 7.457 ( -0.019 0.000 0.069) 0.072 7.457 ( -0.024 0.000 -0.074) 0.078 10.798 ( 1.557 0.000 4.854) 5.098 10.867 ( -3.577 0.000 -5.548) 6.602 10.917 ( 0.230 0.000 1.873) 1.887 10.947 ( -2.209 0.000 -1.230) 2.529 11.392 ( 1.461 0.000 -0.876) 1.704 11.396 ( -0.592 0.000 1.548) 1.657 11.401 ( -0.486 0.000 -2.111) 2.166 11.415 ( -1.163 0.000 1.047) 1.565 12.881 ( -0.318 0.000 -0.035) 0.320 12.893 ( -1.625 0.000 -0.137) 1.631 12.935 ( -0.602 0.000 2.039) 2.126 12.949 ( -1.286 0.000 -1.647) 2.090 13.185 ( 2.331 0.000 4.351) 4.936 13.224 ( -0.431 0.000 -3.200) 3.229 13.263 ( 1.427 0.000 0.423) 1.489 13.281 ( -0.068 0.000 -0.684) 0.687 13.405 ( 2.172 0.000 -1.222) 2.492 13.422 ( 0.492 0.000 2.587) 2.633 13.440 ( 1.512 0.000 1.216) 1.940 13.467 ( 0.256 0.000 -2.050) 2.066 13.664 ( -0.163 0.000 -2.220) 2.226 13.669 ( -0.784 0.000 0.463) 0.911 13.742 ( 1.919 0.000 0.020) 1.919 13.752 ( 0.740 0.000 0.920) 1.181 ======================= Grid point 50 (27/30) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 0.446 0.387 -7.856) 7.879 0.552 ( -0.446 0.387 7.856) 7.879 0.667 ( -1.338 1.607 -5.739) 6.108 0.667 ( 1.338 1.607 5.739) 6.108 0.755 ( -0.030 -7.303 -3.837) 8.250 0.755 ( 0.030 -7.303 3.837) 8.250 0.847 ( 1.250 -4.140 -3.241) 5.404 0.847 ( -1.250 -4.140 3.241) 5.404 1.072 ( 3.067 4.429 -4.248) 6.861 1.072 ( -3.067 4.429 4.248) 6.861 1.128 ( 1.155 4.336 -2.811) 5.295 1.128 ( -1.155 4.336 2.811) 5.295 1.186 ( -1.364 -0.785 -2.203) 2.707 1.186 ( 1.364 -0.785 2.203) 2.707 1.231 ( -0.542 1.814 -0.575) 1.979 1.231 ( 0.542 1.814 0.575) 1.979 1.351 ( 0.302 2.111 -5.487) 5.887 1.351 ( -0.302 2.111 5.487) 5.887 1.409 ( -1.361 0.653 -1.727) 2.294 1.409 ( 1.361 0.653 1.727) 2.294 1.433 ( 0.477 -0.200 -3.874) 3.908 1.433 ( -0.477 -0.200 3.874) 3.908 1.472 ( 0.125 -0.328 -0.784) 0.859 1.472 ( -0.125 -0.328 0.784) 0.859 1.540 ( -0.979 1.036 -1.911) 2.384 1.540 ( 0.979 1.036 1.911) 2.384 1.611 ( 1.993 -3.273 -1.537) 4.128 1.611 ( -1.993 -3.273 1.537) 4.128 1.697 ( -1.070 0.312 -1.594) 1.945 1.697 ( 1.070 0.312 1.594) 1.945 1.713 ( -1.661 -0.049 0.060) 1.663 1.713 ( 1.661 -0.049 -0.060) 1.663 1.769 ( -2.452 0.759 -1.258) 2.858 1.769 ( 2.452 0.759 1.258) 2.858 1.784 ( -1.106 -0.112 -0.527) 1.230 1.784 ( 1.106 -0.112 0.527) 1.230 1.923 ( -2.165 -4.021 -3.382) 5.682 1.923 ( 2.165 -4.021 3.382) 5.682 2.038 ( -0.579 0.677 -1.984) 2.174 2.038 ( 0.579 0.677 1.984) 2.174 2.117 ( -0.169 -1.252 -0.845) 1.520 2.117 ( 0.169 -1.252 0.845) 1.520 2.155 ( -0.209 -0.853 -0.686) 1.114 2.155 ( 0.209 -0.853 0.686) 1.114 2.249 ( -1.176 1.292 -4.539) 4.864 2.249 ( 1.176 1.292 4.539) 4.864 2.273 ( -0.777 -0.021 -1.898) 2.050 2.273 ( 0.777 -0.021 1.898) 2.050 2.365 ( 0.125 2.562 -0.647) 2.645 2.365 ( -0.125 2.562 0.647) 2.645 2.403 ( -1.180 -0.712 -0.555) 1.485 2.403 ( 1.180 -0.712 0.555) 1.485 2.547 ( 0.044 1.892 -0.856) 2.077 2.547 ( -0.044 1.892 0.856) 2.077 2.603 ( 0.256 -1.786 -0.678) 1.927 2.603 ( -0.256 -1.786 0.678) 1.927 2.735 ( -0.789 0.833 -3.185) 3.386 2.735 ( 0.789 0.833 3.185) 3.386 2.754 ( 0.029 -0.148 -4.958) 4.961 2.754 ( -0.029 -0.148 4.958) 4.961 2.819 ( 0.836 1.356 -1.177) 1.981 2.819 ( -0.836 1.356 1.177) 1.981 2.862 ( 0.795 -1.540 -0.897) 1.951 2.862 ( -0.795 -1.540 0.897) 1.951 2.995 ( -0.641 -0.502 -0.207) 0.840 2.995 ( 0.641 -0.502 0.207) 0.840 3.031 ( -0.474 0.159 -0.452) 0.674 3.031 ( 0.474 0.159 0.452) 0.674 3.060 ( -1.018 0.299 -0.097) 1.065 3.060 ( 1.018 0.299 0.097) 1.065 3.087 ( -1.366 -0.604 -0.231) 1.512 3.087 ( 1.366 -0.604 0.231) 1.512 3.124 ( 0.016 0.029 -0.649) 0.649 3.124 ( -0.016 0.029 0.649) 0.649 3.210 ( -0.758 -1.008 -0.624) 1.407 3.210 ( 0.758 -1.008 0.624) 1.407 3.286 ( 0.290 1.828 -1.162) 2.186 3.286 ( -0.290 1.828 1.162) 2.186 3.335 ( -1.423 -2.517 -1.055) 3.078 3.335 ( 1.423 -2.517 1.055) 3.078 3.395 ( -0.389 1.354 -1.507) 2.063 3.395 ( 0.389 1.354 1.507) 2.063 3.431 ( -1.036 -1.246 -1.492) 2.202 3.431 ( 1.036 -1.246 1.492) 2.202 3.520 ( -0.583 2.587 -0.488) 2.696 3.520 ( 0.583 2.587 0.488) 2.696 3.545 ( 0.485 1.387 -0.928) 1.738 3.545 ( -0.485 1.387 0.928) 1.738 3.566 ( -0.260 -0.511 -1.114) 1.252 3.566 ( 0.260 -0.511 1.114) 1.252 3.607 ( -1.205 -1.084 -0.974) 1.891 3.607 ( 1.205 -1.084 0.974) 1.891 3.707 ( 0.286 1.767 -0.906) 2.006 3.707 ( -0.286 1.767 0.906) 2.006 3.742 ( -0.245 -1.476 -0.133) 1.502 3.742 ( 0.245 -1.476 0.133) 1.502 3.783 ( -0.395 0.548 -0.666) 0.949 3.783 ( 0.395 0.548 0.666) 0.949 3.817 ( 0.486 -0.125 -0.655) 0.825 3.817 ( -0.486 -0.125 0.655) 0.825 3.870 ( -0.838 -1.236 -0.079) 1.495 3.870 ( 0.838 -1.236 0.079) 1.495 3.916 ( -2.062 0.065 -0.655) 2.164 3.916 ( 2.062 0.065 0.655) 2.164 3.957 ( -1.220 -0.110 -1.277) 1.769 3.957 ( 1.220 -0.110 1.277) 1.769 3.999 ( 0.406 0.217 -0.550) 0.717 3.999 ( -0.406 0.217 0.550) 0.717 4.156 ( 0.557 3.138 -0.651) 3.253 4.156 ( -0.557 3.138 0.651) 3.253 4.232 ( 0.302 -1.961 -1.408) 2.433 4.232 ( -0.302 -1.961 1.408) 2.433 4.282 ( -1.337 0.558 -0.286) 1.477 4.282 ( 1.337 0.558 0.286) 1.477 4.329 ( 0.192 -1.506 -1.674) 2.260 4.329 ( -0.192 -1.506 1.674) 2.260 4.373 ( -0.608 -0.562 -0.167) 0.844 4.373 ( 0.608 -0.562 0.167) 0.844 4.431 ( -1.197 -0.237 -1.258) 1.752 4.431 ( 1.197 -0.237 1.258) 1.752 4.507 ( 0.009 1.003 -0.893) 1.343 4.507 ( -0.009 1.003 0.893) 1.343 4.553 ( -0.607 -2.759 -0.624) 2.893 4.553 ( 0.607 -2.759 0.624) 2.893 4.663 ( -0.649 1.315 -0.839) 1.689 4.663 ( 0.649 1.315 0.839) 1.689 4.706 ( 0.011 1.192 -0.936) 1.515 4.706 ( -0.011 1.192 0.936) 1.515 4.744 ( -0.815 -2.454 -1.840) 3.173 4.744 ( 0.815 -2.454 1.840) 3.173 4.903 ( -1.317 1.284 0.007) 1.840 4.903 ( 1.317 1.284 -0.007) 1.840 4.945 ( -2.134 -0.808 -0.283) 2.299 4.945 ( 2.134 -0.808 0.283) 2.299 5.103 ( -1.269 0.966 -0.953) 1.858 5.103 ( 1.269 0.966 0.953) 1.858 5.297 ( -0.329 3.288 -3.217) 4.612 5.297 ( 0.329 3.288 3.217) 4.612 5.416 ( 0.248 -2.010 -2.328) 3.086 5.416 ( -0.248 -2.010 2.328) 3.086 5.641 ( 0.259 -0.141 -0.258) 0.392 5.641 ( -0.259 -0.141 0.258) 0.392 5.673 ( -0.584 0.654 0.142) 0.888 5.673 ( 0.584 0.654 -0.142) 0.888 5.788 ( 0.776 0.272 -0.527) 0.976 5.788 ( -0.776 0.272 0.527) 0.976 5.798 ( 0.418 -0.065 -0.987) 1.074 5.798 ( -0.418 -0.065 0.987) 1.074 5.819 ( -1.174 0.875 -0.743) 1.642 5.819 ( 1.174 0.875 0.743) 1.642 5.893 ( -1.032 -1.303 -0.258) 1.683 5.893 ( 1.032 -1.303 0.258) 1.683 6.276 ( -1.572 0.603 -0.353) 1.720 6.276 ( 1.572 0.603 0.353) 1.720 6.293 ( -2.174 -0.908 -0.350) 2.382 6.293 ( 2.174 -0.908 0.350) 2.382 6.633 ( -0.123 -0.043 -0.065) 0.145 6.633 ( 0.123 -0.043 0.065) 0.145 6.649 ( 0.007 0.113 -0.039) 0.120 6.649 ( -0.007 0.113 0.039) 0.120 6.682 ( -0.084 0.172 -0.010) 0.192 6.682 ( 0.084 0.172 0.010) 0.192 6.697 ( -0.187 -0.236 -0.113) 0.322 6.697 ( 0.187 -0.236 0.113) 0.322 7.457 ( -0.006 -0.024 -0.014) 0.028 7.457 ( 0.006 -0.024 0.014) 0.028 7.459 ( -0.002 0.003 -0.016) 0.016 7.459 ( 0.002 0.003 0.016) 0.016 10.932 ( -2.997 3.007 -1.494) 4.501 10.932 ( 2.997 3.007 1.494) 4.501 11.059 ( -2.559 -3.197 -1.040) 4.225 11.059 ( 2.559 -3.197 1.040) 4.225 11.383 ( -0.593 0.247 -1.051) 1.232 11.383 ( 0.593 0.247 1.051) 1.232 11.451 ( 0.073 0.881 -0.912) 1.270 11.451 ( -0.073 0.881 0.912) 1.270 12.937 ( -1.471 2.486 -1.493) 3.252 12.937 ( 1.471 2.486 1.493) 3.252 13.017 ( -1.248 -3.170 -1.019) 3.556 13.017 ( 1.248 -3.170 1.019) 3.556 13.116 ( 0.872 1.427 -2.348) 2.883 13.116 ( -0.872 1.427 2.348) 2.883 13.188 ( 0.843 -1.910 -1.882) 2.810 13.188 ( -0.843 -1.910 1.882) 2.810 13.278 ( -0.586 1.128 -3.843) 4.048 13.278 ( 0.586 1.128 3.843) 4.048 13.330 ( 0.095 -0.488 -3.018) 3.059 13.330 ( -0.095 -0.488 3.018) 3.059 13.685 ( 1.447 3.125 -2.381) 4.187 13.685 ( -1.447 3.125 2.381) 4.187 13.748 ( 1.108 -2.759 -1.396) 3.284 13.748 ( -1.108 -2.759 1.396) 3.284 ======================= Grid point 52 (28/30) ======================= q-point: ( 0.14 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 4.278 1.013 2.343) 4.981 0.656 ( 7.832 -1.761 -2.748) 8.485 0.712 ( 6.705 3.026 -4.133) 8.437 0.753 ( 3.569 -1.497 4.699) 6.088 0.795 ( 4.839 -2.173 1.293) 5.460 0.822 ( 5.165 -3.394 -0.687) 6.218 0.870 ( 2.383 -4.450 -0.234) 5.053 0.897 ( 3.679 -4.273 -0.702) 5.682 1.037 ( 0.827 5.488 2.403) 6.048 1.096 ( 1.541 1.071 0.347) 1.908 1.104 ( -2.966 3.754 0.900) 4.868 1.136 ( -0.160 0.685 -3.606) 3.674 1.165 ( -2.134 -1.606 0.518) 2.721 1.186 ( -0.976 -3.330 -0.504) 3.507 1.246 ( 2.526 3.883 -1.506) 4.871 1.286 ( 6.413 0.929 -1.663) 6.690 1.319 ( -1.450 3.279 -0.454) 3.614 1.347 ( -0.740 0.939 -1.492) 1.912 1.385 ( 0.053 0.603 4.159) 4.203 1.391 ( -0.353 -0.487 2.648) 2.715 1.416 ( -0.584 2.607 1.022) 2.861 1.453 ( 0.842 -1.570 -1.813) 2.542 1.465 ( 0.177 -0.491 0.490) 0.716 1.525 ( -1.411 0.922 -0.444) 1.743 1.530 ( -1.443 0.083 0.050) 1.446 1.544 ( 2.516 -1.609 -1.480) 3.333 1.600 ( -2.073 -0.005 -2.279) 3.081 1.603 ( 1.879 -1.153 2.211) 3.122 1.658 ( 0.297 0.218 1.319) 1.369 1.668 ( -1.449 -0.486 -1.212) 1.951 1.708 ( 2.858 3.606 -1.421) 4.816 1.758 ( 0.955 -0.362 -4.179) 4.302 1.795 ( 2.103 -0.956 -1.769) 2.910 1.807 ( 2.557 -1.390 0.162) 2.915 1.841 ( 1.175 -0.824 2.067) 2.516 1.864 ( 2.497 -2.580 0.452) 3.619 1.931 ( -1.647 1.977 2.819) 3.817 1.966 ( -0.080 -0.800 3.916) 3.998 2.023 ( 0.427 0.508 -0.023) 0.664 2.030 ( -1.175 -1.018 1.562) 2.204 2.073 ( 1.667 1.787 1.223) 2.733 2.116 ( 0.094 -2.175 -1.065) 2.424 2.132 ( -1.542 -0.922 -0.403) 1.842 2.179 ( 1.143 -3.917 0.044) 4.081 2.199 ( -0.939 2.092 -4.667) 5.199 2.238 ( -0.274 -1.966 -2.142) 2.920 2.298 ( 1.487 1.038 2.697) 3.250 2.311 ( 1.010 0.293 2.528) 2.739 2.357 ( 1.012 3.243 1.199) 3.603 2.385 ( -0.222 0.778 0.534) 0.970 2.387 ( 1.463 0.483 -0.061) 1.542 2.421 ( -0.391 -1.727 0.591) 1.867 2.519 ( -2.584 1.641 0.906) 3.193 2.523 ( -2.185 1.946 0.209) 2.933 2.570 ( -2.525 -1.248 -1.142) 3.039 2.585 ( -1.823 -2.012 -1.167) 2.955 2.671 ( -3.626 1.320 -2.927) 4.844 2.703 ( -2.948 -1.673 -3.205) 4.665 2.720 ( -3.349 1.898 2.715) 4.710 2.737 ( -3.036 0.979 2.074) 3.805 2.768 ( -3.500 1.262 0.428) 3.745 2.820 ( -2.676 -2.797 1.286) 4.079 2.846 ( 0.340 0.929 -0.377) 1.058 2.877 ( -0.432 -1.624 0.301) 1.707 2.963 ( -2.827 0.147 -0.253) 2.842 2.976 ( -2.013 -0.842 -0.345) 2.209 2.997 ( -0.496 1.351 0.961) 1.731 3.008 ( -0.369 0.242 1.003) 1.096 3.070 ( 0.174 0.026 -1.126) 1.139 3.082 ( 0.733 -0.784 -0.588) 1.224 3.108 ( -0.696 0.889 0.255) 1.158 3.127 ( 0.620 -0.121 -0.288) 0.695 3.136 ( 3.437 0.383 -0.817) 3.554 3.169 ( 3.391 -2.541 -0.311) 4.249 3.211 ( 1.577 0.963 1.227) 2.218 3.238 ( 1.810 -1.426 1.543) 2.773 3.308 ( 3.160 0.682 0.430) 3.261 3.318 ( 1.241 0.114 -0.997) 1.596 3.337 ( 2.334 0.441 -1.203) 2.662 3.355 ( 1.234 -1.327 -1.053) 2.096 3.384 ( 0.272 1.262 -0.509) 1.387 3.402 ( 0.043 -0.583 -0.634) 0.862 3.422 ( -0.539 0.223 -2.001) 2.084 3.441 ( -0.575 -1.001 -2.416) 2.678 3.509 ( 0.311 1.004 1.762) 2.052 3.521 ( -0.499 -0.523 2.763) 2.856 3.525 ( 0.187 0.861 1.938) 2.129 3.540 ( -0.199 -0.257 1.164) 1.209 3.563 ( 0.407 0.597 1.943) 2.073 3.590 ( 0.797 -0.637 1.306) 1.658 3.598 ( -0.110 1.620 -0.113) 1.628 3.636 ( -0.037 -1.042 1.523) 1.846 3.700 ( -1.243 1.836 0.768) 2.346 3.712 ( 0.295 2.183 1.173) 2.496 3.717 ( -1.652 -0.123 0.261) 1.677 3.765 ( 0.096 -0.386 1.507) 1.559 3.771 ( 0.055 0.924 -0.312) 0.977 3.803 ( 0.783 -0.652 0.179) 1.035 3.828 ( 0.828 0.706 -1.850) 2.146 3.830 ( 1.113 0.216 0.313) 1.176 3.862 ( -0.090 -1.799 -0.950) 2.037 3.886 ( 1.413 -2.224 -0.022) 2.635 3.899 ( 1.092 -0.005 -0.785) 1.345 3.916 ( 0.101 -1.226 -0.447) 1.309 3.953 ( 0.469 1.476 -0.213) 1.563 3.980 ( 0.127 0.461 -0.361) 0.599 4.016 ( 1.769 0.894 0.494) 2.043 4.045 ( 3.380 -0.011 1.121) 3.561 4.139 ( -1.035 1.970 -0.767) 2.354 4.166 ( 0.555 2.397 -1.174) 2.726 4.202 ( -1.223 -1.910 0.320) 2.291 4.240 ( -1.130 -2.655 -1.021) 3.060 4.256 ( -0.127 1.183 -1.585) 1.982 4.292 ( -0.254 -1.271 -1.575) 2.040 4.296 ( -2.715 -0.670 -0.731) 2.890 4.322 ( -0.768 -1.552 -1.691) 2.420 4.351 ( -0.202 0.343 -1.717) 1.763 4.376 ( 0.747 -0.877 -0.090) 1.156 4.428 ( -0.010 1.951 0.160) 1.957 4.446 ( 0.156 -0.572 0.460) 0.750 4.505 ( -0.149 0.542 0.064) 0.565 4.523 ( 0.878 1.238 0.351) 1.558 4.537 ( -0.951 -2.195 0.123) 2.396 4.566 ( 0.134 -2.400 1.634) 2.907 4.640 ( -1.183 0.896 -0.323) 1.518 4.659 ( -1.692 0.654 -0.951) 2.048 4.690 ( -0.373 1.603 2.064) 2.640 4.710 ( -1.182 -0.839 2.586) 2.965 4.719 ( -0.878 -1.078 -0.766) 1.588 4.756 ( -0.343 -2.765 3.045) 4.128 4.869 ( -1.791 0.652 -0.686) 2.026 4.887 ( -2.410 -1.030 -1.632) 3.087 4.934 ( 0.831 2.526 -1.538) 3.072 4.972 ( 0.453 -1.402 -1.804) 2.329 5.072 ( -2.076 3.365 1.205) 4.134 5.089 ( -3.646 2.845 -0.136) 4.627 5.249 ( -0.541 2.111 -1.005) 2.400 5.284 ( -1.487 0.093 0.786) 1.685 5.388 ( -1.815 -1.335 -0.661) 2.347 5.404 ( -1.457 -2.032 0.025) 2.500 5.640 ( 0.407 0.252 -0.807) 0.938 5.647 ( 0.557 -0.408 -0.911) 1.143 5.686 ( 0.718 1.548 0.877) 1.919 5.708 ( 1.362 -0.591 0.969) 1.773 5.773 ( -1.113 0.199 0.255) 1.159 5.775 ( -1.529 -0.028 -0.151) 1.537 5.785 ( -0.197 0.664 0.170) 0.713 5.800 ( 0.234 -0.675 0.615) 0.943 5.832 ( 1.676 1.341 -0.448) 2.193 5.845 ( 0.780 0.238 0.360) 0.891 5.886 ( -0.312 0.360 0.506) 0.695 5.924 ( 0.721 -3.067 1.960) 3.711 6.261 ( 0.367 0.313 0.007) 0.482 6.268 ( 0.491 -0.335 0.043) 0.596 6.308 ( 1.276 0.658 -0.554) 1.539 6.325 ( 0.903 -0.908 -0.940) 1.589 6.637 ( 0.477 0.220 -0.226) 0.572 6.642 ( 0.656 -0.092 -0.186) 0.688 6.658 ( 0.335 0.044 0.102) 0.353 6.661 ( 0.814 -0.192 0.530) 0.990 6.682 ( 0.556 0.334 0.110) 0.658 6.686 ( 0.650 0.085 -0.103) 0.664 6.698 ( 0.415 0.137 -0.323) 0.543 6.706 ( 0.806 -0.513 -0.094) 0.960 7.456 ( -0.089 0.006 -0.021) 0.092 7.456 ( -0.100 -0.004 0.031) 0.105 7.458 ( -0.053 -0.006 -0.016) 0.056 7.459 ( -0.056 -0.018 0.006) 0.059 10.860 ( -3.465 3.781 0.112) 5.130 10.941 ( -2.934 -3.531 -0.109) 4.592 11.006 ( -1.026 2.937 0.655) 3.179 11.067 ( -2.273 -2.826 0.386) 3.647 11.370 ( 0.183 0.968 -3.171) 3.321 11.393 ( 0.668 -1.383 -1.834) 2.392 11.443 ( -0.662 1.336 1.038) 1.817 11.456 ( -0.284 0.285 0.377) 0.551 12.918 ( -0.332 2.436 -0.884) 2.612 12.971 ( 0.244 -0.087 1.596) 1.617 12.978 ( -1.918 -0.603 0.265) 2.028 13.010 ( -1.568 -1.585 0.010) 2.230 13.118 ( 0.140 0.596 2.883) 2.948 13.143 ( 2.349 -0.759 -0.237) 2.480 13.192 ( 1.635 -0.168 -0.035) 1.644 13.212 ( 1.755 -2.344 0.631) 2.995 13.299 ( 3.309 2.275 -4.305) 5.887 13.331 ( 2.482 1.456 3.814) 4.778 13.350 ( 2.685 -1.263 -2.728) 4.031 13.367 ( 2.618 -0.908 2.594) 3.796 13.669 ( -0.316 2.311 2.570) 3.471 13.701 ( 0.385 2.114 -1.811) 2.810 13.717 ( -1.629 -2.104 1.653) 3.132 13.744 ( -1.437 -1.910 -1.598) 2.875 ======================= Grid point 53 (29/30) ======================= q-point: ( 0.29 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 4.957 2.882 3.147) 6.540 0.787 ( 1.614 -0.231 1.890) 2.496 0.797 ( 2.963 0.815 -4.284) 5.273 0.832 ( 6.711 -4.130 -0.499) 7.896 0.890 ( 6.641 -0.765 -5.455) 8.628 0.920 ( 4.618 2.727 -1.110) 5.477 0.930 ( 5.735 -2.706 -4.742) 7.919 0.997 ( 3.547 -2.014 1.271) 4.273 1.052 ( -0.831 3.220 4.338) 5.466 1.106 ( -0.995 0.146 2.717) 2.897 1.120 ( 1.225 -1.503 -1.391) 2.386 1.136 ( 2.522 -0.954 1.275) 2.983 1.154 ( -0.930 0.169 1.177) 1.510 1.180 ( 3.429 -0.268 -0.537) 3.481 1.267 ( 0.036 0.563 2.314) 2.381 1.312 ( -0.556 -1.180 0.294) 1.337 1.347 ( 1.659 1.340 -0.472) 2.184 1.370 ( -2.183 -0.370 1.396) 2.617 1.389 ( -1.159 4.292 2.929) 5.324 1.403 ( -0.311 -0.930 -0.367) 1.047 1.437 ( -1.813 1.251 -0.274) 2.220 1.457 ( 1.251 -1.738 3.074) 3.746 1.472 ( -0.686 -0.857 -1.350) 1.740 1.479 ( -0.598 -0.934 -0.545) 1.236 1.511 ( 2.843 1.180 -2.593) 4.024 1.563 ( 0.878 -0.852 -3.071) 3.306 1.614 ( 0.235 0.394 -2.057) 2.108 1.623 ( 1.270 2.417 -0.189) 2.737 1.653 ( 2.693 -0.580 -0.023) 2.755 1.706 ( 1.594 -1.240 -0.848) 2.190 1.752 ( -0.032 0.817 -0.424) 0.921 1.765 ( -1.299 -1.242 0.589) 1.891 1.800 ( 4.992 3.629 -2.888) 6.815 1.839 ( -0.954 0.053 2.245) 2.439 1.866 ( -1.711 -1.718 0.771) 2.544 1.873 ( -0.053 0.373 0.197) 0.425 1.897 ( 3.252 -2.044 -0.882) 3.941 1.922 ( 0.501 -3.137 2.471) 4.025 2.014 ( -0.032 1.530 -3.275) 3.615 2.019 ( -1.880 1.706 -2.126) 3.311 2.069 ( -1.747 0.183 -1.022) 2.032 2.115 ( -0.855 -1.923 -0.492) 2.161 2.173 ( 1.238 2.065 0.193) 2.415 2.199 ( 2.424 -1.813 3.167) 4.381 2.226 ( 2.645 0.413 0.005) 2.678 2.271 ( 2.515 -3.063 0.780) 4.039 2.319 ( -2.825 2.925 1.056) 4.201 2.343 ( 2.456 1.041 1.829) 3.234 2.366 ( 0.883 -0.697 0.784) 1.371 2.382 ( -1.094 -1.165 0.728) 1.756 2.414 ( 2.720 1.991 -1.286) 3.607 2.448 ( 1.061 0.538 0.284) 1.223 2.455 ( -2.708 -0.278 0.475) 2.763 2.491 ( -2.034 -1.142 -1.034) 2.551 2.512 ( -2.102 0.482 -1.218) 2.476 2.542 ( -2.020 -1.501 -2.159) 3.316 2.575 ( -4.202 1.551 -2.267) 5.021 2.611 ( -5.396 -1.978 -2.439) 6.244 2.665 ( -2.389 2.454 3.052) 4.588 2.686 ( -3.509 2.611 -0.341) 4.387 2.700 ( -1.666 -0.948 3.688) 4.157 2.750 ( -4.160 -3.751 0.950) 5.682 2.842 ( -0.564 1.215 0.282) 1.369 2.871 ( 0.079 -1.418 1.599) 2.139 2.914 ( -1.991 0.545 0.738) 2.193 2.934 ( -1.721 0.286 -0.874) 1.952 2.965 ( -2.128 2.244 0.652) 3.161 3.011 ( -0.901 -0.508 0.957) 1.409 3.082 ( 0.464 0.643 -1.402) 1.611 3.087 ( -0.788 0.088 -2.384) 2.512 3.113 ( 1.527 0.371 0.814) 1.769 3.136 ( 2.232 -2.125 1.570) 3.458 3.192 ( 1.762 -1.087 -1.811) 2.751 3.197 ( 0.169 -1.709 -0.336) 1.750 3.250 ( 1.701 1.940 1.188) 2.841 3.279 ( 1.652 -0.646 1.172) 2.126 3.357 ( 2.311 1.212 -0.798) 2.729 3.365 ( 2.182 -0.216 -1.290) 2.544 3.369 ( 1.133 0.609 -1.131) 1.713 3.389 ( 2.327 0.515 -1.473) 2.802 3.398 ( 0.648 -0.695 -1.166) 1.504 3.416 ( 2.452 -1.045 -1.530) 3.073 3.425 ( 2.238 0.677 -0.249) 2.352 3.432 ( 0.967 -0.014 -0.114) 0.974 3.501 ( -2.114 0.648 2.378) 3.247 3.527 ( -0.649 -0.529 3.400) 3.502 3.540 ( -0.122 0.089 1.267) 1.276 3.564 ( 0.340 -1.134 1.767) 2.127 3.571 ( 0.162 0.702 0.070) 0.724 3.597 ( -1.010 -1.108 0.526) 1.588 3.603 ( 0.505 1.014 -0.208) 1.151 3.622 ( -0.016 -0.417 0.706) 0.820 3.663 ( -2.326 0.538 0.625) 2.468 3.680 ( -1.485 -0.449 0.624) 1.672 3.729 ( 0.580 2.825 3.299) 4.382 3.764 ( 0.826 3.651 -2.044) 4.265 3.789 ( 0.119 -2.193 2.637) 3.431 3.803 ( -1.101 0.682 -1.959) 2.348 3.818 ( -0.211 0.336 -0.525) 0.658 3.840 ( -0.454 -1.979 -0.618) 2.122 3.863 ( 0.171 -0.801 -2.416) 2.551 3.884 ( -0.476 -1.693 -0.710) 1.897 3.932 ( 0.900 0.546 1.187) 1.586 3.946 ( 1.425 -0.639 1.741) 2.339 3.975 ( 2.304 0.676 0.277) 2.417 3.995 ( 2.474 -0.942 0.421) 2.680 4.065 ( 2.838 2.282 -0.455) 3.670 4.113 ( 1.978 -1.879 0.029) 2.729 4.129 ( 1.080 4.123 -0.087) 4.263 4.156 ( -0.533 0.950 -0.966) 1.456 4.189 ( -1.248 -1.586 -2.552) 3.253 4.215 ( -0.132 -3.823 0.071) 3.826 4.239 ( -2.360 0.003 -1.062) 2.588 4.257 ( -1.157 0.317 -1.186) 1.687 4.274 ( -0.019 -0.481 -0.965) 1.079 4.317 ( 1.746 -2.520 -1.249) 3.311 4.359 ( 0.537 1.542 -0.866) 1.849 4.382 ( -0.174 -0.497 0.709) 0.883 4.428 ( 0.776 2.602 0.839) 2.841 4.462 ( 1.060 -0.875 0.319) 1.411 4.499 ( -0.149 1.802 -0.021) 1.808 4.518 ( 0.109 0.454 -0.899) 1.013 4.532 ( -0.255 0.111 -0.650) 0.707 4.563 ( -0.988 -1.554 0.959) 2.076 4.613 ( -1.682 1.203 -0.739) 2.196 4.625 ( -0.664 -0.734 -1.136) 1.506 4.685 ( -1.785 -0.718 1.843) 2.664 4.688 ( -1.393 -1.906 1.969) 3.075 4.708 ( -0.071 0.887 1.510) 1.753 4.748 ( -1.109 -2.141 3.033) 3.874 4.817 ( -2.982 0.281 -2.595) 3.963 4.837 ( -1.891 -1.345 -2.232) 3.220 4.926 ( -1.041 2.003 -2.055) 3.053 4.953 ( -1.307 -0.596 -1.094) 1.805 4.993 ( -4.151 4.985 -0.003) 6.487 5.037 ( -2.720 0.690 0.816) 2.922 5.267 ( 1.478 1.039 -0.077) 1.808 5.285 ( 1.155 -0.667 0.386) 1.388 5.355 ( -1.041 -0.639 -0.747) 1.432 5.373 ( -1.413 -1.748 -0.122) 2.251 5.645 ( 0.275 0.297 -0.646) 0.763 5.653 ( 0.267 -0.470 -0.613) 0.817 5.695 ( 0.053 1.337 0.726) 1.522 5.718 ( -0.784 -0.815 0.606) 1.283 5.747 ( -0.496 0.117 0.489) 0.707 5.755 ( -0.931 -0.613 0.395) 1.183 5.787 ( 0.070 1.124 -0.308) 1.168 5.805 ( -0.204 -0.653 -0.381) 0.783 5.851 ( -0.013 0.579 0.255) 0.633 5.854 ( 0.515 1.184 0.062) 1.292 5.876 ( -0.555 0.286 0.389) 0.735 5.915 ( -1.616 -2.404 1.081) 3.092 6.282 ( 1.117 0.501 1.042) 1.608 6.294 ( 1.032 -0.634 1.666) 2.060 6.321 ( 0.275 0.256 -1.062) 1.126 6.328 ( -0.067 -0.427 -1.160) 1.238 6.645 ( 0.315 0.451 0.003) 0.550 6.653 ( 0.447 -0.031 -0.189) 0.486 6.656 ( -0.277 0.167 -0.034) 0.326 6.665 ( -0.221 -0.491 0.204) 0.576 6.705 ( 1.247 0.534 -0.173) 1.367 6.713 ( 1.373 -0.224 0.150) 1.399 6.717 ( 1.627 0.344 0.266) 1.684 6.730 ( 1.408 -0.775 0.298) 1.635 7.454 ( -0.094 0.037 -0.001) 0.101 7.454 ( -0.101 0.033 0.042) 0.115 7.457 ( -0.066 -0.022 0.001) 0.070 7.457 ( -0.056 -0.047 -0.029) 0.079 10.813 ( -1.482 3.095 2.460) 4.222 10.885 ( -2.187 -3.645 1.137) 4.400 10.973 ( -2.608 1.631 -2.367) 3.881 11.000 ( -3.659 -0.965 -0.872) 3.883 11.376 ( 1.083 0.891 -1.764) 2.253 11.399 ( 0.362 -1.335 -1.590) 2.107 11.426 ( -1.350 1.065 0.927) 1.953 11.439 ( -1.419 -0.077 0.491) 1.503 12.904 ( -0.974 1.185 -0.012) 1.534 12.931 ( -2.394 -1.187 0.447) 2.709 12.958 ( -1.790 0.474 1.042) 2.125 12.976 ( -1.921 -1.004 -0.697) 2.277 13.147 ( 1.881 2.332 3.421) 4.548 13.196 ( 2.227 -1.678 -0.106) 2.791 13.235 ( 2.387 0.272 -1.280) 2.723 13.251 ( 1.728 -1.988 1.634) 3.100 13.351 ( 2.862 2.023 -1.698) 3.894 13.394 ( 2.087 -0.526 1.142) 2.436 13.401 ( 3.038 0.633 0.419) 3.131 13.430 ( 3.128 -0.944 -0.942) 3.400 13.687 ( -0.541 0.276 -0.694) 0.922 13.691 ( -0.103 0.083 -0.133) 0.187 13.704 ( -0.046 0.459 -0.623) 0.776 13.718 ( 1.008 -0.717 0.945) 1.556 ======================= Grid point 54 (30/30) ======================= q-point: ( 0.43 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 3.979 2.476 1.252) 4.851 0.832 ( 3.409 -1.185 2.043) 4.147 0.860 ( 1.412 2.080 -0.985) 2.700 0.900 ( -0.206 -0.194 1.138) 1.173 0.966 ( 0.132 -0.749 -4.607) 4.669 0.991 ( 2.858 0.548 -1.580) 3.311 1.007 ( -0.288 -1.309 2.168) 2.548 1.036 ( 2.764 1.226 -2.942) 4.219 1.045 ( 0.599 -1.641 -1.073) 2.050 1.080 ( -1.041 -2.673 -0.561) 2.923 1.140 ( 1.212 1.535 1.139) 2.264 1.147 ( 1.841 0.012 2.019) 2.732 1.219 ( 2.606 3.437 -1.122) 4.457 1.268 ( 4.109 -0.176 0.541) 4.148 1.275 ( -3.724 -0.836 2.561) 4.596 1.291 ( -0.632 -1.215 -0.855) 1.615 1.315 ( 0.910 -1.447 -3.080) 3.523 1.343 ( -1.828 0.781 3.241) 3.802 1.356 ( -0.329 -1.596 -0.123) 1.634 1.369 ( -0.393 -1.770 0.491) 1.878 1.406 ( -4.106 2.226 0.175) 4.674 1.420 ( -0.654 1.000 -1.315) 1.777 1.470 ( -0.436 -0.593 1.014) 1.253 1.483 ( -0.826 -0.812 -0.933) 1.487 1.556 ( 1.721 1.872 -1.034) 2.746 1.567 ( 0.083 0.520 -0.571) 0.777 1.589 ( -0.046 -0.368 -0.330) 0.497 1.606 ( -2.346 -2.243 0.032) 3.246 1.714 ( 0.757 4.583 -0.176) 4.648 1.729 ( -0.277 1.321 2.251) 2.625 1.751 ( 0.561 -0.602 -0.994) 1.291 1.783 ( -2.246 -0.397 -1.918) 2.980 1.794 ( 1.112 -2.003 0.456) 2.336 1.807 ( -0.306 -1.747 0.690) 1.903 1.884 ( 1.208 1.388 0.077) 1.842 1.911 ( 1.223 -0.976 -1.595) 2.234 1.980 ( 3.350 -1.110 3.488) 4.962 1.998 ( 2.397 -2.474 2.782) 4.428 2.030 ( 4.897 1.481 -0.299) 5.125 2.062 ( 3.741 -0.676 -0.685) 3.863 2.096 ( 7.290 0.421 -3.187) 7.967 2.135 ( 4.425 -2.380 -0.249) 5.030 2.175 ( -1.545 2.059 -1.037) 2.775 2.188 ( -3.064 1.788 -1.740) 3.952 2.232 ( -4.326 1.279 3.163) 5.510 2.252 ( -1.295 1.237 0.335) 1.822 2.303 ( -0.749 -1.416 0.964) 1.870 2.325 ( -1.929 -2.224 1.451) 3.282 2.355 ( -4.485 -0.870 -0.612) 4.610 2.363 ( -1.944 -1.121 -0.894) 2.416 2.392 ( -4.530 1.543 -1.082) 4.907 2.410 ( -2.727 -0.499 -0.919) 2.921 2.437 ( 0.981 2.320 -0.516) 2.571 2.451 ( 1.716 0.430 0.547) 1.852 2.481 ( -1.807 0.246 -1.914) 2.644 2.508 ( -1.909 -1.301 -0.993) 2.514 2.551 ( 0.982 0.125 -0.709) 1.217 2.563 ( 0.863 -0.771 -0.085) 1.160 2.644 ( 0.477 0.456 0.288) 0.720 2.663 ( 0.697 0.950 1.940) 2.270 2.686 ( -1.297 -0.650 0.018) 1.451 2.703 ( -0.459 0.515 0.844) 1.090 2.837 ( -0.183 1.413 1.417) 2.010 2.862 ( -1.157 -0.805 -2.673) 3.023 2.891 ( -0.293 0.377 1.905) 1.964 2.903 ( -1.214 -0.334 -0.012) 1.259 2.950 ( 0.216 0.590 0.277) 0.687 2.976 ( -2.268 -0.916 0.012) 2.447 3.081 ( 1.004 0.784 -0.230) 1.294 3.094 ( 0.178 0.065 0.463) 0.501 3.150 ( 0.588 -1.132 1.409) 1.901 3.155 ( -0.148 -1.393 1.002) 1.722 3.197 ( 2.129 1.481 0.272) 2.608 3.233 ( 1.588 -1.468 -0.477) 2.215 3.278 ( 0.257 0.795 -0.263) 0.876 3.301 ( 0.064 -0.638 -0.780) 1.010 3.371 ( 0.751 2.254 -0.811) 2.510 3.386 ( -0.308 1.953 -0.392) 2.015 3.401 ( 1.448 -0.260 -1.663) 2.220 3.412 ( 0.402 -0.497 0.024) 0.640 3.430 ( 0.554 -0.004 -1.461) 1.563 3.436 ( 2.200 1.094 -1.720) 2.999 3.445 ( -0.620 0.533 2.515) 2.644 3.481 ( 1.137 -2.052 0.513) 2.402 3.495 ( 2.944 -0.388 -0.721) 3.056 3.505 ( -2.225 -0.092 2.709) 3.507 3.529 ( -0.710 -0.282 -0.332) 0.834 3.545 ( -1.787 -1.132 1.378) 2.524 3.570 ( 0.432 -0.187 0.181) 0.504 3.583 ( -0.346 -1.707 1.091) 2.055 3.600 ( -1.068 0.234 -0.487) 1.197 3.603 ( -2.088 0.299 0.117) 2.112 3.653 ( 1.000 0.525 -0.176) 1.143 3.667 ( -0.395 -0.716 -0.408) 0.914 3.756 ( 0.889 2.343 2.740) 3.713 3.770 ( -0.005 2.497 -1.955) 3.171 3.775 ( -0.228 1.171 -3.110) 3.331 3.783 ( -1.116 -0.054 1.963) 2.259 3.822 ( 0.143 -1.411 2.032) 2.478 3.828 ( 0.023 -2.148 -1.901) 2.868 3.864 ( 0.537 -0.235 -0.983) 1.144 3.875 ( -0.611 -0.730 0.527) 1.088 3.949 ( 1.109 1.085 -0.843) 1.766 3.961 ( -0.284 -0.373 2.158) 2.209 4.036 ( 2.766 0.537 1.554) 3.218 4.053 ( 1.915 -1.314 0.405) 2.357 4.118 ( 1.890 1.549 0.785) 2.567 4.120 ( 0.551 -0.333 0.099) 0.652 4.136 ( -1.172 -0.592 -1.141) 1.740 4.158 ( -0.742 -0.567 -2.466) 2.637 4.161 ( 0.516 0.217 0.577) 0.804 4.188 ( -2.038 -1.356 -0.214) 2.457 4.220 ( 0.161 0.719 -0.811) 1.096 4.247 ( 0.861 -1.296 -0.014) 1.556 4.248 ( -1.349 1.688 -1.213) 2.478 4.297 ( -2.547 -1.298 -1.901) 3.434 4.408 ( 2.885 0.527 0.933) 3.078 4.419 ( 2.324 0.407 1.492) 2.791 4.451 ( 0.724 1.010 0.676) 1.415 4.470 ( -0.817 0.450 -0.767) 1.208 4.506 ( 1.603 1.157 -0.363) 2.010 4.528 ( 0.135 0.458 0.752) 0.891 4.538 ( 1.272 0.383 -0.749) 1.525 4.564 ( 1.032 -0.960 1.017) 1.738 4.590 ( -0.261 0.057 0.677) 0.728 4.604 ( -0.997 -0.794 -2.352) 2.676 4.637 ( -2.345 -0.902 0.176) 2.518 4.652 ( -2.615 -2.040 -0.069) 3.318 4.716 ( 0.465 1.247 0.871) 1.591 4.742 ( -1.624 0.336 0.043) 1.659 4.769 ( 0.388 -0.767 0.898) 1.244 4.799 ( -1.581 -2.019 -0.960) 2.738 4.900 ( -0.441 2.511 -0.664) 2.634 4.923 ( -2.741 4.242 -0.250) 5.057 4.941 ( 0.532 -1.199 0.352) 1.358 4.979 ( -2.884 -0.924 -0.393) 3.054 5.293 ( 1.104 1.046 0.167) 1.530 5.304 ( 0.234 -0.021 -0.026) 0.236 5.347 ( 0.317 -0.816 -0.655) 1.093 5.354 ( -0.581 -1.248 0.313) 1.412 5.650 ( 0.509 0.282 0.161) 0.603 5.658 ( 0.285 -0.521 -0.045) 0.596 5.684 ( -0.776 0.678 -0.053) 1.031 5.696 ( -1.268 -0.488 -0.210) 1.375 5.749 ( 0.247 0.003 0.924) 0.957 5.753 ( 0.316 -0.355 0.220) 0.524 5.783 ( -0.145 0.623 -0.255) 0.688 5.791 ( -0.719 -0.168 -0.776) 1.071 5.851 ( -0.004 0.979 0.428) 1.069 5.854 ( -0.209 1.446 -0.242) 1.481 5.875 ( 0.249 -0.993 0.194) 1.042 5.888 ( -1.142 -1.435 0.364) 1.870 6.303 ( 0.654 0.318 1.177) 1.384 6.311 ( 0.324 -0.416 1.415) 1.510 6.316 ( -0.311 0.168 -1.168) 1.220 6.321 ( -0.291 -0.242 -1.153) 1.214 6.649 ( 0.129 0.284 0.146) 0.344 6.652 ( -0.104 0.145 -0.070) 0.192 6.657 ( 0.128 0.004 -0.213) 0.249 6.660 ( -0.254 -0.222 0.157) 0.372 6.729 ( 1.276 0.406 -0.527) 1.439 6.737 ( 0.877 -0.232 -0.115) 0.914 6.741 ( 0.409 0.050 0.670) 0.786 6.747 ( 0.078 -0.468 0.300) 0.561 7.453 ( -0.030 0.053 -0.033) 0.069 7.453 ( -0.043 0.055 0.061) 0.093 7.456 ( -0.023 -0.042 0.035) 0.059 7.456 ( -0.028 -0.056 -0.051) 0.081 10.818 ( 0.909 1.869 3.728) 4.268 10.856 ( -1.505 -1.461 -0.882) 2.275 10.916 ( -1.208 0.493 -0.877) 1.572 10.935 ( -2.276 -1.054 -1.967) 3.188 11.394 ( 1.103 0.194 -0.977) 1.486 11.398 ( 0.187 -0.200 -1.406) 1.432 11.404 ( -0.913 0.592 1.083) 1.535 11.414 ( -1.248 -0.243 0.898) 1.557 12.888 ( -0.386 0.622 0.174) 0.752 12.896 ( -1.124 0.086 -0.122) 1.134 12.930 ( -0.863 -0.206 1.077) 1.395 12.939 ( -1.270 -0.839 -0.976) 1.808 13.194 ( 1.466 0.936 2.635) 3.157 13.214 ( -0.037 -0.897 -1.038) 1.373 13.271 ( 1.421 0.561 -0.201) 1.541 13.280 ( 0.528 -0.288 0.435) 0.742 13.399 ( 1.992 0.209 -0.592) 2.088 13.414 ( 0.136 -0.985 0.634) 1.179 13.452 ( 1.525 0.955 0.423) 1.848 13.465 ( 0.552 -0.307 -1.046) 1.222 13.670 ( -0.167 0.429 -1.552) 1.618 13.672 ( -0.451 0.211 -0.131) 0.515 13.740 ( 1.480 -0.064 0.348) 1.522 13.745 ( 0.854 -0.523 0.716) 1.231 =================== 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 3/16128 10.0 11.217 9.908 9.435 0.000 -1.878 0.000 3/16128 20.0 2.669 2.126 2.102 0.000 -0.408 0.000 3/16128 30.0 1.342 1.033 1.042 0.000 -0.178 0.000 3/16128 40.0 0.874 0.660 0.674 0.000 -0.103 0.000 3/16128 50.0 0.645 0.481 0.496 0.000 -0.070 0.000 3/16128 60.0 0.512 0.379 0.393 0.000 -0.052 0.000 3/16128 70.0 0.426 0.314 0.326 0.000 -0.041 0.000 3/16128 80.0 0.365 0.268 0.280 0.000 -0.034 0.000 3/16128 90.0 0.320 0.234 0.245 0.000 -0.029 0.000 3/16128 100.0 0.286 0.209 0.219 0.000 -0.025 0.000 3/16128 110.0 0.258 0.188 0.198 0.000 -0.022 0.000 3/16128 120.0 0.236 0.172 0.181 0.000 -0.020 0.000 3/16128 130.0 0.217 0.158 0.167 0.000 -0.018 0.000 3/16128 140.0 0.202 0.146 0.155 0.000 -0.016 0.000 3/16128 150.0 0.188 0.136 0.144 0.000 -0.015 0.000 3/16128 160.0 0.177 0.128 0.135 0.000 -0.014 0.000 3/16128 170.0 0.166 0.120 0.127 0.000 -0.013 0.000 3/16128 180.0 0.157 0.114 0.121 0.000 -0.012 0.000 3/16128 190.0 0.149 0.108 0.114 0.000 -0.011 0.000 3/16128 200.0 0.142 0.102 0.109 0.000 -0.011 0.000 3/16128 210.0 0.135 0.098 0.104 0.000 -0.010 0.000 3/16128 220.0 0.129 0.093 0.099 0.000 -0.010 0.000 3/16128 230.0 0.124 0.089 0.095 0.000 -0.009 0.000 3/16128 240.0 0.119 0.086 0.091 0.000 -0.009 0.000 3/16128 250.0 0.114 0.082 0.088 0.000 -0.008 0.000 3/16128 260.0 0.110 0.079 0.085 0.000 -0.008 0.000 3/16128 270.0 0.106 0.076 0.082 0.000 -0.008 0.000 3/16128 280.0 0.103 0.074 0.079 0.000 -0.007 0.000 3/16128 290.0 0.099 0.071 0.076 0.000 -0.007 0.000 3/16128 300.0 0.096 0.069 0.074 0.000 -0.007 0.000 3/16128 310.0 0.093 0.067 0.072 0.000 -0.007 0.000 3/16128 320.0 0.090 0.065 0.070 0.000 -0.006 0.000 3/16128 330.0 0.088 0.063 0.068 0.000 -0.006 0.000 3/16128 340.0 0.085 0.061 0.066 0.000 -0.006 0.000 3/16128 350.0 0.083 0.059 0.064 0.000 -0.006 0.000 3/16128 360.0 0.081 0.058 0.062 0.000 -0.006 0.000 3/16128 370.0 0.079 0.056 0.061 0.000 -0.006 0.000 3/16128 380.0 0.077 0.055 0.059 0.000 -0.005 0.000 3/16128 390.0 0.075 0.053 0.058 0.000 -0.005 0.000 3/16128 400.0 0.073 0.052 0.056 0.000 -0.005 0.000 3/16128 410.0 0.071 0.051 0.055 0.000 -0.005 0.000 3/16128 420.0 0.070 0.050 0.054 0.000 -0.005 0.000 3/16128 430.0 0.068 0.049 0.052 0.000 -0.005 0.000 3/16128 440.0 0.067 0.048 0.051 0.000 -0.005 0.000 3/16128 450.0 0.065 0.047 0.050 0.000 -0.005 0.000 3/16128 460.0 0.064 0.046 0.049 0.000 -0.004 0.000 3/16128 470.0 0.062 0.045 0.048 0.000 -0.004 0.000 3/16128 480.0 0.061 0.044 0.047 0.000 -0.004 0.000 3/16128 490.0 0.060 0.043 0.046 0.000 -0.004 0.000 3/16128 500.0 0.059 0.042 0.045 0.000 -0.004 0.000 3/16128 510.0 0.058 0.041 0.045 0.000 -0.004 0.000 3/16128 520.0 0.057 0.040 0.044 0.000 -0.004 0.000 3/16128 530.0 0.056 0.040 0.043 0.000 -0.004 0.000 3/16128 540.0 0.055 0.039 0.042 0.000 -0.004 0.000 3/16128 550.0 0.054 0.038 0.041 0.000 -0.004 0.000 3/16128 560.0 0.053 0.038 0.041 0.000 -0.004 0.000 3/16128 570.0 0.052 0.037 0.040 0.000 -0.004 0.000 3/16128 580.0 0.051 0.036 0.039 0.000 -0.003 0.000 3/16128 590.0 0.050 0.036 0.039 0.000 -0.003 0.000 3/16128 600.0 0.049 0.035 0.038 0.000 -0.003 0.000 3/16128 610.0 0.049 0.035 0.038 0.000 -0.003 0.000 3/16128 620.0 0.048 0.034 0.037 0.000 -0.003 0.000 3/16128 630.0 0.047 0.034 0.036 0.000 -0.003 0.000 3/16128 640.0 0.046 0.033 0.036 0.000 -0.003 0.000 3/16128 650.0 0.046 0.033 0.035 0.000 -0.003 0.000 3/16128 660.0 0.045 0.032 0.035 0.000 -0.003 0.000 3/16128 670.0 0.044 0.032 0.034 0.000 -0.003 0.000 3/16128 680.0 0.044 0.031 0.034 0.000 -0.003 0.000 3/16128 690.0 0.043 0.031 0.033 0.000 -0.003 0.000 3/16128 700.0 0.042 0.030 0.033 0.000 -0.003 0.000 3/16128 710.0 0.042 0.030 0.032 0.000 -0.003 0.000 3/16128 720.0 0.041 0.029 0.032 0.000 -0.003 0.000 3/16128 730.0 0.041 0.029 0.032 0.000 -0.003 0.000 3/16128 740.0 0.040 0.029 0.031 0.000 -0.003 0.000 3/16128 750.0 0.040 0.028 0.031 0.000 -0.003 0.000 3/16128 760.0 0.039 0.028 0.030 0.000 -0.003 0.000 3/16128 770.0 0.039 0.028 0.030 0.000 -0.003 0.000 3/16128 780.0 0.038 0.027 0.030 0.000 -0.003 0.000 3/16128 790.0 0.038 0.027 0.029 0.000 -0.003 0.000 3/16128 800.0 0.037 0.027 0.029 0.000 -0.003 0.000 3/16128 810.0 0.037 0.026 0.029 0.000 -0.002 0.000 3/16128 820.0 0.036 0.026 0.028 0.000 -0.002 0.000 3/16128 830.0 0.036 0.026 0.028 0.000 -0.002 0.000 3/16128 840.0 0.036 0.025 0.028 0.000 -0.002 0.000 3/16128 850.0 0.035 0.025 0.027 0.000 -0.002 0.000 3/16128 860.0 0.035 0.025 0.027 0.000 -0.002 0.000 3/16128 870.0 0.034 0.024 0.027 0.000 -0.002 0.000 3/16128 880.0 0.034 0.024 0.026 0.000 -0.002 0.000 3/16128 890.0 0.034 0.024 0.026 0.000 -0.002 0.000 3/16128 900.0 0.033 0.024 0.026 0.000 -0.002 0.000 3/16128 910.0 0.033 0.023 0.026 0.000 -0.002 0.000 3/16128 920.0 0.033 0.023 0.025 0.000 -0.002 0.000 3/16128 930.0 0.032 0.023 0.025 0.000 -0.002 0.000 3/16128 940.0 0.032 0.023 0.025 0.000 -0.002 0.000 3/16128 950.0 0.032 0.022 0.024 0.000 -0.002 0.000 3/16128 960.0 0.031 0.022 0.024 0.000 -0.002 0.000 3/16128 970.0 0.031 0.022 0.024 0.000 -0.002 0.000 3/16128 980.0 0.031 0.022 0.024 0.000 -0.002 0.000 3/16128 990.0 0.030 0.022 0.024 0.000 -0.002 0.000 3/16128 1000.0 0.030 0.021 0.023 0.000 -0.002 0.000 3/16128 Thermal conductivity related properties were written into "kappa-m734.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:18:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|