----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:11:03]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pna2_1 (33) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.673620079999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.824054980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.996767540000000 Atomic positions (fractional): *1 O 0.25651756510970 0.46761103004440 0.87292347461836 15.999 2 O 0.74348243489030 0.53238896995560 0.37292347461837 15.999 3 O 0.75651756510970 0.03238896995560 0.87292347461836 15.999 4 O 0.24348243489030 0.96761103004440 0.37292347461837 15.999 *5 O 0.75153360130094 0.97182451047238 0.11017837065115 15.999 6 O 0.24846639869906 0.02817548952762 0.61017837065115 15.999 7 O 0.25153360130094 0.52817548952762 0.11017837065115 15.999 8 O 0.74846639869906 0.47182451047238 0.61017837065115 15.999 *9 O 0.23154995817435 0.04660937618656 0.86383019630684 15.999 10 O 0.76845004182565 0.95339062381344 0.36383019630684 15.999 11 O 0.73154995817435 0.45339062381344 0.86383019630684 15.999 12 O 0.26845004182565 0.54660937618656 0.36383019630684 15.999 *13 O 0.72210428167135 0.52832714973471 0.12178196501986 15.999 14 O 0.27789571832865 0.47167285026529 0.62178196501986 15.999 15 O 0.22210428167135 0.97167285026529 0.12178196501986 15.999 *16 O 0.40072394395203 0.81791656275970 0.21170381072722 15.999 17 O 0.77789571832865 0.02832714973471 0.62178196501986 15.999 *18 O 0.89776926357092 0.30399853994125 0.45943053706549 15.999 19 O 0.60223073642908 0.80399853994125 0.95943053706549 15.999 20 O 0.39776926357092 0.19600146005875 0.45943053706549 15.999 *21 O 0.60202444782396 0.19228086476229 0.01580986232216 15.999 22 O 0.39797555217604 0.80771913523771 0.51580986232216 15.999 23 O 0.10202444782396 0.30771913523771 0.01580986232216 15.999 24 O 0.89797555217604 0.69228086476229 0.51580986232216 15.999 *25 O 0.51078058193333 0.51036739165244 0.11508474215225 15.999 26 O 0.48921941806667 0.48963260834756 0.61508474215225 15.999 27 O 0.01078058193333 0.98963260834756 0.11508474215225 15.999 28 O 0.98921941806667 0.01036739165244 0.61508474215225 15.999 *29 O 0.01323714016057 0.02126896226800 0.85939249900964 15.999 30 O 0.98676285983943 0.97873103773200 0.35939249900964 15.999 31 O 0.51323714016057 0.47873103773200 0.85939249900964 15.999 32 O 0.48676285983943 0.52126896226800 0.35939249900964 15.999 *33 O 0.59656236915023 0.81136183972054 0.25854065585196 15.999 34 O 0.40343763084977 0.18863816027946 0.75854065585196 15.999 35 O 0.09656236915023 0.68863816027946 0.25854065585196 15.999 36 O 0.90343763084977 0.31136183972054 0.75854065585196 15.999 37 O 0.09927605604797 0.31791656275970 0.71170381072722 15.999 38 O 0.90072394395203 0.68208343724030 0.21170381072722 15.999 39 O 0.59927605604797 0.18208343724030 0.71170381072722 15.999 40 O 0.10223073642908 0.69600146005875 0.95943053706549 15.999 *41 As 0.67605394424239 0.99749260806881 0.98813510917211 74.922 42 As 0.32394605575761 0.00250739193119 0.48813510917211 74.922 43 As 0.17605394424239 0.50250739193119 0.98813510917211 74.922 44 As 0.82394605575761 0.49749260806881 0.48813510917211 74.922 *45 As 0.00252209906699 0.16722768735500 0.73417457679949 74.922 46 As 0.99747790093301 0.83277231264500 0.23417457679949 74.922 47 As 0.50252209906699 0.33277231264500 0.73417457679949 74.922 48 As 0.49747790093301 0.66722768735500 0.23417457679949 74.922 *49 Rb 0.37737025282321 0.77751924572152 0.79196949834252 85.468 50 Rb 0.12262974717679 0.27751924572152 0.29196949834252 85.468 51 Rb 0.87737025282321 0.72248075427848 0.79196949834252 85.468 *52 Rb 0.88817853154698 0.31072507936705 0.04779919996419 85.468 53 Rb 0.61182146845302 0.81072507936705 0.54779919996419 85.468 54 Rb 0.11182146845302 0.68927492063295 0.54779919996419 85.468 55 Rb 0.38817853154698 0.18927492063295 0.04779919996419 85.468 56 Rb 0.62262974717679 0.22248075427848 0.29196949834252 85.468 *57 Sn 0.75016036606195 0.74607323035686 0.23711733505729 118.710 58 Sn 0.24983963393805 0.25392676964314 0.73711733505729 118.710 59 Sn 0.25016036606195 0.75392676964314 0.23711733505729 118.710 *60 Sn 0.62605507762576 0.50081084970177 0.98582810693939 118.710 61 Sn 0.37394492237424 0.49918915029823 0.48582810693939 118.710 62 Sn 0.12605507762576 0.99918915029823 0.98582810693939 118.710 63 Sn 0.87394492237424 0.00081084970177 0.48582810693939 118.710 64 Sn 0.74983963393805 0.24607323035686 0.73711733505729 118.710 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.673620079999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.824054980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.996767540000000 Atomic positions (fractional): *1 O 0.25651756510970 0.46761103004440 0.87292347461836 15.999 > 1 2 O 0.74348243489030 0.53238896995560 0.37292347461837 15.999 > 2 3 O 0.75651756510970 0.03238896995560 0.87292347461836 15.999 > 3 4 O 0.24348243489030 0.96761103004440 0.37292347461837 15.999 > 4 *5 O 0.75153360130094 0.97182451047238 0.11017837065115 15.999 > 5 6 O 0.24846639869906 0.02817548952762 0.61017837065115 15.999 > 6 7 O 0.25153360130094 0.52817548952762 0.11017837065115 15.999 > 7 8 O 0.74846639869906 0.47182451047238 0.61017837065115 15.999 > 8 *9 O 0.23154995817435 0.04660937618656 0.86383019630684 15.999 > 9 10 O 0.76845004182565 0.95339062381344 0.36383019630684 15.999 > 10 11 O 0.73154995817435 0.45339062381344 0.86383019630684 15.999 > 11 12 O 0.26845004182565 0.54660937618656 0.36383019630684 15.999 > 12 *13 O 0.72210428167135 0.52832714973471 0.12178196501986 15.999 > 13 14 O 0.27789571832865 0.47167285026529 0.62178196501986 15.999 > 14 15 O 0.22210428167135 0.97167285026529 0.12178196501986 15.999 > 15 *16 O 0.40072394395203 0.81791656275970 0.21170381072722 15.999 > 16 17 O 0.77789571832865 0.02832714973471 0.62178196501986 15.999 > 17 *18 O 0.89776926357092 0.30399853994125 0.45943053706549 15.999 > 18 19 O 0.60223073642908 0.80399853994125 0.95943053706549 15.999 > 19 20 O 0.39776926357092 0.19600146005875 0.45943053706549 15.999 > 20 *21 O 0.60202444782396 0.19228086476229 0.01580986232216 15.999 > 21 22 O 0.39797555217604 0.80771913523771 0.51580986232216 15.999 > 22 23 O 0.10202444782396 0.30771913523771 0.01580986232216 15.999 > 23 24 O 0.89797555217604 0.69228086476229 0.51580986232216 15.999 > 24 *25 O 0.51078058193333 0.51036739165244 0.11508474215225 15.999 > 25 26 O 0.48921941806667 0.48963260834756 0.61508474215225 15.999 > 26 27 O 0.01078058193333 0.98963260834756 0.11508474215225 15.999 > 27 28 O 0.98921941806667 0.01036739165244 0.61508474215225 15.999 > 28 *29 O 0.01323714016057 0.02126896226800 0.85939249900964 15.999 > 29 30 O 0.98676285983943 0.97873103773200 0.35939249900964 15.999 > 30 31 O 0.51323714016057 0.47873103773200 0.85939249900964 15.999 > 31 32 O 0.48676285983943 0.52126896226800 0.35939249900964 15.999 > 32 *33 O 0.59656236915023 0.81136183972054 0.25854065585196 15.999 > 33 34 O 0.40343763084977 0.18863816027946 0.75854065585196 15.999 > 34 35 O 0.09656236915023 0.68863816027946 0.25854065585196 15.999 > 35 36 O 0.90343763084977 0.31136183972054 0.75854065585196 15.999 > 36 37 O 0.09927605604797 0.31791656275970 0.71170381072722 15.999 > 37 38 O 0.90072394395203 0.68208343724030 0.21170381072722 15.999 > 38 39 O 0.59927605604797 0.18208343724030 0.71170381072722 15.999 > 39 40 O 0.10223073642908 0.69600146005875 0.95943053706549 15.999 > 40 *41 As 0.67605394424239 0.99749260806881 0.98813510917211 74.922 > 41 42 As 0.32394605575761 0.00250739193119 0.48813510917211 74.922 > 42 43 As 0.17605394424239 0.50250739193119 0.98813510917211 74.922 > 43 44 As 0.82394605575761 0.49749260806881 0.48813510917211 74.922 > 44 *45 As 0.00252209906699 0.16722768735500 0.73417457679949 74.922 > 45 46 As 0.99747790093301 0.83277231264500 0.23417457679949 74.922 > 46 47 As 0.50252209906699 0.33277231264500 0.73417457679949 74.922 > 47 48 As 0.49747790093301 0.66722768735500 0.23417457679949 74.922 > 48 *49 Rb 0.37737025282321 0.77751924572152 0.79196949834252 85.468 > 49 50 Rb 0.12262974717679 0.27751924572152 0.29196949834252 85.468 > 50 51 Rb 0.87737025282321 0.72248075427848 0.79196949834252 85.468 > 51 *52 Rb 0.88817853154698 0.31072507936705 0.04779919996419 85.468 > 52 53 Rb 0.61182146845302 0.81072507936705 0.54779919996419 85.468 > 53 54 Rb 0.11182146845302 0.68927492063295 0.54779919996419 85.468 > 54 55 Rb 0.38817853154698 0.18927492063295 0.04779919996419 85.468 > 55 56 Rb 0.62262974717679 0.22248075427848 0.29196949834252 85.468 > 56 *57 Sn 0.75016036606195 0.74607323035686 0.23711733505729 118.710 > 57 58 Sn 0.24983963393805 0.25392676964314 0.73711733505729 118.710 > 58 59 Sn 0.25016036606195 0.75392676964314 0.23711733505729 118.710 > 59 *60 Sn 0.62605507762576 0.50081084970177 0.98582810693939 118.710 > 60 61 Sn 0.37394492237424 0.49918915029823 0.48582810693939 118.710 > 61 62 Sn 0.12605507762576 0.99918915029823 0.98582810693939 118.710 > 62 63 Sn 0.87394492237424 0.00081084970177 0.48582810693939 118.710 > 63 64 Sn 0.74983963393805 0.24607323035686 0.73711733505729 118.710 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.673620079999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.648109959999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.996767540000000 Atomic positions (fractional): *1 O 0.25651756510970 0.23380551502220 0.87292347461836 15.999 > 1 2 O 0.25651756510970 0.73380551502220 0.87292347461836 15.999 > 1 3 O 0.74348243489030 0.26619448497780 0.37292347461837 15.999 > 2 4 O 0.74348243489030 0.76619448497780 0.37292347461837 15.999 > 2 5 O 0.75651756510970 0.01619448497780 0.87292347461836 15.999 > 3 6 O 0.75651756510970 0.51619448497780 0.87292347461836 15.999 > 3 7 O 0.24348243489030 0.48380551502220 0.37292347461837 15.999 > 4 8 O 0.24348243489030 0.98380551502220 0.37292347461837 15.999 > 4 *9 O 0.75153360130094 0.48591225523619 0.11017837065115 15.999 > 5 10 O 0.75153360130094 0.98591225523619 0.11017837065115 15.999 > 5 11 O 0.24846639869906 0.01408774476381 0.61017837065115 15.999 > 6 12 O 0.24846639869906 0.51408774476381 0.61017837065115 15.999 > 6 13 O 0.25153360130094 0.26408774476381 0.11017837065115 15.999 > 7 14 O 0.25153360130094 0.76408774476381 0.11017837065115 15.999 > 7 15 O 0.74846639869906 0.23591225523619 0.61017837065115 15.999 > 8 16 O 0.74846639869906 0.73591225523619 0.61017837065115 15.999 > 8 *17 O 0.23154995817435 0.02330468809328 0.86383019630684 15.999 > 9 18 O 0.23154995817435 0.52330468809328 0.86383019630684 15.999 > 9 19 O 0.76845004182565 0.47669531190672 0.36383019630684 15.999 > 10 20 O 0.76845004182565 0.97669531190672 0.36383019630684 15.999 > 10 21 O 0.73154995817435 0.22669531190672 0.86383019630684 15.999 > 11 22 O 0.73154995817435 0.72669531190672 0.86383019630684 15.999 > 11 23 O 0.26845004182565 0.27330468809328 0.36383019630684 15.999 > 12 24 O 0.26845004182565 0.77330468809328 0.36383019630684 15.999 > 12 *25 O 0.72210428167135 0.26416357486735 0.12178196501986 15.999 > 13 26 O 0.72210428167135 0.76416357486735 0.12178196501986 15.999 > 13 27 O 0.27789571832865 0.23583642513265 0.62178196501986 15.999 > 14 28 O 0.27789571832865 0.73583642513265 0.62178196501986 15.999 > 14 29 O 0.22210428167135 0.48583642513265 0.12178196501986 15.999 > 15 30 O 0.22210428167135 0.98583642513265 0.12178196501986 15.999 > 15 *31 O 0.40072394395203 0.40895828137985 0.21170381072722 15.999 > 16 32 O 0.40072394395203 0.90895828137985 0.21170381072722 15.999 > 16 33 O 0.77789571832865 0.01416357486735 0.62178196501986 15.999 > 17 34 O 0.77789571832865 0.51416357486735 0.62178196501986 15.999 > 17 *35 O 0.89776926357092 0.15199926997063 0.45943053706549 15.999 > 18 36 O 0.89776926357092 0.65199926997063 0.45943053706549 15.999 > 18 37 O 0.60223073642908 0.40199926997063 0.95943053706549 15.999 > 19 38 O 0.60223073642908 0.90199926997063 0.95943053706549 15.999 > 19 39 O 0.39776926357092 0.09800073002937 0.45943053706549 15.999 > 20 40 O 0.39776926357092 0.59800073002937 0.45943053706549 15.999 > 20 *41 O 0.60202444782396 0.09614043238114 0.01580986232216 15.999 > 21 42 O 0.60202444782396 0.59614043238114 0.01580986232216 15.999 > 21 43 O 0.39797555217604 0.40385956761886 0.51580986232216 15.999 > 22 44 O 0.39797555217604 0.90385956761886 0.51580986232216 15.999 > 22 45 O 0.10202444782396 0.15385956761886 0.01580986232216 15.999 > 23 46 O 0.10202444782396 0.65385956761886 0.01580986232216 15.999 > 23 47 O 0.89797555217604 0.34614043238114 0.51580986232216 15.999 > 24 48 O 0.89797555217604 0.84614043238114 0.51580986232216 15.999 > 24 *49 O 0.51078058193333 0.25518369582622 0.11508474215225 15.999 > 25 50 O 0.51078058193333 0.75518369582622 0.11508474215225 15.999 > 25 51 O 0.48921941806667 0.24481630417378 0.61508474215225 15.999 > 26 52 O 0.48921941806667 0.74481630417378 0.61508474215225 15.999 > 26 53 O 0.01078058193333 0.49481630417378 0.11508474215225 15.999 > 27 54 O 0.01078058193333 0.99481630417378 0.11508474215225 15.999 > 27 55 O 0.98921941806667 0.00518369582622 0.61508474215225 15.999 > 28 56 O 0.98921941806667 0.50518369582622 0.61508474215225 15.999 > 28 *57 O 0.01323714016057 0.01063448113400 0.85939249900964 15.999 > 29 58 O 0.01323714016057 0.51063448113400 0.85939249900964 15.999 > 29 59 O 0.98676285983943 0.48936551886600 0.35939249900964 15.999 > 30 60 O 0.98676285983943 0.98936551886600 0.35939249900964 15.999 > 30 61 O 0.51323714016057 0.23936551886600 0.85939249900964 15.999 > 31 62 O 0.51323714016057 0.73936551886600 0.85939249900964 15.999 > 31 63 O 0.48676285983943 0.26063448113400 0.35939249900964 15.999 > 32 64 O 0.48676285983943 0.76063448113400 0.35939249900964 15.999 > 32 *65 O 0.59656236915023 0.40568091986027 0.25854065585196 15.999 > 33 66 O 0.59656236915023 0.90568091986027 0.25854065585196 15.999 > 33 67 O 0.40343763084977 0.09431908013973 0.75854065585196 15.999 > 34 68 O 0.40343763084977 0.59431908013973 0.75854065585196 15.999 > 34 69 O 0.09656236915023 0.34431908013973 0.25854065585196 15.999 > 35 70 O 0.09656236915023 0.84431908013973 0.25854065585196 15.999 > 35 71 O 0.90343763084977 0.15568091986027 0.75854065585196 15.999 > 36 72 O 0.90343763084977 0.65568091986027 0.75854065585196 15.999 > 36 73 O 0.09927605604797 0.15895828137985 0.71170381072722 15.999 > 37 74 O 0.09927605604797 0.65895828137985 0.71170381072722 15.999 > 37 75 O 0.90072394395203 0.34104171862015 0.21170381072722 15.999 > 38 76 O 0.90072394395203 0.84104171862015 0.21170381072722 15.999 > 38 77 O 0.59927605604797 0.09104171862015 0.71170381072722 15.999 > 39 78 O 0.59927605604797 0.59104171862015 0.71170381072722 15.999 > 39 79 O 0.10223073642908 0.34800073002937 0.95943053706549 15.999 > 40 80 O 0.10223073642908 0.84800073002937 0.95943053706549 15.999 > 40 *81 As 0.67605394424239 0.49874630403440 0.98813510917211 74.922 > 41 82 As 0.67605394424239 0.99874630403440 0.98813510917211 74.922 > 41 83 As 0.32394605575761 0.00125369596560 0.48813510917211 74.922 > 42 84 As 0.32394605575761 0.50125369596560 0.48813510917211 74.922 > 42 85 As 0.17605394424239 0.25125369596560 0.98813510917211 74.922 > 43 86 As 0.17605394424239 0.75125369596560 0.98813510917211 74.922 > 43 87 As 0.82394605575761 0.24874630403440 0.48813510917211 74.922 > 44 88 As 0.82394605575761 0.74874630403440 0.48813510917211 74.922 > 44 *89 As 0.00252209906699 0.08361384367750 0.73417457679949 74.922 > 45 90 As 0.00252209906699 0.58361384367750 0.73417457679949 74.922 > 45 91 As 0.99747790093301 0.41638615632250 0.23417457679949 74.922 > 46 92 As 0.99747790093301 0.91638615632250 0.23417457679949 74.922 > 46 93 As 0.50252209906699 0.16638615632250 0.73417457679949 74.922 > 47 94 As 0.50252209906699 0.66638615632250 0.73417457679949 74.922 > 47 95 As 0.49747790093301 0.33361384367750 0.23417457679949 74.922 > 48 96 As 0.49747790093301 0.83361384367750 0.23417457679949 74.922 > 48 *97 Rb 0.37737025282321 0.38875962286076 0.79196949834252 85.468 > 49 98 Rb 0.37737025282321 0.88875962286076 0.79196949834252 85.468 > 49 99 Rb 0.12262974717679 0.13875962286076 0.29196949834252 85.468 > 50 100 Rb 0.12262974717679 0.63875962286076 0.29196949834252 85.468 > 50 101 Rb 0.87737025282321 0.36124037713924 0.79196949834252 85.468 > 51 102 Rb 0.87737025282321 0.86124037713924 0.79196949834252 85.468 > 51 *103 Rb 0.88817853154698 0.15536253968352 0.04779919996419 85.468 > 52 104 Rb 0.88817853154698 0.65536253968352 0.04779919996419 85.468 > 52 105 Rb 0.61182146845302 0.40536253968352 0.54779919996419 85.468 > 53 106 Rb 0.61182146845302 0.90536253968352 0.54779919996419 85.468 > 53 107 Rb 0.11182146845302 0.34463746031648 0.54779919996419 85.468 > 54 108 Rb 0.11182146845302 0.84463746031648 0.54779919996419 85.468 > 54 109 Rb 0.38817853154698 0.09463746031648 0.04779919996419 85.468 > 55 110 Rb 0.38817853154698 0.59463746031648 0.04779919996419 85.468 > 55 111 Rb 0.62262974717679 0.11124037713924 0.29196949834252 85.468 > 56 112 Rb 0.62262974717679 0.61124037713924 0.29196949834252 85.468 > 56 *113 Sn 0.75016036606195 0.37303661517843 0.23711733505729 118.710 > 57 114 Sn 0.75016036606195 0.87303661517843 0.23711733505729 118.710 > 57 115 Sn 0.24983963393805 0.12696338482157 0.73711733505729 118.710 > 58 116 Sn 0.24983963393805 0.62696338482157 0.73711733505729 118.710 > 58 117 Sn 0.25016036606195 0.37696338482157 0.23711733505729 118.710 > 59 118 Sn 0.25016036606195 0.87696338482157 0.23711733505729 118.710 > 59 *119 Sn 0.62605507762576 0.25040542485088 0.98582810693939 118.710 > 60 120 Sn 0.62605507762576 0.75040542485088 0.98582810693939 118.710 > 60 121 Sn 0.37394492237424 0.24959457514912 0.48582810693939 118.710 > 61 122 Sn 0.37394492237424 0.74959457514912 0.48582810693939 118.710 > 61 123 Sn 0.12605507762576 0.49959457514912 0.98582810693939 118.710 > 62 124 Sn 0.12605507762576 0.99959457514912 0.98582810693939 118.710 > 62 125 Sn 0.87394492237424 0.00040542485088 0.48582810693939 118.710 > 63 126 Sn 0.87394492237424 0.50040542485088 0.48582810693939 118.710 > 63 127 Sn 0.74983963393805 0.12303661517843 0.73711733505729 118.710 > 64 128 Sn 0.74983963393805 0.62303661517843 0.73711733505729 118.710 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1795969 0.0000000 0.0000000 0.0000000 3.1743872 0.0000000 0.0000000 0.0000000 3.2788119 -------------------------- Born effective charges -------------------------- 1 O -1.3741495 0.0661718 0.5171781 0.1253821 -1.6197037 -0.6811421 0.7139469 -0.5727044 -2.3050961 2 O -1.3741495 0.0661718 -0.5171781 0.1253821 -1.6197037 0.6811421 -0.7139469 0.5727044 -2.3050961 3 O -1.3741495 -0.0661718 0.5171781 -0.1253821 -1.6197037 0.6811421 0.7139469 0.5727044 -2.3050961 4 O -1.3741495 -0.0661718 -0.5171781 -0.1253821 -1.6197037 -0.6811421 -0.7139469 -0.5727044 -2.3050961 5 O -1.3252124 0.0658729 -0.4296271 0.1284026 -1.6389023 0.7378205 -0.5848211 0.6455591 -2.3130858 6 O -1.3252124 0.0658729 0.4296271 0.1284026 -1.6389023 -0.7378205 0.5848211 -0.6455591 -2.3130858 7 O -1.3252124 -0.0658729 -0.4296271 -0.1284026 -1.6389023 -0.7378205 -0.5848211 -0.6455591 -2.3130858 8 O -1.3252124 -0.0658729 0.4296271 -0.1284026 -1.6389023 0.7378205 0.5848211 0.6455591 -2.3130858 9 O -1.6931413 -0.0939162 0.4465296 -0.1745823 -1.6569527 0.4742313 0.5021046 0.4496412 -2.1281099 10 O -1.6931413 -0.0939162 -0.4465296 -0.1745823 -1.6569527 -0.4742313 -0.5021046 -0.4496412 -2.1281099 11 O -1.6931413 0.0939162 0.4465296 0.1745823 -1.6569527 -0.4742313 0.5021046 -0.4496412 -2.1281099 12 O -1.6931413 0.0939162 -0.4465296 0.1745823 -1.6569527 0.4742313 -0.5021046 0.4496412 -2.1281099 13 O -1.6236507 -0.0814256 -0.3900351 -0.2052107 -1.7105119 -0.5116711 -0.4149672 -0.5044788 -2.1255784 14 O -1.6236507 -0.0814256 0.3900351 -0.2052107 -1.7105119 0.5116711 0.4149672 0.5044788 -2.1255784 15 O -1.6236507 0.0814256 -0.3900351 0.2052107 -1.7105119 0.5116711 -0.4149672 0.5044788 -2.1255784 16 O -2.8061371 0.4645675 0.0690307 0.4377140 -1.2656106 0.1030995 0.0927690 0.1147795 -1.1472912 17 O -1.6236507 0.0814256 0.3900351 0.2052107 -1.7105119 -0.5116711 0.4149672 -0.5044788 -2.1255784 18 O -1.1939900 0.3975581 0.0815763 0.4834079 -2.8238440 -0.0158456 0.0786402 0.0900728 -1.1345086 19 O -1.1939900 -0.3975581 -0.0815763 -0.4834079 -2.8238440 -0.0158456 -0.0786402 0.0900728 -1.1345086 20 O -1.1939900 -0.3975581 0.0815763 -0.4834079 -2.8238440 0.0158456 0.0786402 -0.0900728 -1.1345086 21 O -1.3441793 0.4125472 0.0993715 0.4974144 -2.7479611 -0.0265693 0.0980063 0.1090754 -1.2475142 22 O -1.3441793 0.4125472 -0.0993715 0.4974144 -2.7479611 0.0265693 -0.0980063 -0.1090754 -1.2475142 23 O -1.3441793 -0.4125472 0.0993715 -0.4974144 -2.7479611 0.0265693 0.0980063 -0.1090754 -1.2475142 24 O -1.3441793 -0.4125472 -0.0993715 -0.4974144 -2.7479611 -0.0265693 -0.0980063 0.1090754 -1.2475142 25 O -1.6843039 0.2370006 0.8091126 0.0595618 -1.4615656 -0.5570321 0.5196829 -0.7228378 -2.2326770 26 O -1.6843039 0.2370006 -0.8091126 0.0595618 -1.4615656 0.5570321 -0.5196829 0.7228378 -2.2326770 27 O -1.6843039 -0.2370006 0.8091126 -0.0595618 -1.4615656 0.5570321 0.5196829 0.7228378 -2.2326770 28 O -1.6843039 -0.2370006 -0.8091126 -0.0595618 -1.4615656 -0.5570321 -0.5196829 -0.7228378 -2.2326770 29 O -1.7112054 0.2156060 -0.9301819 0.0150229 -1.3787995 0.4733486 -0.5714004 0.6244814 -2.3257605 30 O -1.7112054 0.2156060 0.9301819 0.0150229 -1.3787995 -0.4733486 0.5714004 -0.6244814 -2.3257605 31 O -1.7112054 -0.2156060 -0.9301819 -0.0150229 -1.3787995 -0.4733486 -0.5714004 -0.6244814 -2.3257605 32 O -1.7112054 -0.2156060 0.9301819 -0.0150229 -1.3787995 0.4733486 0.5714004 0.6244814 -2.3257605 33 O -2.7594983 -0.4717565 0.0093916 -0.4584035 -1.3736426 -0.1013847 0.0982668 -0.0892960 -1.2213327 34 O -2.7594983 -0.4717565 -0.0093916 -0.4584035 -1.3736426 0.1013847 -0.0982668 0.0892960 -1.2213327 35 O -2.7594983 0.4717565 0.0093916 0.4584035 -1.3736426 0.1013847 0.0982668 0.0892960 -1.2213327 36 O -2.7594983 0.4717565 -0.0093916 0.4584035 -1.3736426 -0.1013847 -0.0982668 -0.0892960 -1.2213327 37 O -2.8061371 -0.4645675 -0.0690307 -0.4377140 -1.2656106 0.1030995 -0.0927690 0.1147795 -1.1472912 38 O -2.8061371 -0.4645675 0.0690307 -0.4377140 -1.2656106 -0.1030995 0.0927690 -0.1147795 -1.1472912 39 O -2.8061371 0.4645675 -0.0690307 0.4377140 -1.2656106 -0.1030995 -0.0927690 -0.1147795 -1.1472912 40 O -1.1939900 0.3975581 -0.0815763 0.4834079 -2.8238440 0.0158456 -0.0786402 -0.0900728 -1.1345086 41 As 2.7551361 0.0231683 -0.0695615 0.0723659 3.9854337 -0.5945684 -0.1168127 -0.3411619 3.4787904 42 As 2.7551361 0.0231683 0.0695615 0.0723659 3.9854337 0.5945684 0.1168127 0.3411619 3.4787904 43 As 2.7551361 -0.0231683 -0.0695615 -0.0723659 3.9854337 0.5945684 -0.1168127 0.3411619 3.4787904 44 As 2.7551361 -0.0231683 0.0695615 -0.0723659 3.9854337 -0.5945684 0.1168127 -0.3411619 3.4787904 45 As 4.0108348 0.1020432 0.8739429 0.0253826 2.8364744 0.0573522 0.2733978 0.0705000 3.5426527 46 As 4.0108348 0.1020432 -0.8739429 0.0253826 2.8364744 -0.0573522 -0.2733978 -0.0705000 3.5426527 47 As 4.0108348 -0.1020432 0.8739429 -0.0253826 2.8364744 -0.0573522 0.2733978 -0.0705000 3.5426527 48 As 4.0108348 -0.1020432 -0.8739429 -0.0253826 2.8364744 0.0573522 -0.2733978 0.0705000 3.5426527 49 Rb 1.1985997 -0.0550119 0.0098882 -0.0859175 1.4918073 -0.0223298 -0.0131702 -0.0459657 1.1390702 50 Rb 1.1985997 0.0550119 -0.0098882 0.0859175 1.4918073 -0.0223298 0.0131702 -0.0459657 1.1390702 51 Rb 1.1985997 0.0550119 0.0098882 0.0859175 1.4918073 0.0223298 -0.0131702 0.0459657 1.1390702 52 Rb 1.4461492 -0.1092975 -0.0004247 -0.1148024 1.2650699 0.1056239 0.0104938 0.0532907 1.1447035 53 Rb 1.4461492 0.1092975 0.0004247 0.1148024 1.2650699 0.1056239 -0.0104938 0.0532907 1.1447035 54 Rb 1.4461492 -0.1092975 0.0004247 -0.1148024 1.2650699 -0.1056239 -0.0104938 -0.0532907 1.1447035 55 Rb 1.4461492 0.1092975 -0.0004247 0.1148024 1.2650699 -0.1056239 0.0104938 -0.0532907 1.1447035 56 Rb 1.1985997 -0.0550119 -0.0098882 -0.0859175 1.4918073 0.0223298 0.0131702 0.0459657 1.1390702 57 Sn 4.4943339 -0.2920031 0.6669424 0.5607197 3.5426164 -0.2452219 0.2837400 -0.2480279 4.4054601 58 Sn 4.4943339 -0.2920031 -0.6669424 0.5607197 3.5426164 0.2452219 -0.2837400 0.2480279 4.4054601 59 Sn 4.4943339 0.2920031 0.6669424 -0.5607197 3.5426164 0.2452219 0.2837400 0.2480279 4.4054601 60 Sn 3.6104141 0.0158702 0.0266890 -0.0357975 4.5560922 0.7823950 -0.0606863 0.3882428 4.4702774 61 Sn 3.6104141 0.0158702 -0.0266890 -0.0357975 4.5560922 -0.7823950 0.0606863 -0.3882428 4.4702774 62 Sn 3.6104141 -0.0158702 0.0266890 0.0357975 4.5560922 -0.7823950 -0.0606863 -0.3882428 4.4702774 63 Sn 3.6104141 -0.0158702 -0.0266890 0.0357975 4.5560922 0.7823950 0.0606863 0.3882428 4.4702774 64 Sn 4.4943339 0.2920031 -0.6669424 -0.5607197 3.5426164 -0.2452219 -0.2837400 -0.2480279 4.4054601 ---------------------------------------------------------------------------- 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: 9360 Number of blocks in projector: 9360 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) 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) 230 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 222 eigenvectors found. (2) Block: 548 / 548 (2) 274 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 520 eigenvectors found. (1) Complementary block size: 108 (1) Compute compressed projector. (1) Use standard solver. (1) 76 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) 220 eigenvectors found. (2) Block: 500 / 500 (2) 218 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) 220 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 56 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 470 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) 232 eigenvectors found. (2) Block: 548 / 548 (2) 271 eigenvectors found. (2) Complementary block size: 45 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 520 eigenvectors found. (1) Complementary block size: 114 (1) Compute compressed projector. (1) Use standard solver. (1) 82 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) 222 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1000 / 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: 1500 / 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: 2048 / 2048 (2) Block: 250 / 548 (2) 230 eigenvectors found. (2) Block: 548 / 548 (2) 282 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 528 eigenvectors found. (1) Complementary block size: 112 (1) Compute compressed projector. (1) Use standard solver. (1) 80 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 1072 Use submatrix version of eigh solver. (1) Block: 500 / 1072 (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: 1072 / 1072 (2) Block: 250 / 572 (2) 237 eigenvectors found. (2) Block: 500 / 572 (2) 240 eigenvectors found. (2) Block: 572 / 572 (2) 67 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 559 eigenvectors found. (1) Complementary block size: 29 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1072 Use submatrix version of eigh solver. (1) Block: 500 / 1072 (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: 1072 / 1072 (2) Block: 250 / 572 (2) 237 eigenvectors found. (2) Block: 500 / 572 (2) 240 eigenvectors found. (2) Block: 572 / 572 (2) 67 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 559 eigenvectors found. (1) Complementary block size: 29 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1072 Use submatrix version of eigh solver. (1) Block: 500 / 1072 (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: 1072 / 1072 (2) Block: 250 / 572 (2) 237 eigenvectors found. (2) Block: 500 / 572 (2) 240 eigenvectors found. (2) Block: 572 / 572 (2) 67 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 559 eigenvectors found. (1) Complementary block size: 29 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. Tree of FC basis block matrices: - (9360, 9216), data: False |-- (1072, 1056), data: False |-- (1072, 13), data: (1072, 29) @ (29, 13) |-- (572, 559), data: False |-- (572, 15), data: (572, 28) @ (28, 15) |-- (72, 67), data: True |-- (250, 240), data: True |-- (250, 237), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1072, 1056), data: False |-- (1072, 13), data: (1072, 29) @ (29, 13) |-- (572, 559), data: False |-- (572, 15), data: (572, 28) @ (28, 15) |-- (72, 67), data: True |-- (250, 240), data: True |-- (250, 237), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1072, 1056), data: False |-- (1072, 13), data: (1072, 29) @ (29, 13) |-- (572, 559), data: False |-- (572, 15), data: (572, 28) @ (28, 15) |-- (72, 67), data: True |-- (250, 240), data: True |-- (250, 237), 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, 80), data: (2048, 112) @ (112, 80) |-- (548, 528), data: False |-- (548, 16), data: (548, 36) @ (36, 16) |-- (298, 282), data: True |-- (250, 230), 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 |-- (500, 468), data: False |-- (500, 26), data: (500, 58) @ (58, 26) |-- (250, 220), data: True |-- (250, 222), data: True |-- (2048, 2016), data: False |-- (2048, 82), data: (2048, 114) @ (114, 82) |-- (548, 520), data: False |-- (548, 17), data: (548, 45) @ (45, 17) |-- (298, 271), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 20), data: (500, 44) @ (44, 20) |-- (250, 230), data: True |-- (250, 226), data: True |-- (500, 470), data: False |-- (500, 26), data: (500, 56) @ (56, 26) |-- (250, 224), data: True |-- (250, 220), data: True |-- (500, 468), data: False |-- (500, 30), data: (500, 62) @ (62, 30) |-- (250, 218), data: True |-- (250, 220), data: True |-- (2048, 2016), data: False |-- (2048, 76), data: (2048, 108) @ (108, 76) |-- (548, 520), data: False |-- (548, 24), data: (548, 52) @ (52, 24) |-- (298, 274), data: True |-- (250, 222), data: True |-- (500, 480), data: False |-- (500, 16), data: (500, 36) @ (36, 16) |-- (250, 234), data: True |-- (250, 230), 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 ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 100 / 1920 - Time: 4.574 Solver_block: 200 / 1920 - Time: 4.432 Solver_block: 300 / 1920 - Time: 4.503 Solver_block: 400 / 1920 - Time: 4.408 Solver_block: 500 / 1920 - Time: 4.554 Solver_block: 600 / 1920 - Time: 4.391 Solver_block: 700 / 1920 - Time: 4.341 Solver_block: 800 / 1920 - Time: 4.509 Solver_block: 900 / 1920 - Time: 4.482 Solver_block: 1000 / 1920 - Time: 4.522 Solver_block: 1100 / 1920 - Time: 4.530 Solver_block: 1200 / 1920 - Time: 4.379 Solver_block: 1300 / 1920 - Time: 4.675 Solver_block: 1400 / 1920 - Time: 4.470 Solver_block: 1500 / 1920 - Time: 4.440 Solver_block: 1600 / 1920 - Time: 4.603 Solver_block: 1700 / 1920 - Time: 4.594 Solver_block: 1800 / 1920 - Time: 4.526 Solver_block: 1900 / 1920 - Time: 4.530 Solver_block: 1920 / 1920 - Time: 1.338 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 89.179 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) 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: 9360 Number of blocks in projector: 9360 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) 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) 230 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 222 eigenvectors found. (2) Block: 548 / 548 (2) 274 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 520 eigenvectors found. (1) Complementary block size: 108 (1) Compute compressed projector. (1) Use standard solver. (1) 76 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) 220 eigenvectors found. (2) Block: 500 / 500 (2) 218 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) 220 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 56 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 470 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) 232 eigenvectors found. (2) Block: 548 / 548 (2) 271 eigenvectors found. (2) Complementary block size: 45 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 520 eigenvectors found. (1) Complementary block size: 114 (1) Compute compressed projector. (1) Use standard solver. (1) 82 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) 222 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1000 / 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: 1500 / 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: 2048 / 2048 (2) Block: 250 / 548 (2) 230 eigenvectors found. (2) Block: 548 / 548 (2) 282 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 528 eigenvectors found. (1) Complementary block size: 112 (1) Compute compressed projector. (1) Use standard solver. (1) 80 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 1072 Use submatrix version of eigh solver. (1) Block: 500 / 1072 (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: 1072 / 1072 (2) Block: 250 / 572 (2) 237 eigenvectors found. (2) Block: 500 / 572 (2) 240 eigenvectors found. (2) Block: 572 / 572 (2) 67 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 559 eigenvectors found. (1) Complementary block size: 29 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1072 Use submatrix version of eigh solver. (1) Block: 500 / 1072 (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: 1072 / 1072 (2) Block: 250 / 572 (2) 237 eigenvectors found. (2) Block: 500 / 572 (2) 240 eigenvectors found. (2) Block: 572 / 572 (2) 67 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 559 eigenvectors found. (1) Complementary block size: 29 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1072 Use submatrix version of eigh solver. (1) Block: 500 / 1072 (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: 1072 / 1072 (2) Block: 250 / 572 (2) 237 eigenvectors found. (2) Block: 500 / 572 (2) 240 eigenvectors found. (2) Block: 572 / 572 (2) 67 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 559 eigenvectors found. (1) Complementary block size: 29 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. Tree of FC basis block matrices: - (9360, 9216), data: False |-- (1072, 1056), data: False |-- (1072, 13), data: (1072, 29) @ (29, 13) |-- (572, 559), data: False |-- (572, 15), data: (572, 28) @ (28, 15) |-- (72, 67), data: True |-- (250, 240), data: True |-- (250, 237), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1072, 1056), data: False |-- (1072, 13), data: (1072, 29) @ (29, 13) |-- (572, 559), data: False |-- (572, 15), data: (572, 28) @ (28, 15) |-- (72, 67), data: True |-- (250, 240), data: True |-- (250, 237), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1072, 1056), data: False |-- (1072, 13), data: (1072, 29) @ (29, 13) |-- (572, 559), data: False |-- (572, 15), data: (572, 28) @ (28, 15) |-- (72, 67), data: True |-- (250, 240), data: True |-- (250, 237), 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, 80), data: (2048, 112) @ (112, 80) |-- (548, 528), data: False |-- (548, 16), data: (548, 36) @ (36, 16) |-- (298, 282), data: True |-- (250, 230), 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 |-- (500, 468), data: False |-- (500, 26), data: (500, 58) @ (58, 26) |-- (250, 220), data: True |-- (250, 222), data: True |-- (2048, 2016), data: False |-- (2048, 82), data: (2048, 114) @ (114, 82) |-- (548, 520), data: False |-- (548, 17), data: (548, 45) @ (45, 17) |-- (298, 271), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 20), data: (500, 44) @ (44, 20) |-- (250, 230), data: True |-- (250, 226), data: True |-- (500, 470), data: False |-- (500, 26), data: (500, 56) @ (56, 26) |-- (250, 224), data: True |-- (250, 220), data: True |-- (500, 468), data: False |-- (500, 30), data: (500, 62) @ (62, 30) |-- (250, 218), data: True |-- (250, 220), data: True |-- (2048, 2016), data: False |-- (2048, 76), data: (2048, 108) @ (108, 76) |-- (548, 520), data: False |-- (548, 24), data: (548, 52) @ (52, 24) |-- (298, 274), data: True |-- (250, 222), data: True |-- (500, 480), data: False |-- (500, 16), data: (500, 36) @ (36, 16) |-- (250, 234), data: True |-- (250, 230), 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 Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 01:14:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:14:21]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pna2_1 (33) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.673620079999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.824054980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.996767540000000 Atomic positions (fractional): 1 O 0.25651756510970 0.46761103004440 0.87292347461836 15.999 2 O 0.74348243489030 0.53238896995560 0.37292347461837 15.999 3 O 0.75651756510970 0.03238896995560 0.87292347461836 15.999 4 O 0.24348243489030 0.96761103004440 0.37292347461837 15.999 5 O 0.75153360130094 0.97182451047238 0.11017837065115 15.999 6 O 0.24846639869906 0.02817548952762 0.61017837065115 15.999 7 O 0.25153360130094 0.52817548952762 0.11017837065115 15.999 8 O 0.74846639869906 0.47182451047238 0.61017837065115 15.999 9 O 0.23154995817435 0.04660937618656 0.86383019630684 15.999 10 O 0.76845004182565 0.95339062381344 0.36383019630684 15.999 11 O 0.73154995817435 0.45339062381344 0.86383019630684 15.999 12 O 0.26845004182565 0.54660937618656 0.36383019630684 15.999 13 O 0.72210428167135 0.52832714973471 0.12178196501986 15.999 14 O 0.27789571832865 0.47167285026529 0.62178196501986 15.999 15 O 0.22210428167135 0.97167285026529 0.12178196501986 15.999 16 O 0.40072394395203 0.81791656275970 0.21170381072722 15.999 17 O 0.77789571832865 0.02832714973471 0.62178196501986 15.999 18 O 0.89776926357092 0.30399853994125 0.45943053706549 15.999 19 O 0.60223073642908 0.80399853994125 0.95943053706549 15.999 20 O 0.39776926357092 0.19600146005875 0.45943053706549 15.999 21 O 0.60202444782396 0.19228086476229 0.01580986232216 15.999 22 O 0.39797555217604 0.80771913523771 0.51580986232216 15.999 23 O 0.10202444782396 0.30771913523771 0.01580986232216 15.999 24 O 0.89797555217604 0.69228086476229 0.51580986232216 15.999 25 O 0.51078058193333 0.51036739165244 0.11508474215225 15.999 26 O 0.48921941806667 0.48963260834756 0.61508474215225 15.999 27 O 0.01078058193333 0.98963260834756 0.11508474215225 15.999 28 O 0.98921941806667 0.01036739165244 0.61508474215225 15.999 29 O 0.01323714016057 0.02126896226800 0.85939249900964 15.999 30 O 0.98676285983943 0.97873103773200 0.35939249900964 15.999 31 O 0.51323714016057 0.47873103773200 0.85939249900964 15.999 32 O 0.48676285983943 0.52126896226800 0.35939249900964 15.999 33 O 0.59656236915023 0.81136183972054 0.25854065585196 15.999 34 O 0.40343763084977 0.18863816027946 0.75854065585196 15.999 35 O 0.09656236915023 0.68863816027946 0.25854065585196 15.999 36 O 0.90343763084977 0.31136183972054 0.75854065585196 15.999 37 O 0.09927605604797 0.31791656275970 0.71170381072722 15.999 38 O 0.90072394395203 0.68208343724030 0.21170381072722 15.999 39 O 0.59927605604797 0.18208343724030 0.71170381072722 15.999 40 O 0.10223073642908 0.69600146005875 0.95943053706549 15.999 41 As 0.67605394424239 0.99749260806881 0.98813510917211 74.922 42 As 0.32394605575761 0.00250739193119 0.48813510917211 74.922 43 As 0.17605394424239 0.50250739193119 0.98813510917211 74.922 44 As 0.82394605575761 0.49749260806881 0.48813510917211 74.922 45 As 0.00252209906699 0.16722768735500 0.73417457679949 74.922 46 As 0.99747790093301 0.83277231264500 0.23417457679949 74.922 47 As 0.50252209906699 0.33277231264500 0.73417457679949 74.922 48 As 0.49747790093301 0.66722768735500 0.23417457679949 74.922 49 Rb 0.37737025282321 0.77751924572152 0.79196949834252 85.468 50 Rb 0.12262974717679 0.27751924572152 0.29196949834252 85.468 51 Rb 0.87737025282321 0.72248075427848 0.79196949834252 85.468 52 Rb 0.88817853154698 0.31072507936705 0.04779919996419 85.468 53 Rb 0.61182146845302 0.81072507936705 0.54779919996419 85.468 54 Rb 0.11182146845302 0.68927492063295 0.54779919996419 85.468 55 Rb 0.38817853154698 0.18927492063295 0.04779919996419 85.468 56 Rb 0.62262974717679 0.22248075427848 0.29196949834252 85.468 57 Sn 0.75016036606195 0.74607323035686 0.23711733505729 118.710 58 Sn 0.24983963393805 0.25392676964314 0.73711733505729 118.710 59 Sn 0.25016036606195 0.75392676964314 0.23711733505729 118.710 60 Sn 0.62605507762576 0.50081084970177 0.98582810693939 118.710 61 Sn 0.37394492237424 0.49918915029823 0.48582810693939 118.710 62 Sn 0.12605507762576 0.99918915029823 0.98582810693939 118.710 63 Sn 0.87394492237424 0.00081084970177 0.48582810693939 118.710 64 Sn 0.74983963393805 0.24607323035686 0.73711733505729 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.673620079999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.648109959999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.996767540000000 Atomic positions (fractional): 1 O 0.25651756510970 0.23380551502220 0.87292347461836 15.999 > 1 2 O 0.25651756510970 0.73380551502220 0.87292347461836 15.999 > 1 3 O 0.74348243489030 0.26619448497780 0.37292347461837 15.999 > 3 4 O 0.74348243489030 0.76619448497780 0.37292347461837 15.999 > 3 5 O 0.75651756510970 0.01619448497780 0.87292347461836 15.999 > 5 6 O 0.75651756510970 0.51619448497780 0.87292347461836 15.999 > 5 7 O 0.24348243489030 0.48380551502220 0.37292347461837 15.999 > 7 8 O 0.24348243489030 0.98380551502220 0.37292347461837 15.999 > 7 9 O 0.75153360130094 0.48591225523619 0.11017837065115 15.999 > 9 10 O 0.75153360130094 0.98591225523619 0.11017837065115 15.999 > 9 11 O 0.24846639869906 0.01408774476381 0.61017837065115 15.999 > 11 12 O 0.24846639869906 0.51408774476381 0.61017837065115 15.999 > 11 13 O 0.25153360130094 0.26408774476381 0.11017837065115 15.999 > 13 14 O 0.25153360130094 0.76408774476381 0.11017837065115 15.999 > 13 15 O 0.74846639869906 0.23591225523619 0.61017837065115 15.999 > 15 16 O 0.74846639869906 0.73591225523619 0.61017837065115 15.999 > 15 17 O 0.23154995817435 0.02330468809328 0.86383019630684 15.999 > 17 18 O 0.23154995817435 0.52330468809328 0.86383019630684 15.999 > 17 19 O 0.76845004182565 0.47669531190672 0.36383019630684 15.999 > 19 20 O 0.76845004182565 0.97669531190672 0.36383019630684 15.999 > 19 21 O 0.73154995817435 0.22669531190672 0.86383019630684 15.999 > 21 22 O 0.73154995817435 0.72669531190672 0.86383019630684 15.999 > 21 23 O 0.26845004182565 0.27330468809328 0.36383019630684 15.999 > 23 24 O 0.26845004182565 0.77330468809328 0.36383019630684 15.999 > 23 25 O 0.72210428167135 0.26416357486735 0.12178196501986 15.999 > 25 26 O 0.72210428167135 0.76416357486735 0.12178196501986 15.999 > 25 27 O 0.27789571832865 0.23583642513265 0.62178196501986 15.999 > 27 28 O 0.27789571832865 0.73583642513265 0.62178196501986 15.999 > 27 29 O 0.22210428167135 0.48583642513265 0.12178196501986 15.999 > 29 30 O 0.22210428167135 0.98583642513265 0.12178196501986 15.999 > 29 31 O 0.40072394395203 0.40895828137985 0.21170381072722 15.999 > 31 32 O 0.40072394395203 0.90895828137985 0.21170381072722 15.999 > 31 33 O 0.77789571832865 0.01416357486735 0.62178196501986 15.999 > 33 34 O 0.77789571832865 0.51416357486735 0.62178196501986 15.999 > 33 35 O 0.89776926357092 0.15199926997063 0.45943053706549 15.999 > 35 36 O 0.89776926357092 0.65199926997063 0.45943053706549 15.999 > 35 37 O 0.60223073642908 0.40199926997063 0.95943053706549 15.999 > 37 38 O 0.60223073642908 0.90199926997063 0.95943053706549 15.999 > 37 39 O 0.39776926357092 0.09800073002937 0.45943053706549 15.999 > 39 40 O 0.39776926357092 0.59800073002937 0.45943053706549 15.999 > 39 41 O 0.60202444782396 0.09614043238114 0.01580986232216 15.999 > 41 42 O 0.60202444782396 0.59614043238114 0.01580986232216 15.999 > 41 43 O 0.39797555217604 0.40385956761886 0.51580986232216 15.999 > 43 44 O 0.39797555217604 0.90385956761886 0.51580986232216 15.999 > 43 45 O 0.10202444782396 0.15385956761886 0.01580986232216 15.999 > 45 46 O 0.10202444782396 0.65385956761886 0.01580986232216 15.999 > 45 47 O 0.89797555217604 0.34614043238114 0.51580986232216 15.999 > 47 48 O 0.89797555217604 0.84614043238114 0.51580986232216 15.999 > 47 49 O 0.51078058193333 0.25518369582622 0.11508474215225 15.999 > 49 50 O 0.51078058193333 0.75518369582622 0.11508474215225 15.999 > 49 51 O 0.48921941806667 0.24481630417378 0.61508474215225 15.999 > 51 52 O 0.48921941806667 0.74481630417378 0.61508474215225 15.999 > 51 53 O 0.01078058193333 0.49481630417378 0.11508474215225 15.999 > 53 54 O 0.01078058193333 0.99481630417378 0.11508474215225 15.999 > 53 55 O 0.98921941806667 0.00518369582622 0.61508474215225 15.999 > 55 56 O 0.98921941806667 0.50518369582622 0.61508474215225 15.999 > 55 57 O 0.01323714016057 0.01063448113400 0.85939249900964 15.999 > 57 58 O 0.01323714016057 0.51063448113400 0.85939249900964 15.999 > 57 59 O 0.98676285983943 0.48936551886600 0.35939249900964 15.999 > 59 60 O 0.98676285983943 0.98936551886600 0.35939249900964 15.999 > 59 61 O 0.51323714016057 0.23936551886600 0.85939249900964 15.999 > 61 62 O 0.51323714016057 0.73936551886600 0.85939249900964 15.999 > 61 63 O 0.48676285983943 0.26063448113400 0.35939249900964 15.999 > 63 64 O 0.48676285983943 0.76063448113400 0.35939249900964 15.999 > 63 65 O 0.59656236915023 0.40568091986027 0.25854065585196 15.999 > 65 66 O 0.59656236915023 0.90568091986027 0.25854065585196 15.999 > 65 67 O 0.40343763084977 0.09431908013973 0.75854065585196 15.999 > 67 68 O 0.40343763084977 0.59431908013973 0.75854065585196 15.999 > 67 69 O 0.09656236915023 0.34431908013973 0.25854065585196 15.999 > 69 70 O 0.09656236915023 0.84431908013973 0.25854065585196 15.999 > 69 71 O 0.90343763084977 0.15568091986027 0.75854065585196 15.999 > 71 72 O 0.90343763084977 0.65568091986027 0.75854065585196 15.999 > 71 73 O 0.09927605604797 0.15895828137985 0.71170381072722 15.999 > 73 74 O 0.09927605604797 0.65895828137985 0.71170381072722 15.999 > 73 75 O 0.90072394395203 0.34104171862015 0.21170381072722 15.999 > 75 76 O 0.90072394395203 0.84104171862015 0.21170381072722 15.999 > 75 77 O 0.59927605604797 0.09104171862015 0.71170381072722 15.999 > 77 78 O 0.59927605604797 0.59104171862015 0.71170381072722 15.999 > 77 79 O 0.10223073642908 0.34800073002937 0.95943053706549 15.999 > 79 80 O 0.10223073642908 0.84800073002937 0.95943053706549 15.999 > 79 81 As 0.67605394424239 0.49874630403440 0.98813510917211 74.922 > 81 82 As 0.67605394424239 0.99874630403440 0.98813510917211 74.922 > 81 83 As 0.32394605575761 0.00125369596560 0.48813510917211 74.922 > 83 84 As 0.32394605575761 0.50125369596560 0.48813510917211 74.922 > 83 85 As 0.17605394424239 0.25125369596560 0.98813510917211 74.922 > 85 86 As 0.17605394424239 0.75125369596560 0.98813510917211 74.922 > 85 87 As 0.82394605575761 0.24874630403440 0.48813510917211 74.922 > 87 88 As 0.82394605575761 0.74874630403440 0.48813510917211 74.922 > 87 89 As 0.00252209906699 0.08361384367750 0.73417457679949 74.922 > 89 90 As 0.00252209906699 0.58361384367750 0.73417457679949 74.922 > 89 91 As 0.99747790093301 0.41638615632250 0.23417457679949 74.922 > 91 92 As 0.99747790093301 0.91638615632250 0.23417457679949 74.922 > 91 93 As 0.50252209906699 0.16638615632250 0.73417457679949 74.922 > 93 94 As 0.50252209906699 0.66638615632250 0.73417457679949 74.922 > 93 95 As 0.49747790093301 0.33361384367750 0.23417457679949 74.922 > 95 96 As 0.49747790093301 0.83361384367750 0.23417457679949 74.922 > 95 97 Rb 0.37737025282321 0.38875962286076 0.79196949834252 85.468 > 97 98 Rb 0.37737025282321 0.88875962286076 0.79196949834252 85.468 > 97 99 Rb 0.12262974717679 0.13875962286076 0.29196949834252 85.468 > 99 100 Rb 0.12262974717679 0.63875962286076 0.29196949834252 85.468 > 99 101 Rb 0.87737025282321 0.36124037713924 0.79196949834252 85.468 > 101 102 Rb 0.87737025282321 0.86124037713924 0.79196949834252 85.468 > 101 103 Rb 0.88817853154698 0.15536253968352 0.04779919996419 85.468 > 103 104 Rb 0.88817853154698 0.65536253968352 0.04779919996419 85.468 > 103 105 Rb 0.61182146845302 0.40536253968352 0.54779919996419 85.468 > 105 106 Rb 0.61182146845302 0.90536253968352 0.54779919996419 85.468 > 105 107 Rb 0.11182146845302 0.34463746031648 0.54779919996419 85.468 > 107 108 Rb 0.11182146845302 0.84463746031648 0.54779919996419 85.468 > 107 109 Rb 0.38817853154698 0.09463746031648 0.04779919996419 85.468 > 109 110 Rb 0.38817853154698 0.59463746031648 0.04779919996419 85.468 > 109 111 Rb 0.62262974717679 0.11124037713924 0.29196949834252 85.468 > 111 112 Rb 0.62262974717679 0.61124037713924 0.29196949834252 85.468 > 111 113 Sn 0.75016036606195 0.37303661517843 0.23711733505729 118.710 > 113 114 Sn 0.75016036606195 0.87303661517843 0.23711733505729 118.710 > 113 115 Sn 0.24983963393805 0.12696338482157 0.73711733505729 118.710 > 115 116 Sn 0.24983963393805 0.62696338482157 0.73711733505729 118.710 > 115 117 Sn 0.25016036606195 0.37696338482157 0.23711733505729 118.710 > 117 118 Sn 0.25016036606195 0.87696338482157 0.23711733505729 118.710 > 117 119 Sn 0.62605507762576 0.25040542485088 0.98582810693939 118.710 > 119 120 Sn 0.62605507762576 0.75040542485088 0.98582810693939 118.710 > 119 121 Sn 0.37394492237424 0.24959457514912 0.48582810693939 118.710 > 121 122 Sn 0.37394492237424 0.74959457514912 0.48582810693939 118.710 > 121 123 Sn 0.12605507762576 0.49959457514912 0.98582810693939 118.710 > 123 124 Sn 0.12605507762576 0.99959457514912 0.98582810693939 118.710 > 123 125 Sn 0.87394492237424 0.00040542485088 0.48582810693939 118.710 > 125 126 Sn 0.87394492237424 0.50040542485088 0.48582810693939 118.710 > 125 127 Sn 0.74983963393805 0.12303661517843 0.73711733505729 118.710 > 127 128 Sn 0.74983963393805 0.62303661517843 0.73711733505729 118.710 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1795969 0.0000000 0.0000000 0.0000000 3.1743872 0.0000000 0.0000000 0.0000000 3.2788119 -------------------------- Born effective charges -------------------------- 1 O -1.3741495 0.0661718 0.5171781 0.1253821 -1.6197037 -0.6811421 0.7139469 -0.5727044 -2.3050961 2 O -1.3741495 0.0661718 -0.5171781 0.1253821 -1.6197037 0.6811421 -0.7139469 0.5727044 -2.3050961 3 O -1.3741495 -0.0661718 0.5171781 -0.1253821 -1.6197037 0.6811421 0.7139469 0.5727044 -2.3050961 4 O -1.3741495 -0.0661718 -0.5171781 -0.1253821 -1.6197037 -0.6811421 -0.7139469 -0.5727044 -2.3050961 5 O -1.3252124 0.0658729 -0.4296271 0.1284026 -1.6389023 0.7378205 -0.5848211 0.6455591 -2.3130858 6 O -1.3252124 0.0658729 0.4296271 0.1284026 -1.6389023 -0.7378205 0.5848211 -0.6455591 -2.3130858 7 O -1.3252124 -0.0658729 -0.4296271 -0.1284026 -1.6389023 -0.7378205 -0.5848211 -0.6455591 -2.3130858 8 O -1.3252124 -0.0658729 0.4296271 -0.1284026 -1.6389023 0.7378205 0.5848211 0.6455591 -2.3130858 9 O -1.6931413 -0.0939162 0.4465296 -0.1745823 -1.6569527 0.4742313 0.5021046 0.4496412 -2.1281099 10 O -1.6931413 -0.0939162 -0.4465296 -0.1745823 -1.6569527 -0.4742313 -0.5021046 -0.4496412 -2.1281099 11 O -1.6931413 0.0939162 0.4465296 0.1745823 -1.6569527 -0.4742313 0.5021046 -0.4496412 -2.1281099 12 O -1.6931413 0.0939162 -0.4465296 0.1745823 -1.6569527 0.4742313 -0.5021046 0.4496412 -2.1281099 13 O -1.6236507 -0.0814256 -0.3900351 -0.2052107 -1.7105119 -0.5116711 -0.4149672 -0.5044788 -2.1255784 14 O -1.6236507 -0.0814256 0.3900351 -0.2052107 -1.7105119 0.5116711 0.4149672 0.5044788 -2.1255784 15 O -1.6236507 0.0814256 -0.3900351 0.2052107 -1.7105119 0.5116711 -0.4149672 0.5044788 -2.1255784 16 O -2.8061371 0.4645675 0.0690307 0.4377140 -1.2656106 0.1030995 0.0927690 0.1147795 -1.1472912 17 O -1.6236507 0.0814256 0.3900351 0.2052107 -1.7105119 -0.5116711 0.4149672 -0.5044788 -2.1255784 18 O -1.1939900 0.3975581 0.0815763 0.4834079 -2.8238440 -0.0158456 0.0786402 0.0900728 -1.1345086 19 O -1.1939900 -0.3975581 -0.0815763 -0.4834079 -2.8238440 -0.0158456 -0.0786402 0.0900728 -1.1345086 20 O -1.1939900 -0.3975581 0.0815763 -0.4834079 -2.8238440 0.0158456 0.0786402 -0.0900728 -1.1345086 21 O -1.3441793 0.4125472 0.0993715 0.4974144 -2.7479611 -0.0265693 0.0980063 0.1090754 -1.2475142 22 O -1.3441793 0.4125472 -0.0993715 0.4974144 -2.7479611 0.0265693 -0.0980063 -0.1090754 -1.2475142 23 O -1.3441793 -0.4125472 0.0993715 -0.4974144 -2.7479611 0.0265693 0.0980063 -0.1090754 -1.2475142 24 O -1.3441793 -0.4125472 -0.0993715 -0.4974144 -2.7479611 -0.0265693 -0.0980063 0.1090754 -1.2475142 25 O -1.6843039 0.2370006 0.8091126 0.0595618 -1.4615656 -0.5570321 0.5196829 -0.7228378 -2.2326770 26 O -1.6843039 0.2370006 -0.8091126 0.0595618 -1.4615656 0.5570321 -0.5196829 0.7228378 -2.2326770 27 O -1.6843039 -0.2370006 0.8091126 -0.0595618 -1.4615656 0.5570321 0.5196829 0.7228378 -2.2326770 28 O -1.6843039 -0.2370006 -0.8091126 -0.0595618 -1.4615656 -0.5570321 -0.5196829 -0.7228378 -2.2326770 29 O -1.7112054 0.2156060 -0.9301819 0.0150229 -1.3787995 0.4733486 -0.5714004 0.6244814 -2.3257605 30 O -1.7112054 0.2156060 0.9301819 0.0150229 -1.3787995 -0.4733486 0.5714004 -0.6244814 -2.3257605 31 O -1.7112054 -0.2156060 -0.9301819 -0.0150229 -1.3787995 -0.4733486 -0.5714004 -0.6244814 -2.3257605 32 O -1.7112054 -0.2156060 0.9301819 -0.0150229 -1.3787995 0.4733486 0.5714004 0.6244814 -2.3257605 33 O -2.7594983 -0.4717565 0.0093916 -0.4584035 -1.3736426 -0.1013847 0.0982668 -0.0892960 -1.2213327 34 O -2.7594983 -0.4717565 -0.0093916 -0.4584035 -1.3736426 0.1013847 -0.0982668 0.0892960 -1.2213327 35 O -2.7594983 0.4717565 0.0093916 0.4584035 -1.3736426 0.1013847 0.0982668 0.0892960 -1.2213327 36 O -2.7594983 0.4717565 -0.0093916 0.4584035 -1.3736426 -0.1013847 -0.0982668 -0.0892960 -1.2213327 37 O -2.8061371 -0.4645675 -0.0690307 -0.4377140 -1.2656106 0.1030995 -0.0927690 0.1147795 -1.1472912 38 O -2.8061371 -0.4645675 0.0690307 -0.4377140 -1.2656106 -0.1030995 0.0927690 -0.1147795 -1.1472912 39 O -2.8061371 0.4645675 -0.0690307 0.4377140 -1.2656106 -0.1030995 -0.0927690 -0.1147795 -1.1472912 40 O -1.1939900 0.3975581 -0.0815763 0.4834079 -2.8238440 0.0158456 -0.0786402 -0.0900728 -1.1345086 41 As 2.7551361 0.0231683 -0.0695615 0.0723659 3.9854337 -0.5945684 -0.1168127 -0.3411619 3.4787904 42 As 2.7551361 0.0231683 0.0695615 0.0723659 3.9854337 0.5945684 0.1168127 0.3411619 3.4787904 43 As 2.7551361 -0.0231683 -0.0695615 -0.0723659 3.9854337 0.5945684 -0.1168127 0.3411619 3.4787904 44 As 2.7551361 -0.0231683 0.0695615 -0.0723659 3.9854337 -0.5945684 0.1168127 -0.3411619 3.4787904 45 As 4.0108348 0.1020432 0.8739429 0.0253826 2.8364744 0.0573522 0.2733978 0.0705000 3.5426527 46 As 4.0108348 0.1020432 -0.8739429 0.0253826 2.8364744 -0.0573522 -0.2733978 -0.0705000 3.5426527 47 As 4.0108348 -0.1020432 0.8739429 -0.0253826 2.8364744 -0.0573522 0.2733978 -0.0705000 3.5426527 48 As 4.0108348 -0.1020432 -0.8739429 -0.0253826 2.8364744 0.0573522 -0.2733978 0.0705000 3.5426527 49 Rb 1.1985997 -0.0550119 0.0098882 -0.0859175 1.4918073 -0.0223298 -0.0131702 -0.0459657 1.1390702 50 Rb 1.1985997 0.0550119 -0.0098882 0.0859175 1.4918073 -0.0223298 0.0131702 -0.0459657 1.1390702 51 Rb 1.1985997 0.0550119 0.0098882 0.0859175 1.4918073 0.0223298 -0.0131702 0.0459657 1.1390702 52 Rb 1.4461492 -0.1092975 -0.0004247 -0.1148024 1.2650699 0.1056239 0.0104938 0.0532907 1.1447035 53 Rb 1.4461492 0.1092975 0.0004247 0.1148024 1.2650699 0.1056239 -0.0104938 0.0532907 1.1447035 54 Rb 1.4461492 -0.1092975 0.0004247 -0.1148024 1.2650699 -0.1056239 -0.0104938 -0.0532907 1.1447035 55 Rb 1.4461492 0.1092975 -0.0004247 0.1148024 1.2650699 -0.1056239 0.0104938 -0.0532907 1.1447035 56 Rb 1.1985997 -0.0550119 -0.0098882 -0.0859175 1.4918073 0.0223298 0.0131702 0.0459657 1.1390702 57 Sn 4.4943339 -0.2920031 0.6669424 0.5607197 3.5426164 -0.2452219 0.2837400 -0.2480279 4.4054601 58 Sn 4.4943339 -0.2920031 -0.6669424 0.5607197 3.5426164 0.2452219 -0.2837400 0.2480279 4.4054601 59 Sn 4.4943339 0.2920031 0.6669424 -0.5607197 3.5426164 0.2452219 0.2837400 0.2480279 4.4054601 60 Sn 3.6104141 0.0158702 0.0266890 -0.0357975 4.5560922 0.7823950 -0.0606863 0.3882428 4.4702774 61 Sn 3.6104141 0.0158702 -0.0266890 -0.0357975 4.5560922 -0.7823950 0.0606863 -0.3882428 4.4702774 62 Sn 3.6104141 -0.0158702 0.0266890 0.0357975 4.5560922 -0.7823950 -0.0606863 -0.3882428 4.4702774 63 Sn 3.6104141 -0.0158702 -0.0266890 0.0357975 4.5560922 0.7823950 0.0606863 0.3882428 4.4702774 64 Sn 4.4943339 0.2920031 -0.6669424 -0.5607197 3.5426164 -0.2452219 -0.2837400 -0.2480279 4.4054601 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 31, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 35, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 103, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 119, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zyz) -0.00000000 (zyz) -0.00000000 (zzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) 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 01:16:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:16:05]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pna2_1 (33) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.673620079999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.824054980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.996767540000000 Atomic positions (fractional): 1 O 0.25651756510970 0.46761103004440 0.87292347461836 15.999 2 O 0.74348243489030 0.53238896995560 0.37292347461837 15.999 3 O 0.75651756510970 0.03238896995560 0.87292347461836 15.999 4 O 0.24348243489030 0.96761103004440 0.37292347461837 15.999 5 O 0.75153360130094 0.97182451047238 0.11017837065115 15.999 6 O 0.24846639869906 0.02817548952762 0.61017837065115 15.999 7 O 0.25153360130094 0.52817548952762 0.11017837065115 15.999 8 O 0.74846639869906 0.47182451047238 0.61017837065115 15.999 9 O 0.23154995817435 0.04660937618656 0.86383019630684 15.999 10 O 0.76845004182565 0.95339062381344 0.36383019630684 15.999 11 O 0.73154995817435 0.45339062381344 0.86383019630684 15.999 12 O 0.26845004182565 0.54660937618656 0.36383019630684 15.999 13 O 0.72210428167135 0.52832714973471 0.12178196501986 15.999 14 O 0.27789571832865 0.47167285026529 0.62178196501986 15.999 15 O 0.22210428167135 0.97167285026529 0.12178196501986 15.999 16 O 0.40072394395203 0.81791656275970 0.21170381072722 15.999 17 O 0.77789571832865 0.02832714973471 0.62178196501986 15.999 18 O 0.89776926357092 0.30399853994125 0.45943053706549 15.999 19 O 0.60223073642908 0.80399853994125 0.95943053706549 15.999 20 O 0.39776926357092 0.19600146005875 0.45943053706549 15.999 21 O 0.60202444782396 0.19228086476229 0.01580986232216 15.999 22 O 0.39797555217604 0.80771913523771 0.51580986232216 15.999 23 O 0.10202444782396 0.30771913523771 0.01580986232216 15.999 24 O 0.89797555217604 0.69228086476229 0.51580986232216 15.999 25 O 0.51078058193333 0.51036739165244 0.11508474215225 15.999 26 O 0.48921941806667 0.48963260834756 0.61508474215225 15.999 27 O 0.01078058193333 0.98963260834756 0.11508474215225 15.999 28 O 0.98921941806667 0.01036739165244 0.61508474215225 15.999 29 O 0.01323714016057 0.02126896226800 0.85939249900964 15.999 30 O 0.98676285983943 0.97873103773200 0.35939249900964 15.999 31 O 0.51323714016057 0.47873103773200 0.85939249900964 15.999 32 O 0.48676285983943 0.52126896226800 0.35939249900964 15.999 33 O 0.59656236915023 0.81136183972054 0.25854065585196 15.999 34 O 0.40343763084977 0.18863816027946 0.75854065585196 15.999 35 O 0.09656236915023 0.68863816027946 0.25854065585196 15.999 36 O 0.90343763084977 0.31136183972054 0.75854065585196 15.999 37 O 0.09927605604797 0.31791656275970 0.71170381072722 15.999 38 O 0.90072394395203 0.68208343724030 0.21170381072722 15.999 39 O 0.59927605604797 0.18208343724030 0.71170381072722 15.999 40 O 0.10223073642908 0.69600146005875 0.95943053706549 15.999 41 As 0.67605394424239 0.99749260806881 0.98813510917211 74.922 42 As 0.32394605575761 0.00250739193119 0.48813510917211 74.922 43 As 0.17605394424239 0.50250739193119 0.98813510917211 74.922 44 As 0.82394605575761 0.49749260806881 0.48813510917211 74.922 45 As 0.00252209906699 0.16722768735500 0.73417457679949 74.922 46 As 0.99747790093301 0.83277231264500 0.23417457679949 74.922 47 As 0.50252209906699 0.33277231264500 0.73417457679949 74.922 48 As 0.49747790093301 0.66722768735500 0.23417457679949 74.922 49 Rb 0.37737025282321 0.77751924572152 0.79196949834252 85.468 50 Rb 0.12262974717679 0.27751924572152 0.29196949834252 85.468 51 Rb 0.87737025282321 0.72248075427848 0.79196949834252 85.468 52 Rb 0.88817853154698 0.31072507936705 0.04779919996419 85.468 53 Rb 0.61182146845302 0.81072507936705 0.54779919996419 85.468 54 Rb 0.11182146845302 0.68927492063295 0.54779919996419 85.468 55 Rb 0.38817853154698 0.18927492063295 0.04779919996419 85.468 56 Rb 0.62262974717679 0.22248075427848 0.29196949834252 85.468 57 Sn 0.75016036606195 0.74607323035686 0.23711733505729 118.710 58 Sn 0.24983963393805 0.25392676964314 0.73711733505729 118.710 59 Sn 0.25016036606195 0.75392676964314 0.23711733505729 118.710 60 Sn 0.62605507762576 0.50081084970177 0.98582810693939 118.710 61 Sn 0.37394492237424 0.49918915029823 0.48582810693939 118.710 62 Sn 0.12605507762576 0.99918915029823 0.98582810693939 118.710 63 Sn 0.87394492237424 0.00081084970177 0.48582810693939 118.710 64 Sn 0.74983963393805 0.24607323035686 0.73711733505729 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.673620079999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.648109959999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.996767540000000 Atomic positions (fractional): 1 O 0.25651756510970 0.23380551502220 0.87292347461836 15.999 > 1 2 O 0.25651756510970 0.73380551502220 0.87292347461836 15.999 > 1 3 O 0.74348243489030 0.26619448497780 0.37292347461837 15.999 > 3 4 O 0.74348243489030 0.76619448497780 0.37292347461837 15.999 > 3 5 O 0.75651756510970 0.01619448497780 0.87292347461836 15.999 > 5 6 O 0.75651756510970 0.51619448497780 0.87292347461836 15.999 > 5 7 O 0.24348243489030 0.48380551502220 0.37292347461837 15.999 > 7 8 O 0.24348243489030 0.98380551502220 0.37292347461837 15.999 > 7 9 O 0.75153360130094 0.48591225523619 0.11017837065115 15.999 > 9 10 O 0.75153360130094 0.98591225523619 0.11017837065115 15.999 > 9 11 O 0.24846639869906 0.01408774476381 0.61017837065115 15.999 > 11 12 O 0.24846639869906 0.51408774476381 0.61017837065115 15.999 > 11 13 O 0.25153360130094 0.26408774476381 0.11017837065115 15.999 > 13 14 O 0.25153360130094 0.76408774476381 0.11017837065115 15.999 > 13 15 O 0.74846639869906 0.23591225523619 0.61017837065115 15.999 > 15 16 O 0.74846639869906 0.73591225523619 0.61017837065115 15.999 > 15 17 O 0.23154995817435 0.02330468809328 0.86383019630684 15.999 > 17 18 O 0.23154995817435 0.52330468809328 0.86383019630684 15.999 > 17 19 O 0.76845004182565 0.47669531190672 0.36383019630684 15.999 > 19 20 O 0.76845004182565 0.97669531190672 0.36383019630684 15.999 > 19 21 O 0.73154995817435 0.22669531190672 0.86383019630684 15.999 > 21 22 O 0.73154995817435 0.72669531190672 0.86383019630684 15.999 > 21 23 O 0.26845004182565 0.27330468809328 0.36383019630684 15.999 > 23 24 O 0.26845004182565 0.77330468809328 0.36383019630684 15.999 > 23 25 O 0.72210428167135 0.26416357486735 0.12178196501986 15.999 > 25 26 O 0.72210428167135 0.76416357486735 0.12178196501986 15.999 > 25 27 O 0.27789571832865 0.23583642513265 0.62178196501986 15.999 > 27 28 O 0.27789571832865 0.73583642513265 0.62178196501986 15.999 > 27 29 O 0.22210428167135 0.48583642513265 0.12178196501986 15.999 > 29 30 O 0.22210428167135 0.98583642513265 0.12178196501986 15.999 > 29 31 O 0.40072394395203 0.40895828137985 0.21170381072722 15.999 > 31 32 O 0.40072394395203 0.90895828137985 0.21170381072722 15.999 > 31 33 O 0.77789571832865 0.01416357486735 0.62178196501986 15.999 > 33 34 O 0.77789571832865 0.51416357486735 0.62178196501986 15.999 > 33 35 O 0.89776926357092 0.15199926997063 0.45943053706549 15.999 > 35 36 O 0.89776926357092 0.65199926997063 0.45943053706549 15.999 > 35 37 O 0.60223073642908 0.40199926997063 0.95943053706549 15.999 > 37 38 O 0.60223073642908 0.90199926997063 0.95943053706549 15.999 > 37 39 O 0.39776926357092 0.09800073002937 0.45943053706549 15.999 > 39 40 O 0.39776926357092 0.59800073002937 0.45943053706549 15.999 > 39 41 O 0.60202444782396 0.09614043238114 0.01580986232216 15.999 > 41 42 O 0.60202444782396 0.59614043238114 0.01580986232216 15.999 > 41 43 O 0.39797555217604 0.40385956761886 0.51580986232216 15.999 > 43 44 O 0.39797555217604 0.90385956761886 0.51580986232216 15.999 > 43 45 O 0.10202444782396 0.15385956761886 0.01580986232216 15.999 > 45 46 O 0.10202444782396 0.65385956761886 0.01580986232216 15.999 > 45 47 O 0.89797555217604 0.34614043238114 0.51580986232216 15.999 > 47 48 O 0.89797555217604 0.84614043238114 0.51580986232216 15.999 > 47 49 O 0.51078058193333 0.25518369582622 0.11508474215225 15.999 > 49 50 O 0.51078058193333 0.75518369582622 0.11508474215225 15.999 > 49 51 O 0.48921941806667 0.24481630417378 0.61508474215225 15.999 > 51 52 O 0.48921941806667 0.74481630417378 0.61508474215225 15.999 > 51 53 O 0.01078058193333 0.49481630417378 0.11508474215225 15.999 > 53 54 O 0.01078058193333 0.99481630417378 0.11508474215225 15.999 > 53 55 O 0.98921941806667 0.00518369582622 0.61508474215225 15.999 > 55 56 O 0.98921941806667 0.50518369582622 0.61508474215225 15.999 > 55 57 O 0.01323714016057 0.01063448113400 0.85939249900964 15.999 > 57 58 O 0.01323714016057 0.51063448113400 0.85939249900964 15.999 > 57 59 O 0.98676285983943 0.48936551886600 0.35939249900964 15.999 > 59 60 O 0.98676285983943 0.98936551886600 0.35939249900964 15.999 > 59 61 O 0.51323714016057 0.23936551886600 0.85939249900964 15.999 > 61 62 O 0.51323714016057 0.73936551886600 0.85939249900964 15.999 > 61 63 O 0.48676285983943 0.26063448113400 0.35939249900964 15.999 > 63 64 O 0.48676285983943 0.76063448113400 0.35939249900964 15.999 > 63 65 O 0.59656236915023 0.40568091986027 0.25854065585196 15.999 > 65 66 O 0.59656236915023 0.90568091986027 0.25854065585196 15.999 > 65 67 O 0.40343763084977 0.09431908013973 0.75854065585196 15.999 > 67 68 O 0.40343763084977 0.59431908013973 0.75854065585196 15.999 > 67 69 O 0.09656236915023 0.34431908013973 0.25854065585196 15.999 > 69 70 O 0.09656236915023 0.84431908013973 0.25854065585196 15.999 > 69 71 O 0.90343763084977 0.15568091986027 0.75854065585196 15.999 > 71 72 O 0.90343763084977 0.65568091986027 0.75854065585196 15.999 > 71 73 O 0.09927605604797 0.15895828137985 0.71170381072722 15.999 > 73 74 O 0.09927605604797 0.65895828137985 0.71170381072722 15.999 > 73 75 O 0.90072394395203 0.34104171862015 0.21170381072722 15.999 > 75 76 O 0.90072394395203 0.84104171862015 0.21170381072722 15.999 > 75 77 O 0.59927605604797 0.09104171862015 0.71170381072722 15.999 > 77 78 O 0.59927605604797 0.59104171862015 0.71170381072722 15.999 > 77 79 O 0.10223073642908 0.34800073002937 0.95943053706549 15.999 > 79 80 O 0.10223073642908 0.84800073002937 0.95943053706549 15.999 > 79 81 As 0.67605394424239 0.49874630403440 0.98813510917211 74.922 > 81 82 As 0.67605394424239 0.99874630403440 0.98813510917211 74.922 > 81 83 As 0.32394605575761 0.00125369596560 0.48813510917211 74.922 > 83 84 As 0.32394605575761 0.50125369596560 0.48813510917211 74.922 > 83 85 As 0.17605394424239 0.25125369596560 0.98813510917211 74.922 > 85 86 As 0.17605394424239 0.75125369596560 0.98813510917211 74.922 > 85 87 As 0.82394605575761 0.24874630403440 0.48813510917211 74.922 > 87 88 As 0.82394605575761 0.74874630403440 0.48813510917211 74.922 > 87 89 As 0.00252209906699 0.08361384367750 0.73417457679949 74.922 > 89 90 As 0.00252209906699 0.58361384367750 0.73417457679949 74.922 > 89 91 As 0.99747790093301 0.41638615632250 0.23417457679949 74.922 > 91 92 As 0.99747790093301 0.91638615632250 0.23417457679949 74.922 > 91 93 As 0.50252209906699 0.16638615632250 0.73417457679949 74.922 > 93 94 As 0.50252209906699 0.66638615632250 0.73417457679949 74.922 > 93 95 As 0.49747790093301 0.33361384367750 0.23417457679949 74.922 > 95 96 As 0.49747790093301 0.83361384367750 0.23417457679949 74.922 > 95 97 Rb 0.37737025282321 0.38875962286076 0.79196949834252 85.468 > 97 98 Rb 0.37737025282321 0.88875962286076 0.79196949834252 85.468 > 97 99 Rb 0.12262974717679 0.13875962286076 0.29196949834252 85.468 > 99 100 Rb 0.12262974717679 0.63875962286076 0.29196949834252 85.468 > 99 101 Rb 0.87737025282321 0.36124037713924 0.79196949834252 85.468 > 101 102 Rb 0.87737025282321 0.86124037713924 0.79196949834252 85.468 > 101 103 Rb 0.88817853154698 0.15536253968352 0.04779919996419 85.468 > 103 104 Rb 0.88817853154698 0.65536253968352 0.04779919996419 85.468 > 103 105 Rb 0.61182146845302 0.40536253968352 0.54779919996419 85.468 > 105 106 Rb 0.61182146845302 0.90536253968352 0.54779919996419 85.468 > 105 107 Rb 0.11182146845302 0.34463746031648 0.54779919996419 85.468 > 107 108 Rb 0.11182146845302 0.84463746031648 0.54779919996419 85.468 > 107 109 Rb 0.38817853154698 0.09463746031648 0.04779919996419 85.468 > 109 110 Rb 0.38817853154698 0.59463746031648 0.04779919996419 85.468 > 109 111 Rb 0.62262974717679 0.11124037713924 0.29196949834252 85.468 > 111 112 Rb 0.62262974717679 0.61124037713924 0.29196949834252 85.468 > 111 113 Sn 0.75016036606195 0.37303661517843 0.23711733505729 118.710 > 113 114 Sn 0.75016036606195 0.87303661517843 0.23711733505729 118.710 > 113 115 Sn 0.24983963393805 0.12696338482157 0.73711733505729 118.710 > 115 116 Sn 0.24983963393805 0.62696338482157 0.73711733505729 118.710 > 115 117 Sn 0.25016036606195 0.37696338482157 0.23711733505729 118.710 > 117 118 Sn 0.25016036606195 0.87696338482157 0.23711733505729 118.710 > 117 119 Sn 0.62605507762576 0.25040542485088 0.98582810693939 118.710 > 119 120 Sn 0.62605507762576 0.75040542485088 0.98582810693939 118.710 > 119 121 Sn 0.37394492237424 0.24959457514912 0.48582810693939 118.710 > 121 122 Sn 0.37394492237424 0.74959457514912 0.48582810693939 118.710 > 121 123 Sn 0.12605507762576 0.49959457514912 0.98582810693939 118.710 > 123 124 Sn 0.12605507762576 0.99959457514912 0.98582810693939 118.710 > 123 125 Sn 0.87394492237424 0.00040542485088 0.48582810693939 118.710 > 125 126 Sn 0.87394492237424 0.50040542485088 0.48582810693939 118.710 > 125 127 Sn 0.74983963393805 0.12303661517843 0.73711733505729 118.710 > 127 128 Sn 0.74983963393805 0.62303661517843 0.73711733505729 118.710 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1795969 0.0000000 0.0000000 0.0000000 3.1743872 0.0000000 0.0000000 0.0000000 3.2788119 -------------------------- Born effective charges -------------------------- 1 O -1.3741495 0.0661718 0.5171781 0.1253821 -1.6197037 -0.6811421 0.7139469 -0.5727044 -2.3050961 2 O -1.3741495 0.0661718 -0.5171781 0.1253821 -1.6197037 0.6811421 -0.7139469 0.5727044 -2.3050961 3 O -1.3741495 -0.0661718 0.5171781 -0.1253821 -1.6197037 0.6811421 0.7139469 0.5727044 -2.3050961 4 O -1.3741495 -0.0661718 -0.5171781 -0.1253821 -1.6197037 -0.6811421 -0.7139469 -0.5727044 -2.3050961 5 O -1.3252124 0.0658729 -0.4296271 0.1284026 -1.6389023 0.7378205 -0.5848211 0.6455591 -2.3130858 6 O -1.3252124 0.0658729 0.4296271 0.1284026 -1.6389023 -0.7378205 0.5848211 -0.6455591 -2.3130858 7 O -1.3252124 -0.0658729 -0.4296271 -0.1284026 -1.6389023 -0.7378205 -0.5848211 -0.6455591 -2.3130858 8 O -1.3252124 -0.0658729 0.4296271 -0.1284026 -1.6389023 0.7378205 0.5848211 0.6455591 -2.3130858 9 O -1.6931413 -0.0939162 0.4465296 -0.1745823 -1.6569527 0.4742313 0.5021046 0.4496412 -2.1281099 10 O -1.6931413 -0.0939162 -0.4465296 -0.1745823 -1.6569527 -0.4742313 -0.5021046 -0.4496412 -2.1281099 11 O -1.6931413 0.0939162 0.4465296 0.1745823 -1.6569527 -0.4742313 0.5021046 -0.4496412 -2.1281099 12 O -1.6931413 0.0939162 -0.4465296 0.1745823 -1.6569527 0.4742313 -0.5021046 0.4496412 -2.1281099 13 O -1.6236507 -0.0814256 -0.3900351 -0.2052107 -1.7105119 -0.5116711 -0.4149672 -0.5044788 -2.1255784 14 O -1.6236507 -0.0814256 0.3900351 -0.2052107 -1.7105119 0.5116711 0.4149672 0.5044788 -2.1255784 15 O -1.6236507 0.0814256 -0.3900351 0.2052107 -1.7105119 0.5116711 -0.4149672 0.5044788 -2.1255784 16 O -2.8061371 0.4645675 0.0690307 0.4377140 -1.2656106 0.1030995 0.0927690 0.1147795 -1.1472912 17 O -1.6236507 0.0814256 0.3900351 0.2052107 -1.7105119 -0.5116711 0.4149672 -0.5044788 -2.1255784 18 O -1.1939900 0.3975581 0.0815763 0.4834079 -2.8238440 -0.0158456 0.0786402 0.0900728 -1.1345086 19 O -1.1939900 -0.3975581 -0.0815763 -0.4834079 -2.8238440 -0.0158456 -0.0786402 0.0900728 -1.1345086 20 O -1.1939900 -0.3975581 0.0815763 -0.4834079 -2.8238440 0.0158456 0.0786402 -0.0900728 -1.1345086 21 O -1.3441793 0.4125472 0.0993715 0.4974144 -2.7479611 -0.0265693 0.0980063 0.1090754 -1.2475142 22 O -1.3441793 0.4125472 -0.0993715 0.4974144 -2.7479611 0.0265693 -0.0980063 -0.1090754 -1.2475142 23 O -1.3441793 -0.4125472 0.0993715 -0.4974144 -2.7479611 0.0265693 0.0980063 -0.1090754 -1.2475142 24 O -1.3441793 -0.4125472 -0.0993715 -0.4974144 -2.7479611 -0.0265693 -0.0980063 0.1090754 -1.2475142 25 O -1.6843039 0.2370006 0.8091126 0.0595618 -1.4615656 -0.5570321 0.5196829 -0.7228378 -2.2326770 26 O -1.6843039 0.2370006 -0.8091126 0.0595618 -1.4615656 0.5570321 -0.5196829 0.7228378 -2.2326770 27 O -1.6843039 -0.2370006 0.8091126 -0.0595618 -1.4615656 0.5570321 0.5196829 0.7228378 -2.2326770 28 O -1.6843039 -0.2370006 -0.8091126 -0.0595618 -1.4615656 -0.5570321 -0.5196829 -0.7228378 -2.2326770 29 O -1.7112054 0.2156060 -0.9301819 0.0150229 -1.3787995 0.4733486 -0.5714004 0.6244814 -2.3257605 30 O -1.7112054 0.2156060 0.9301819 0.0150229 -1.3787995 -0.4733486 0.5714004 -0.6244814 -2.3257605 31 O -1.7112054 -0.2156060 -0.9301819 -0.0150229 -1.3787995 -0.4733486 -0.5714004 -0.6244814 -2.3257605 32 O -1.7112054 -0.2156060 0.9301819 -0.0150229 -1.3787995 0.4733486 0.5714004 0.6244814 -2.3257605 33 O -2.7594983 -0.4717565 0.0093916 -0.4584035 -1.3736426 -0.1013847 0.0982668 -0.0892960 -1.2213327 34 O -2.7594983 -0.4717565 -0.0093916 -0.4584035 -1.3736426 0.1013847 -0.0982668 0.0892960 -1.2213327 35 O -2.7594983 0.4717565 0.0093916 0.4584035 -1.3736426 0.1013847 0.0982668 0.0892960 -1.2213327 36 O -2.7594983 0.4717565 -0.0093916 0.4584035 -1.3736426 -0.1013847 -0.0982668 -0.0892960 -1.2213327 37 O -2.8061371 -0.4645675 -0.0690307 -0.4377140 -1.2656106 0.1030995 -0.0927690 0.1147795 -1.1472912 38 O -2.8061371 -0.4645675 0.0690307 -0.4377140 -1.2656106 -0.1030995 0.0927690 -0.1147795 -1.1472912 39 O -2.8061371 0.4645675 -0.0690307 0.4377140 -1.2656106 -0.1030995 -0.0927690 -0.1147795 -1.1472912 40 O -1.1939900 0.3975581 -0.0815763 0.4834079 -2.8238440 0.0158456 -0.0786402 -0.0900728 -1.1345086 41 As 2.7551361 0.0231683 -0.0695615 0.0723659 3.9854337 -0.5945684 -0.1168127 -0.3411619 3.4787904 42 As 2.7551361 0.0231683 0.0695615 0.0723659 3.9854337 0.5945684 0.1168127 0.3411619 3.4787904 43 As 2.7551361 -0.0231683 -0.0695615 -0.0723659 3.9854337 0.5945684 -0.1168127 0.3411619 3.4787904 44 As 2.7551361 -0.0231683 0.0695615 -0.0723659 3.9854337 -0.5945684 0.1168127 -0.3411619 3.4787904 45 As 4.0108348 0.1020432 0.8739429 0.0253826 2.8364744 0.0573522 0.2733978 0.0705000 3.5426527 46 As 4.0108348 0.1020432 -0.8739429 0.0253826 2.8364744 -0.0573522 -0.2733978 -0.0705000 3.5426527 47 As 4.0108348 -0.1020432 0.8739429 -0.0253826 2.8364744 -0.0573522 0.2733978 -0.0705000 3.5426527 48 As 4.0108348 -0.1020432 -0.8739429 -0.0253826 2.8364744 0.0573522 -0.2733978 0.0705000 3.5426527 49 Rb 1.1985997 -0.0550119 0.0098882 -0.0859175 1.4918073 -0.0223298 -0.0131702 -0.0459657 1.1390702 50 Rb 1.1985997 0.0550119 -0.0098882 0.0859175 1.4918073 -0.0223298 0.0131702 -0.0459657 1.1390702 51 Rb 1.1985997 0.0550119 0.0098882 0.0859175 1.4918073 0.0223298 -0.0131702 0.0459657 1.1390702 52 Rb 1.4461492 -0.1092975 -0.0004247 -0.1148024 1.2650699 0.1056239 0.0104938 0.0532907 1.1447035 53 Rb 1.4461492 0.1092975 0.0004247 0.1148024 1.2650699 0.1056239 -0.0104938 0.0532907 1.1447035 54 Rb 1.4461492 -0.1092975 0.0004247 -0.1148024 1.2650699 -0.1056239 -0.0104938 -0.0532907 1.1447035 55 Rb 1.4461492 0.1092975 -0.0004247 0.1148024 1.2650699 -0.1056239 0.0104938 -0.0532907 1.1447035 56 Rb 1.1985997 -0.0550119 -0.0098882 -0.0859175 1.4918073 0.0223298 0.0131702 0.0459657 1.1390702 57 Sn 4.4943339 -0.2920031 0.6669424 0.5607197 3.5426164 -0.2452219 0.2837400 -0.2480279 4.4054601 58 Sn 4.4943339 -0.2920031 -0.6669424 0.5607197 3.5426164 0.2452219 -0.2837400 0.2480279 4.4054601 59 Sn 4.4943339 0.2920031 0.6669424 -0.5607197 3.5426164 0.2452219 0.2837400 0.2480279 4.4054601 60 Sn 3.6104141 0.0158702 0.0266890 -0.0357975 4.5560922 0.7823950 -0.0606863 0.3882428 4.4702774 61 Sn 3.6104141 0.0158702 -0.0266890 -0.0357975 4.5560922 -0.7823950 0.0606863 -0.3882428 4.4702774 62 Sn 3.6104141 -0.0158702 0.0266890 0.0357975 4.5560922 -0.7823950 -0.0606863 -0.3882428 4.4702774 63 Sn 3.6104141 -0.0158702 -0.0266890 0.0357975 4.5560922 0.7823950 0.0606863 0.3882428 4.4702774 64 Sn 4.4943339 0.2920031 -0.6669424 -0.5607197 3.5426164 -0.2452219 -0.2837400 -0.2480279 4.4054601 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zyz) -0.00000000 (zyz) -0.00000000 (zzy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 7 5 ] 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: 0.41, Number of G-points: 307, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.083 ( 0.000 0.000 0.000) 0.000 1.342 ( 0.000 0.000 0.000) 0.000 1.380 ( 0.000 0.000 0.000) 0.000 1.544 ( 0.000 0.000 -0.000) 0.000 1.658 ( 0.000 0.000 0.000) 0.000 1.659 ( 0.000 0.000 0.000) 0.000 1.734 ( 0.000 0.000 0.000) 0.000 1.773 ( 0.000 0.000 0.000) 0.000 1.786 ( 0.000 0.000 -0.000) 0.000 1.825 ( 0.000 0.000 0.000) 0.000 1.852 ( 0.000 0.000 0.000) 0.000 1.991 ( 0.000 0.000 -0.000) 0.000 1.991 ( 0.000 0.000 0.000) 0.000 2.057 ( 0.000 0.000 0.000) 0.000 2.108 ( 0.000 0.000 -0.000) 0.000 2.131 ( 0.000 0.000 0.000) 0.000 2.201 ( 0.000 0.000 -0.000) 0.000 2.267 ( 0.000 0.000 0.000) 0.000 2.279 ( 0.000 0.000 0.000) 0.000 2.292 ( 0.000 0.000 -0.000) 0.000 2.344 ( 0.000 0.000 0.000) 0.000 2.488 ( 0.000 0.000 0.000) 0.000 2.536 ( 0.000 0.000 -0.000) 0.000 2.626 ( 0.000 0.000 0.000) 0.000 2.649 ( 0.000 0.000 0.000) 0.000 2.653 ( 0.000 0.000 -0.000) 0.000 2.824 ( 0.000 0.000 -0.000) 0.000 2.857 ( 0.000 0.000 0.000) 0.000 2.925 ( 0.000 0.000 -0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.034 ( 0.000 0.000 0.000) 0.000 3.153 ( 0.000 0.000 -0.000) 0.000 3.157 ( 0.000 0.000 -0.000) 0.000 3.208 ( 0.000 0.000 -0.000) 0.000 3.358 ( 0.000 0.000 0.000) 0.000 3.364 ( 0.000 0.000 0.000) 0.000 3.434 ( 0.000 0.000 0.000) 0.000 3.543 ( 0.000 0.000 0.000) 0.000 3.581 ( 0.000 0.000 -0.000) 0.000 3.582 ( 0.000 0.000 0.000) 0.000 3.770 ( 0.000 0.000 0.000) 0.000 3.871 ( 0.000 0.000 -0.000) 0.000 3.890 ( 0.000 0.000 -0.000) 0.000 3.893 ( 0.000 0.000 0.000) 0.000 3.959 ( 0.000 0.000 0.000) 0.000 4.008 ( 0.000 0.000 0.000) 0.000 4.234 ( 0.000 0.000 -0.000) 0.000 4.312 ( 0.000 0.000 0.000) 0.000 4.350 ( 0.000 0.000 0.000) 0.000 4.446 ( 0.000 0.000 0.000) 0.000 4.458 ( 0.000 0.000 0.000) 0.000 4.520 ( 0.000 0.000 -0.000) 0.000 4.544 ( 0.000 0.000 -0.000) 0.000 4.662 ( 0.000 0.000 0.000) 0.000 4.673 ( 0.000 0.000 -0.000) 0.000 4.706 ( 0.000 0.000 0.000) 0.000 4.810 ( 0.000 0.000 0.000) 0.000 4.846 ( 0.000 0.000 0.000) 0.000 4.905 ( 0.000 0.000 0.000) 0.000 4.955 ( 0.000 0.000 -0.000) 0.000 5.012 ( 0.000 0.000 -0.000) 0.000 5.051 ( 0.000 0.000 0.000) 0.000 5.243 ( 0.000 0.000 0.000) 0.000 5.248 ( 0.000 0.000 0.000) 0.000 5.289 ( 0.000 0.000 0.000) 0.000 5.392 ( 0.000 0.000 -0.000) 0.000 5.568 ( 0.000 0.000 0.000) 0.000 5.660 ( 0.000 0.000 -0.000) 0.000 5.682 ( 0.000 0.000 -0.000) 0.000 5.694 ( 0.000 0.000 -0.000) 0.000 5.752 ( 0.000 0.000 0.000) 0.000 5.924 ( 0.000 0.000 0.000) 0.000 5.991 ( 0.000 0.000 -0.000) 0.000 6.086 ( 0.000 0.000 0.000) 0.000 6.209 ( 0.000 0.000 0.000) 0.000 6.234 ( 0.000 0.000 -0.000) 0.000 6.347 ( 0.000 0.000 0.000) 0.000 6.348 ( 0.000 0.000 0.000) 0.000 6.384 ( 0.000 0.000 0.000) 0.000 6.671 ( 0.000 0.000 0.000) 0.000 6.690 ( 0.000 0.000 0.000) 0.000 6.901 ( 0.000 0.000 0.000) 0.000 7.116 ( 0.000 0.000 0.000) 0.000 7.384 ( 0.000 0.000 0.000) 0.000 7.385 ( 0.000 0.000 -0.000) 0.000 7.518 ( 0.000 0.000 0.000) 0.000 7.592 ( 0.000 0.000 -0.000) 0.000 7.866 ( 0.000 0.000 0.000) 0.000 7.972 ( 0.000 0.000 0.000) 0.000 8.035 ( 0.000 0.000 0.000) 0.000 8.097 ( 0.000 0.000 0.000) 0.000 8.173 ( 0.000 0.000 0.000) 0.000 8.236 ( 0.000 0.000 0.000) 0.000 8.297 ( 0.000 0.000 0.000) 0.000 8.310 ( 0.000 0.000 0.000) 0.000 8.389 ( 0.000 0.000 0.000) 0.000 8.393 ( 0.000 0.000 0.000) 0.000 8.596 ( 0.000 0.000 0.000) 0.000 8.685 ( 0.000 0.000 -0.000) 0.000 8.752 ( 0.000 0.000 0.000) 0.000 8.802 ( 0.000 0.000 -0.000) 0.000 8.823 ( 0.000 0.000 0.000) 0.000 8.840 ( 0.000 0.000 -0.000) 0.000 8.896 ( 0.000 0.000 0.000) 0.000 9.045 ( 0.000 0.000 0.000) 0.000 9.149 ( 0.000 0.000 0.000) 0.000 9.185 ( 0.000 0.000 0.000) 0.000 9.285 ( 0.000 0.000 -0.000) 0.000 9.420 ( 0.000 0.000 0.000) 0.000 10.817 ( 0.000 0.000 0.000) 0.000 10.828 ( 0.000 0.000 -0.000) 0.000 10.883 ( 0.000 0.000 -0.000) 0.000 10.911 ( 0.000 0.000 -0.000) 0.000 11.000 ( 0.000 0.000 0.000) 0.000 11.246 ( 0.000 0.000 -0.000) 0.000 11.463 ( 0.000 0.000 0.000) 0.000 11.559 ( 0.000 0.000 0.000) 0.000 11.615 ( 0.000 0.000 -0.000) 0.000 11.693 ( 0.000 0.000 0.000) 0.000 11.737 ( 0.000 0.000 -0.000) 0.000 12.203 ( 0.000 0.000 0.000) 0.000 12.248 ( 0.000 0.000 -0.000) 0.000 12.366 ( 0.000 0.000 0.000) 0.000 12.371 ( 0.000 0.000 -0.000) 0.000 12.382 ( 0.000 0.000 0.000) 0.000 12.487 ( 0.000 0.000 0.000) 0.000 12.593 ( 0.000 0.000 0.000) 0.000 12.666 ( 0.000 0.000 0.000) 0.000 12.833 ( 0.000 0.000 0.000) 0.000 12.933 ( 0.000 0.000 0.000) 0.000 12.956 ( 0.000 0.000 0.000) 0.000 13.037 ( 0.000 0.000 0.000) 0.000 13.157 ( 0.000 0.000 0.000) 0.000 13.410 ( 0.000 0.000 0.000) 0.000 13.442 ( 0.000 0.000 -0.000) 0.000 13.517 ( 0.000 0.000 -0.000) 0.000 13.629 ( 0.000 0.000 0.000) 0.000 13.700 ( 0.000 0.000 0.000) 0.000 13.798 ( 0.000 0.000 0.000) 0.000 13.850 ( 0.000 0.000 -0.000) 0.000 13.914 ( 0.000 0.000 -0.000) 0.000 13.986 ( 0.000 0.000 0.000) 0.000 14.103 ( 0.000 0.000 0.000) 0.000 14.195 ( 0.000 0.000 -0.000) 0.000 14.266 ( 0.000 0.000 0.000) 0.000 14.416 ( 0.000 0.000 -0.000) 0.000 14.623 ( 0.000 0.000 0.000) 0.000 14.653 ( 0.000 0.000 -0.000) 0.000 15.140 ( 0.000 0.000 0.000) 0.000 18.684 ( 0.000 0.000 0.000) 0.000 18.755 ( 0.000 0.000 0.000) 0.000 19.728 ( 0.000 0.000 0.000) 0.000 19.895 ( 0.000 0.000 0.000) 0.000 20.302 ( 0.000 0.000 -0.000) 0.000 20.304 ( 0.000 0.000 -0.000) 0.000 21.362 ( 0.000 0.000 0.000) 0.000 21.678 ( 0.000 0.000 0.000) 0.000 21.807 ( 0.000 0.000 0.000) 0.000 21.867 ( 0.000 0.000 0.000) 0.000 22.315 ( 0.000 0.000 0.000) 0.000 22.327 ( 0.000 0.000 0.000) 0.000 22.452 ( 0.000 0.000 0.000) 0.000 22.584 ( 0.000 0.000 0.000) 0.000 22.756 ( 0.000 0.000 -0.000) 0.000 22.819 ( 0.000 0.000 0.000) 0.000 23.016 ( 0.000 0.000 0.000) 0.000 23.021 ( 0.000 0.000 0.000) 0.000 23.067 ( 0.000 0.000 -0.000) 0.000 23.221 ( 0.000 0.000 -0.000) 0.000 23.287 ( 0.000 0.000 0.000) 0.000 23.298 ( 0.000 0.000 0.000) 0.000 23.353 ( 0.000 0.000 0.000) 0.000 23.369 ( 0.000 0.000 0.000) 0.000 23.391 ( 0.000 0.000 0.000) 0.000 24.249 ( 0.000 0.000 -0.000) 0.000 24.260 ( 0.000 0.000 0.000) 0.000 24.289 ( 0.000 0.000 0.000) 0.000 24.385 ( 0.000 0.000 0.000) 0.000 24.399 ( 0.000 0.000 0.000) 0.000 24.683 ( 0.000 0.000 0.000) 0.000 24.780 ( 0.000 0.000 0.000) 0.000 24.857 ( 0.000 0.000 0.000) 0.000 25.011 ( 0.000 0.000 -0.000) 0.000 25.091 ( 0.000 0.000 0.000) 0.000 25.139 ( 0.000 0.000 -0.000) 0.000 25.258 ( 0.000 0.000 0.000) 0.000 25.358 ( 0.000 0.000 -0.000) 0.000 25.369 ( 0.000 0.000 0.000) 0.000 25.572 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 25.771 0.000 0.000) 25.771 0.503 ( 26.700 0.000 0.000) 26.700 0.918 ( 46.161 0.000 0.000) 46.161 1.167 ( -0.273 0.000 0.000) 0.273 1.271 ( -11.896 0.000 0.000) 11.896 1.428 ( 8.300 0.000 0.000) 8.300 1.525 ( 2.613 0.000 0.000) 2.613 1.626 ( -1.560 0.000 0.000) 1.560 1.683 ( 0.960 0.000 0.000) 0.960 1.732 ( 0.228 0.000 0.000) 0.228 1.770 ( -0.122 0.000 0.000) 0.122 1.808 ( 0.731 0.000 0.000) 0.731 1.841 ( 0.146 0.000 0.000) 0.146 1.846 ( -0.417 0.000 0.000) 0.417 1.923 ( -6.868 0.000 0.000) 6.868 1.980 ( -1.487 0.000 0.000) 1.487 1.986 ( -7.557 0.000 0.000) 7.557 2.097 ( 4.890 0.000 0.000) 4.890 2.183 ( -6.668 0.000 0.000) 6.668 2.211 ( 4.495 0.000 0.000) 4.495 2.244 ( 1.000 0.000 0.000) 1.000 2.264 ( 0.166 0.000 0.000) 0.166 2.298 ( 0.279 0.000 0.000) 0.279 2.382 ( 0.388 0.000 0.000) 0.388 2.410 ( -7.369 0.000 0.000) 7.369 2.535 ( 2.135 0.000 0.000) 2.135 2.582 ( -4.235 0.000 0.000) 4.235 2.612 ( 0.192 0.000 0.000) 0.192 2.780 ( -9.317 0.000 0.000) 9.317 2.791 ( -5.828 0.000 0.000) 5.828 2.801 ( 8.517 0.000 0.000) 8.517 2.970 ( 10.731 0.000 0.000) 10.731 2.999 ( -1.305 0.000 0.000) 1.305 3.100 ( -0.197 0.000 0.000) 0.197 3.137 ( -2.354 0.000 0.000) 2.354 3.220 ( 3.299 0.000 0.000) 3.299 3.267 ( 2.003 0.000 0.000) 2.003 3.317 ( -2.656 0.000 0.000) 2.656 3.337 ( -2.739 0.000 0.000) 2.739 3.426 ( -6.095 0.000 0.000) 6.095 3.497 ( 2.590 0.000 0.000) 2.590 3.561 ( 0.417 0.000 0.000) 0.417 3.661 ( 3.301 0.000 0.000) 3.301 3.744 ( -12.392 0.000 0.000) 12.392 3.792 ( -7.901 0.000 0.000) 7.901 3.814 ( 3.372 0.000 0.000) 3.372 3.980 ( 4.726 0.000 0.000) 4.726 4.005 ( 4.742 0.000 0.000) 4.742 4.008 ( 4.792 0.000 0.000) 4.792 4.220 ( -8.722 0.000 0.000) 8.722 4.252 ( -8.619 0.000 0.000) 8.619 4.275 ( 3.888 0.000 0.000) 3.888 4.412 ( -7.121 0.000 0.000) 7.121 4.482 ( 2.285 0.000 0.000) 2.285 4.543 ( 3.914 0.000 0.000) 3.914 4.579 ( 4.662 0.000 0.000) 4.662 4.584 ( -6.422 0.000 0.000) 6.422 4.680 ( -1.828 0.000 0.000) 1.828 4.701 ( -0.256 0.000 0.000) 0.256 4.852 ( -5.060 0.000 0.000) 5.060 4.878 ( 2.653 0.000 0.000) 2.653 4.940 ( 3.366 0.000 0.000) 3.366 4.995 ( -2.824 0.000 0.000) 2.824 5.037 ( -1.648 0.000 0.000) 1.648 5.091 ( 4.483 0.000 0.000) 4.483 5.252 ( 1.076 0.000 0.000) 1.076 5.294 ( -2.292 0.000 0.000) 2.292 5.327 ( 7.227 0.000 0.000) 7.227 5.352 ( -4.221 0.000 0.000) 4.221 5.489 ( -0.268 0.000 0.000) 0.268 5.616 ( -5.630 0.000 0.000) 5.630 5.642 ( -3.457 0.000 0.000) 3.457 5.816 ( 5.510 0.000 0.000) 5.510 5.852 ( 10.801 0.000 0.000) 10.801 5.990 ( -2.045 0.000 0.000) 2.045 6.008 ( 1.198 0.000 0.000) 1.198 6.083 ( 0.760 0.000 0.000) 0.760 6.200 ( -1.770 0.000 0.000) 1.770 6.326 ( -1.512 0.000 0.000) 1.512 6.328 ( -1.539 0.000 0.000) 1.539 6.406 ( 2.434 0.000 0.000) 2.434 6.572 ( -2.939 0.000 0.000) 2.939 6.698 ( 6.029 0.000 0.000) 6.029 6.874 ( -2.466 0.000 0.000) 2.466 6.892 ( 0.170 0.000 0.000) 0.170 7.154 ( -12.662 0.000 0.000) 12.662 7.187 ( 4.804 0.000 0.000) 4.804 7.386 ( -5.312 0.000 0.000) 5.312 7.623 ( 8.916 0.000 0.000) 8.916 7.769 ( 13.249 0.000 0.000) 13.249 7.835 ( -3.393 0.000 0.000) 3.393 8.017 ( 5.996 0.000 0.000) 5.996 8.086 ( 0.138 0.000 0.000) 0.138 8.106 ( 2.175 0.000 0.000) 2.175 8.178 ( 0.142 0.000 0.000) 0.142 8.239 ( -3.237 0.000 0.000) 3.237 8.278 ( -1.563 0.000 0.000) 1.563 8.342 ( 0.021 0.000 0.000) 0.021 8.400 ( 0.623 0.000 0.000) 0.623 8.482 ( -8.819 0.000 0.000) 8.819 8.503 ( 0.032 0.000 0.000) 0.032 8.608 ( -5.171 0.000 0.000) 5.171 8.757 ( 0.271 0.000 0.000) 0.271 8.787 ( -1.396 0.000 0.000) 1.396 8.843 ( 3.983 0.000 0.000) 3.983 8.975 ( 9.269 0.000 0.000) 9.269 9.004 ( 9.491 0.000 0.000) 9.491 9.022 ( -2.793 0.000 0.000) 2.793 9.158 ( 0.978 0.000 0.000) 0.978 9.169 ( -1.544 0.000 0.000) 1.544 9.252 ( -3.471 0.000 0.000) 3.471 9.424 ( -8.997 0.000 0.000) 8.997 10.831 ( 1.340 0.000 0.000) 1.340 10.894 ( 1.047 0.000 0.000) 1.047 10.897 ( -1.267 0.000 0.000) 1.267 10.908 ( 8.346 0.000 0.000) 8.346 10.977 ( -1.698 0.000 0.000) 1.698 11.288 ( 4.226 0.000 0.000) 4.226 11.443 ( -17.179 0.000 0.000) 17.179 11.493 ( -5.739 0.000 0.000) 5.739 11.635 ( 2.089 0.000 0.000) 2.089 11.710 ( 0.165 0.000 0.000) 0.165 11.991 ( 10.808 0.000 0.000) 10.808 12.222 ( 2.438 0.000 0.000) 2.438 12.222 ( -2.856 0.000 0.000) 2.856 12.349 ( -2.306 0.000 0.000) 2.306 12.369 ( 0.193 0.000 0.000) 0.193 12.376 ( -0.329 0.000 0.000) 0.329 12.537 ( 3.507 0.000 0.000) 3.507 12.638 ( 3.834 0.000 0.000) 3.834 12.650 ( -1.773 0.000 0.000) 1.773 12.849 ( -6.010 0.000 0.000) 6.010 12.998 ( 1.702 0.000 0.000) 1.702 13.028 ( -0.772 0.000 0.000) 0.772 13.126 ( 0.030 0.000 0.000) 0.030 13.148 ( -0.934 0.000 0.000) 0.934 13.412 ( 0.321 0.000 0.000) 0.321 13.436 ( -0.607 0.000 0.000) 0.607 13.639 ( 1.304 0.000 0.000) 1.304 13.682 ( -1.308 0.000 0.000) 1.308 13.826 ( 2.211 0.000 0.000) 2.211 13.860 ( 0.634 0.000 0.000) 0.634 13.920 ( 0.617 0.000 0.000) 0.617 13.948 ( -0.677 0.000 0.000) 0.677 14.016 ( 2.865 0.000 0.000) 2.865 14.159 ( -3.481 0.000 0.000) 3.481 14.238 ( 0.445 0.000 0.000) 0.445 14.265 ( -0.330 0.000 0.000) 0.330 14.444 ( 2.962 0.000 0.000) 2.962 14.591 ( -3.314 0.000 0.000) 3.314 15.128 ( 0.309 0.000 0.000) 0.309 15.139 ( -0.145 0.000 0.000) 0.145 18.694 ( 1.095 0.000 0.000) 1.095 18.746 ( -1.134 0.000 0.000) 1.134 19.753 ( 2.523 0.000 0.000) 2.523 19.870 ( -2.549 0.000 0.000) 2.549 20.302 ( -0.011 0.000 0.000) 0.011 20.303 ( -0.077 0.000 0.000) 0.077 21.662 ( 0.297 0.000 0.000) 0.297 21.675 ( -0.266 0.000 0.000) 0.266 21.817 ( 1.043 0.000 0.000) 1.043 21.860 ( -0.801 0.000 0.000) 0.801 22.322 ( 0.239 0.000 0.000) 0.239 22.327 ( -0.010 0.000 0.000) 0.010 22.477 ( 2.547 0.000 0.000) 2.547 22.571 ( -1.482 0.000 0.000) 1.482 22.852 ( 3.593 0.000 0.000) 3.593 22.998 ( -1.627 0.000 0.000) 1.627 23.010 ( -0.440 0.000 0.000) 0.440 23.046 ( 0.024 0.000 0.000) 0.024 23.074 ( 0.518 0.000 0.000) 0.518 23.147 ( -6.227 0.000 0.000) 6.227 23.307 ( 1.012 0.000 0.000) 1.012 23.357 ( -1.132 0.000 0.000) 1.132 23.369 ( 0.977 0.000 0.000) 0.977 23.389 ( -0.207 0.000 0.000) 0.207 24.260 ( 0.943 0.000 0.000) 0.943 24.270 ( 1.148 0.000 0.000) 1.148 24.293 ( 0.667 0.000 0.000) 0.667 24.359 ( -1.892 0.000 0.000) 1.892 24.422 ( 1.748 0.000 0.000) 1.748 24.520 ( -2.827 0.000 0.000) 2.827 24.780 ( -0.021 0.000 0.000) 0.021 24.791 ( -0.817 0.000 0.000) 0.817 24.894 ( 3.062 0.000 0.000) 3.062 24.994 ( -1.753 0.000 0.000) 1.753 25.139 ( 2.395 0.000 0.000) 2.395 25.152 ( 1.171 0.000 0.000) 1.171 25.264 ( 0.698 0.000 0.000) 0.698 25.346 ( -2.342 0.000 0.000) 2.342 25.493 ( 1.026 0.000 0.000) 1.026 25.557 ( -1.534 0.000 0.000) 1.534 ======================= Grid point 2 (3/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( -11.790 0.000 0.000) 11.790 0.910 ( 11.790 0.000 0.000) 11.790 0.966 ( -12.694 0.000 0.000) 12.694 0.966 ( 12.694 0.000 0.000) 12.694 1.558 ( -3.766 0.000 0.000) 3.766 1.558 ( 3.766 0.000 0.000) 3.766 1.635 ( -7.301 0.000 0.000) 7.301 1.635 ( 7.301 0.000 0.000) 7.301 1.654 ( -6.349 0.000 0.000) 6.349 1.654 ( 6.349 0.000 0.000) 6.349 1.766 ( -0.010 0.000 0.000) 0.010 1.766 ( 0.010 0.000 0.000) 0.010 1.804 ( -4.111 0.000 0.000) 4.111 1.804 ( 4.111 0.000 0.000) 4.111 1.875 ( -2.200 0.000 0.000) 2.200 1.875 ( 2.200 0.000 0.000) 2.200 2.041 ( -6.826 0.000 0.000) 6.826 2.041 ( 6.826 0.000 0.000) 6.826 2.207 ( -6.053 0.000 0.000) 6.053 2.207 ( 6.053 0.000 0.000) 6.053 2.276 ( -1.352 0.000 0.000) 1.352 2.276 ( 1.352 0.000 0.000) 1.352 2.341 ( -1.755 0.000 0.000) 1.755 2.341 ( 1.755 0.000 0.000) 1.755 2.424 ( -12.128 0.000 0.000) 12.128 2.424 ( 12.128 0.000 0.000) 12.128 2.603 ( -5.617 0.000 0.000) 5.617 2.603 ( 5.617 0.000 0.000) 5.617 2.674 ( -6.195 0.000 0.000) 6.195 2.674 ( 6.195 0.000 0.000) 6.195 2.944 ( -5.755 0.000 0.000) 5.755 2.944 ( 5.755 0.000 0.000) 5.755 3.105 ( -0.283 0.000 0.000) 0.283 3.105 ( 0.283 0.000 0.000) 0.283 3.147 ( -4.568 0.000 0.000) 4.568 3.147 ( 4.568 0.000 0.000) 4.568 3.310 ( -4.505 0.000 0.000) 4.505 3.310 ( 4.505 0.000 0.000) 4.505 3.344 ( -3.600 0.000 0.000) 3.600 3.344 ( 3.600 0.000 0.000) 3.600 3.514 ( -1.750 0.000 0.000) 1.750 3.514 ( 1.750 0.000 0.000) 1.750 3.638 ( -7.289 0.000 0.000) 7.289 3.638 ( 7.289 0.000 0.000) 7.289 3.838 ( -5.431 0.000 0.000) 5.431 3.838 ( 5.431 0.000 0.000) 5.431 4.003 ( -5.346 0.000 0.000) 5.346 4.003 ( 5.346 0.000 0.000) 5.346 4.107 ( -1.893 0.000 0.000) 1.893 4.107 ( 1.893 0.000 0.000) 1.893 4.231 ( -10.987 0.000 0.000) 10.987 4.231 ( 10.987 0.000 0.000) 10.987 4.415 ( -8.922 0.000 0.000) 8.922 4.415 ( 8.922 0.000 0.000) 8.922 4.558 ( -3.151 0.000 0.000) 3.151 4.558 ( 3.151 0.000 0.000) 3.151 4.644 ( -4.993 0.000 0.000) 4.993 4.644 ( 4.993 0.000 0.000) 4.993 4.747 ( -6.341 0.000 0.000) 6.341 4.747 ( 6.341 0.000 0.000) 6.341 4.931 ( -3.344 0.000 0.000) 3.344 4.931 ( 3.344 0.000 0.000) 3.344 5.000 ( -2.791 0.000 0.000) 2.791 5.000 ( 2.791 0.000 0.000) 2.791 5.198 ( -6.325 0.000 0.000) 6.325 5.198 ( 6.325 0.000 0.000) 6.325 5.287 ( -2.874 0.000 0.000) 2.874 5.287 ( 2.874 0.000 0.000) 2.874 5.467 ( -7.017 0.000 0.000) 7.017 5.467 ( 7.017 0.000 0.000) 7.017 5.568 ( -3.844 0.000 0.000) 3.844 5.568 ( 3.844 0.000 0.000) 3.844 5.920 ( -5.195 0.000 0.000) 5.195 5.920 ( 5.195 0.000 0.000) 5.195 5.997 ( -3.755 0.000 0.000) 3.755 5.997 ( 3.755 0.000 0.000) 3.755 6.132 ( -4.468 0.000 0.000) 4.468 6.132 ( 4.468 0.000 0.000) 4.468 6.311 ( -0.028 0.000 0.000) 0.028 6.311 ( 0.028 0.000 0.000) 0.028 6.481 ( -5.441 0.000 0.000) 5.441 6.481 ( 5.441 0.000 0.000) 5.441 6.819 ( -4.372 0.000 0.000) 4.372 6.819 ( 4.372 0.000 0.000) 4.372 6.951 ( -8.048 0.000 0.000) 8.048 6.951 ( 8.048 0.000 0.000) 8.048 7.287 ( -5.596 0.000 0.000) 5.596 7.287 ( 5.596 0.000 0.000) 5.596 7.755 ( -5.565 0.000 0.000) 5.565 7.755 ( 5.565 0.000 0.000) 5.565 7.989 ( -9.355 0.000 0.000) 9.355 7.989 ( 9.355 0.000 0.000) 9.355 8.140 ( -4.945 0.000 0.000) 4.945 8.140 ( 4.945 0.000 0.000) 4.945 8.192 ( -4.337 0.000 0.000) 4.337 8.192 ( 4.337 0.000 0.000) 4.337 8.267 ( -3.000 0.000 0.000) 3.000 8.267 ( 3.000 0.000 0.000) 3.000 8.410 ( -0.508 0.000 0.000) 0.508 8.410 ( 0.508 0.000 0.000) 0.508 8.530 ( -3.072 0.000 0.000) 3.072 8.530 ( 3.072 0.000 0.000) 3.072 8.764 ( -0.796 0.000 0.000) 0.796 8.764 ( 0.796 0.000 0.000) 0.796 8.940 ( -5.729 0.000 0.000) 5.729 8.940 ( 5.729 0.000 0.000) 5.729 9.120 ( -5.163 0.000 0.000) 5.163 9.120 ( 5.163 0.000 0.000) 5.163 9.174 ( -4.760 0.000 0.000) 4.760 9.174 ( 4.760 0.000 0.000) 4.760 9.223 ( -10.619 0.000 0.000) 10.619 9.223 ( 10.619 0.000 0.000) 10.619 10.863 ( -1.977 0.000 0.000) 1.977 10.863 ( 1.977 0.000 0.000) 1.977 10.928 ( -2.203 0.000 0.000) 2.203 10.928 ( 2.203 0.000 0.000) 2.203 11.140 ( -15.093 0.000 0.000) 15.093 11.140 ( 15.093 0.000 0.000) 15.093 11.384 ( -5.880 0.000 0.000) 5.880 11.384 ( 5.880 0.000 0.000) 5.880 11.682 ( -2.635 0.000 0.000) 2.635 11.682 ( 2.635 0.000 0.000) 2.635 12.142 ( -6.036 0.000 0.000) 6.036 12.142 ( 6.036 0.000 0.000) 6.036 12.288 ( -4.124 0.000 0.000) 4.124 12.288 ( 4.124 0.000 0.000) 4.124 12.372 ( -0.152 0.000 0.000) 0.152 12.372 ( 0.152 0.000 0.000) 0.152 12.603 ( -3.345 0.000 0.000) 3.345 12.603 ( 3.345 0.000 0.000) 3.345 12.734 ( -6.179 0.000 0.000) 6.179 12.734 ( 6.179 0.000 0.000) 6.179 13.016 ( -0.532 0.000 0.000) 0.532 13.016 ( 0.532 0.000 0.000) 0.532 13.131 ( -0.658 0.000 0.000) 0.658 13.131 ( 0.658 0.000 0.000) 0.658 13.422 ( -0.740 0.000 0.000) 0.740 13.422 ( 0.740 0.000 0.000) 0.740 13.661 ( -1.085 0.000 0.000) 1.085 13.661 ( 1.085 0.000 0.000) 1.085 13.858 ( -0.989 0.000 0.000) 0.989 13.858 ( 0.989 0.000 0.000) 0.989 13.935 ( -0.853 0.000 0.000) 0.853 13.935 ( 0.853 0.000 0.000) 0.853 14.084 ( -4.315 0.000 0.000) 4.315 14.084 ( 4.315 0.000 0.000) 4.315 14.252 ( -0.974 0.000 0.000) 0.974 14.252 ( 0.974 0.000 0.000) 0.974 14.515 ( -4.463 0.000 0.000) 4.463 14.515 ( 4.463 0.000 0.000) 4.463 15.134 ( -0.335 0.000 0.000) 0.335 15.134 ( 0.335 0.000 0.000) 0.335 18.720 ( -1.571 0.000 0.000) 1.571 18.720 ( 1.571 0.000 0.000) 1.571 19.811 ( -3.580 0.000 0.000) 3.580 19.811 ( 3.580 0.000 0.000) 3.580 20.302 ( -0.040 0.000 0.000) 0.040 20.302 ( 0.040 0.000 0.000) 0.040 21.669 ( -0.404 0.000 0.000) 0.404 21.669 ( 0.404 0.000 0.000) 0.404 21.840 ( -1.275 0.000 0.000) 1.275 21.840 ( 1.275 0.000 0.000) 1.275 22.326 ( -0.171 0.000 0.000) 0.171 22.326 ( 0.171 0.000 0.000) 0.171 22.531 ( -2.833 0.000 0.000) 2.833 22.531 ( 2.833 0.000 0.000) 2.833 22.943 ( -5.311 0.000 0.000) 5.311 22.943 ( 5.311 0.000 0.000) 5.311 23.014 ( -1.522 0.000 0.000) 1.522 23.014 ( 1.522 0.000 0.000) 1.522 23.083 ( -0.768 0.000 0.000) 0.768 23.083 ( 0.768 0.000 0.000) 0.768 23.331 ( -1.487 0.000 0.000) 1.487 23.331 ( 1.487 0.000 0.000) 1.487 23.383 ( -0.510 0.000 0.000) 0.510 23.383 ( 0.510 0.000 0.000) 0.510 24.275 ( -0.508 0.000 0.000) 0.508 24.275 ( 0.508 0.000 0.000) 0.508 24.322 ( -2.103 0.000 0.000) 2.103 24.322 ( 2.103 0.000 0.000) 2.103 24.464 ( -2.895 0.000 0.000) 2.895 24.464 ( 2.895 0.000 0.000) 2.895 24.781 ( -0.245 0.000 0.000) 0.245 24.781 ( 0.245 0.000 0.000) 0.245 24.950 ( -2.864 0.000 0.000) 2.864 24.950 ( 2.864 0.000 0.000) 2.864 25.167 ( -0.049 0.000 0.000) 0.049 25.167 ( 0.049 0.000 0.000) 0.049 25.294 ( -2.739 0.000 0.000) 2.739 25.294 ( 2.739 0.000 0.000) 2.739 25.522 ( -2.018 0.000 0.000) 2.018 25.522 ( 2.018 0.000 0.000) 2.018 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 0.000 25.798 0.000) 25.798 0.577 ( 0.000 26.313 0.000) 26.313 1.057 ( 0.000 44.328 0.000) 44.328 1.204 ( 0.000 7.937 0.000) 7.937 1.389 ( 0.000 0.545 0.000) 0.545 1.434 ( 0.000 1.457 0.000) 1.457 1.532 ( 0.000 -0.066 0.000) 0.066 1.649 ( 0.000 -0.258 0.000) 0.258 1.742 ( 0.000 3.763 0.000) 3.763 1.767 ( 0.000 4.079 0.000) 4.079 1.770 ( 0.000 0.644 0.000) 0.644 1.808 ( 0.000 1.558 0.000) 1.558 1.827 ( 0.000 3.983 0.000) 3.983 1.928 ( 0.000 0.671 0.000) 0.671 1.934 ( 0.000 -3.592 0.000) 3.592 2.001 ( 0.000 -1.371 0.000) 1.371 2.078 ( 0.000 4.640 0.000) 4.640 2.107 ( 0.000 2.952 0.000) 2.952 2.187 ( 0.000 -4.941 0.000) 4.941 2.216 ( 0.000 0.396 0.000) 0.396 2.230 ( 0.000 0.288 0.000) 0.288 2.293 ( 0.000 -0.581 0.000) 0.581 2.355 ( 0.000 3.827 0.000) 3.827 2.367 ( 0.000 -4.040 0.000) 4.040 2.423 ( 0.000 -3.547 0.000) 3.547 2.484 ( 0.000 7.924 0.000) 7.924 2.567 ( 0.000 -4.861 0.000) 4.861 2.667 ( 0.000 -5.290 0.000) 5.290 2.691 ( 0.000 3.504 0.000) 3.504 2.832 ( 0.000 15.097 0.000) 15.097 2.882 ( 0.000 -0.948 0.000) 0.948 2.997 ( 0.000 -1.552 0.000) 1.552 3.010 ( 0.000 0.707 0.000) 0.707 3.098 ( 0.000 -0.570 0.000) 0.570 3.171 ( 0.000 2.842 0.000) 2.842 3.173 ( 0.000 -6.527 0.000) 6.527 3.207 ( 0.000 2.343 0.000) 2.343 3.258 ( 0.000 1.210 0.000) 1.210 3.409 ( 0.000 -3.102 0.000) 3.102 3.418 ( 0.000 -6.029 0.000) 6.029 3.482 ( 0.000 0.024 0.000) 0.024 3.516 ( 0.000 4.057 0.000) 4.057 3.654 ( 0.000 0.321 0.000) 0.321 3.688 ( 0.000 6.084 0.000) 6.084 3.867 ( 0.000 -7.294 0.000) 7.294 3.902 ( 0.000 5.528 0.000) 5.528 3.932 ( 0.000 -3.899 0.000) 3.899 4.013 ( 0.000 3.011 0.000) 3.011 4.198 ( 0.000 9.794 0.000) 9.794 4.284 ( 0.000 -11.989 0.000) 11.989 4.295 ( 0.000 3.342 0.000) 3.342 4.308 ( 0.000 -3.184 0.000) 3.184 4.393 ( 0.000 9.349 0.000) 9.349 4.453 ( 0.000 -1.695 0.000) 1.695 4.500 ( 0.000 -1.414 0.000) 1.414 4.572 ( 0.000 2.490 0.000) 2.490 4.657 ( 0.000 -0.230 0.000) 0.230 4.667 ( 0.000 -1.887 0.000) 1.887 4.687 ( 0.000 -0.391 0.000) 0.391 4.845 ( 0.000 3.576 0.000) 3.576 4.878 ( 0.000 1.011 0.000) 1.011 4.923 ( 0.000 0.819 0.000) 0.819 4.972 ( 0.000 1.455 0.000) 1.455 4.985 ( 0.000 -2.524 0.000) 2.524 5.086 ( 0.000 2.759 0.000) 2.759 5.190 ( 0.000 -5.324 0.000) 5.324 5.291 ( 0.000 -0.517 0.000) 0.517 5.340 ( 0.000 -1.081 0.000) 1.081 5.450 ( 0.000 -10.993 0.000) 10.993 5.469 ( 0.000 4.927 0.000) 4.927 5.655 ( 0.000 -2.240 0.000) 2.240 5.695 ( 0.000 2.401 0.000) 2.401 5.745 ( 0.000 -1.859 0.000) 1.859 5.794 ( 0.000 2.672 0.000) 2.672 5.877 ( 0.000 -3.129 0.000) 3.129 5.969 ( 0.000 -2.516 0.000) 2.516 6.127 ( 0.000 4.471 0.000) 4.471 6.152 ( 0.000 -3.577 0.000) 3.577 6.345 ( 0.000 0.484 0.000) 0.484 6.441 ( 0.000 10.932 0.000) 10.932 6.479 ( 0.000 6.160 0.000) 6.160 6.587 ( 0.000 -2.170 0.000) 2.170 6.665 ( 0.000 1.049 0.000) 1.049 6.917 ( 0.000 1.221 0.000) 1.221 7.028 ( 0.000 5.675 0.000) 5.675 7.111 ( 0.000 0.836 0.000) 0.836 7.404 ( 0.000 1.353 0.000) 1.353 7.428 ( 0.000 3.360 0.000) 3.360 7.509 ( 0.000 -0.633 0.000) 0.633 7.625 ( 0.000 2.521 0.000) 2.521 7.879 ( 0.000 1.144 0.000) 1.144 7.991 ( 0.000 1.150 0.000) 1.150 8.050 ( 0.000 1.643 0.000) 1.643 8.089 ( 0.000 -0.825 0.000) 0.825 8.118 ( 0.000 -4.726 0.000) 4.726 8.221 ( 0.000 -0.986 0.000) 0.986 8.285 ( 0.000 -0.929 0.000) 0.929 8.354 ( 0.000 -3.024 0.000) 3.024 8.400 ( 0.000 0.863 0.000) 0.863 8.442 ( 0.000 2.064 0.000) 2.064 8.595 ( 0.000 -0.108 0.000) 0.108 8.642 ( 0.000 -4.055 0.000) 4.055 8.732 ( 0.000 -6.414 0.000) 6.414 8.750 ( 0.000 -1.153 0.000) 1.153 8.801 ( 0.000 -4.552 0.000) 4.552 8.834 ( 0.000 1.607 0.000) 1.607 8.906 ( 0.000 0.724 0.000) 0.724 9.019 ( 0.000 -2.747 0.000) 2.747 9.171 ( 0.000 -1.600 0.000) 1.600 9.245 ( 0.000 -5.413 0.000) 5.413 9.311 ( 0.000 -8.160 0.000) 8.160 9.379 ( 0.000 -3.433 0.000) 3.433 10.764 ( 0.000 -3.309 0.000) 3.309 10.844 ( 0.000 -1.410 0.000) 1.410 10.919 ( 0.000 3.668 0.000) 3.668 10.960 ( 0.000 2.947 0.000) 2.947 11.012 ( 0.000 3.766 0.000) 3.766 11.444 ( 0.000 -1.977 0.000) 1.977 11.503 ( 0.000 -6.566 0.000) 6.566 11.559 ( 0.000 -1.809 0.000) 1.809 11.563 ( 0.000 -10.109 0.000) 10.109 11.586 ( 0.000 -1.685 0.000) 1.685 11.724 ( 0.000 -1.557 0.000) 1.557 12.059 ( 0.000 -7.319 0.000) 7.319 12.369 ( 0.000 1.315 0.000) 1.315 12.382 ( 0.000 6.280 0.000) 6.280 12.399 ( 0.000 2.389 0.000) 2.389 12.496 ( 0.000 5.679 0.000) 5.679 12.535 ( 0.000 3.911 0.000) 3.911 12.640 ( 0.000 4.155 0.000) 4.155 12.742 ( 0.000 0.989 0.000) 0.989 12.854 ( 0.000 1.687 0.000) 1.687 12.990 ( 0.000 2.497 0.000) 2.497 13.047 ( 0.000 -2.118 0.000) 2.118 13.062 ( 0.000 1.870 0.000) 1.870 13.174 ( 0.000 0.908 0.000) 0.908 13.337 ( 0.000 -4.873 0.000) 4.873 13.428 ( 0.000 -1.109 0.000) 1.109 13.520 ( 0.000 -0.124 0.000) 0.124 13.615 ( 0.000 -1.002 0.000) 1.002 13.775 ( 0.000 -3.029 0.000) 3.029 13.827 ( 0.000 2.399 0.000) 2.399 13.829 ( 0.000 -1.852 0.000) 1.852 13.959 ( 0.000 -0.744 0.000) 0.744 14.050 ( 0.000 3.382 0.000) 3.382 14.121 ( 0.000 1.530 0.000) 1.530 14.366 ( 0.000 8.236 0.000) 8.236 14.474 ( 0.000 5.152 0.000) 5.152 14.634 ( 0.000 2.831 0.000) 2.831 14.653 ( 0.000 0.085 0.000) 0.085 14.874 ( 0.000 -0.156 0.000) 0.156 15.113 ( 0.000 -2.557 0.000) 2.557 18.734 ( 0.000 4.611 0.000) 4.611 18.801 ( 0.000 4.342 0.000) 4.342 19.632 ( 0.000 -7.868 0.000) 7.868 19.878 ( 0.000 -10.582 0.000) 10.582 20.389 ( 0.000 6.799 0.000) 6.799 20.429 ( 0.000 8.238 0.000) 8.238 21.307 ( 0.000 -5.359 0.000) 5.359 21.536 ( 0.000 -11.460 0.000) 11.460 21.813 ( 0.000 0.733 0.000) 0.733 21.874 ( 0.000 0.604 0.000) 0.604 22.244 ( 0.000 -6.720 0.000) 6.720 22.433 ( 0.000 -10.046 0.000) 10.046 22.437 ( 0.000 8.530 0.000) 8.530 22.637 ( 0.000 0.480 0.000) 0.480 22.682 ( 0.000 -4.276 0.000) 4.276 22.909 ( 0.000 -7.776 0.000) 7.776 22.938 ( 0.000 -5.878 0.000) 5.878 23.048 ( 0.000 -1.442 0.000) 1.442 23.219 ( 0.000 -0.034 0.000) 0.034 23.263 ( 0.000 -0.568 0.000) 0.568 23.382 ( 0.000 3.490 0.000) 3.490 23.398 ( 0.000 6.266 0.000) 6.266 23.422 ( 0.000 4.102 0.000) 4.102 23.445 ( 0.000 6.369 0.000) 6.369 24.250 ( 0.000 -0.809 0.000) 0.809 24.279 ( 0.000 0.588 0.000) 0.588 24.336 ( 0.000 3.853 0.000) 3.853 24.389 ( 0.000 2.714 0.000) 2.714 24.399 ( 0.000 0.070 0.000) 0.070 24.651 ( 0.000 -5.435 0.000) 5.435 24.683 ( 0.000 -0.100 0.000) 0.100 24.762 ( 0.000 -1.681 0.000) 1.681 24.913 ( 0.000 3.064 0.000) 3.064 25.042 ( 0.000 -3.218 0.000) 3.218 25.133 ( 0.000 4.074 0.000) 4.074 25.193 ( 0.000 2.922 0.000) 2.922 25.290 ( 0.000 -2.371 0.000) 2.371 25.299 ( 0.000 3.382 0.000) 3.382 25.446 ( 0.000 3.838 0.000) 3.838 25.544 ( 0.000 -4.379 0.000) 4.379 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.25 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 16.158 18.878 0.000) 24.849 0.802 ( 20.293 17.320 0.000) 26.679 1.264 ( 11.446 19.728 0.000) 22.808 1.303 ( -2.134 7.137 0.000) 7.449 1.365 ( 4.386 13.493 0.000) 14.188 1.445 ( 6.939 0.642 0.000) 6.969 1.570 ( 6.616 2.206 0.000) 6.974 1.624 ( -2.283 -0.137 0.000) 2.288 1.727 ( -0.001 2.665 0.000) 2.665 1.768 ( -1.031 -0.381 0.000) 1.099 1.777 ( 0.814 2.583 0.000) 2.708 1.825 ( -2.016 2.070 0.000) 2.889 1.844 ( -1.589 -1.023 0.000) 1.890 1.862 ( 1.827 4.206 0.000) 4.586 1.947 ( 1.006 1.177 0.000) 1.548 1.991 ( -1.402 5.028 0.000) 5.219 2.051 ( -0.378 -1.413 0.000) 1.463 2.109 ( 1.059 3.164 0.000) 3.336 2.209 ( 0.711 2.246 0.000) 2.356 2.217 ( -0.657 1.427 0.000) 1.571 2.246 ( 1.429 -1.640 0.000) 2.175 2.272 ( -1.032 0.189 0.000) 1.049 2.321 ( -2.438 -1.139 0.000) 2.691 2.355 ( -2.489 -1.722 0.000) 3.026 2.415 ( -3.367 6.196 0.000) 7.052 2.474 ( 3.818 -0.931 0.000) 3.930 2.599 ( -0.007 0.650 0.000) 0.650 2.635 ( -0.029 -1.347 0.000) 1.347 2.709 ( -4.662 4.382 0.000) 6.398 2.844 ( 5.371 -0.287 0.000) 5.379 2.873 ( -3.253 1.565 0.000) 3.610 2.963 ( 1.758 0.257 0.000) 1.777 3.004 ( -5.226 4.067 0.000) 6.622 3.054 ( -4.565 -3.846 0.000) 5.969 3.129 ( -1.331 -4.916 0.000) 5.093 3.175 ( 0.019 1.036 0.000) 1.036 3.231 ( -2.300 -5.929 0.000) 6.359 3.325 ( 3.801 0.040 0.000) 3.801 3.351 ( 0.212 3.697 0.000) 3.703 3.421 ( -0.480 -0.885 0.000) 1.007 3.530 ( -0.295 4.150 0.000) 4.160 3.569 ( 2.485 1.434 0.000) 2.869 3.584 ( 2.204 -1.351 0.000) 2.585 3.717 ( -0.468 0.155 0.000) 0.493 3.792 ( -8.849 0.930 0.000) 8.898 3.869 ( -0.029 -1.368 0.000) 1.369 3.919 ( -0.648 0.220 0.000) 0.684 3.996 ( 2.984 0.362 0.000) 3.006 4.180 ( -11.452 -2.449 0.000) 11.711 4.212 ( -1.421 6.794 0.000) 6.941 4.231 ( -5.389 -2.331 0.000) 5.872 4.299 ( -2.847 -7.526 0.000) 8.046 4.368 ( 4.900 5.351 0.000) 7.255 4.460 ( -3.091 -0.429 0.000) 3.120 4.547 ( 3.364 1.288 0.000) 3.603 4.575 ( -4.235 0.024 0.000) 4.235 4.604 ( 2.499 0.089 0.000) 2.501 4.638 ( -1.667 -1.177 0.000) 2.041 4.733 ( 2.539 2.315 0.000) 3.436 4.854 ( -0.284 0.910 0.000) 0.954 4.897 ( -0.060 -0.187 0.000) 0.196 4.925 ( -0.245 0.487 0.000) 0.545 4.984 ( 1.176 -0.920 0.000) 1.493 5.017 ( 2.650 1.317 0.000) 2.960 5.103 ( 2.903 1.695 0.000) 3.362 5.255 ( 3.724 -3.760 0.000) 5.292 5.273 ( -1.281 -0.843 0.000) 1.533 5.309 ( -2.275 -0.879 0.000) 2.439 5.378 ( -2.621 -0.676 0.000) 2.707 5.509 ( 1.609 0.777 0.000) 1.786 5.631 ( -3.617 0.978 0.000) 3.747 5.701 ( -3.013 1.072 0.000) 3.198 5.770 ( 4.527 -2.122 0.000) 4.999 5.829 ( 5.877 -3.009 0.000) 6.602 5.897 ( 0.587 -4.420 0.000) 4.458 5.979 ( 0.745 -3.090 0.000) 3.178 6.111 ( -0.562 1.801 0.000) 1.886 6.163 ( -0.807 -2.320 0.000) 2.456 6.346 ( 0.622 1.943 0.000) 2.040 6.431 ( -1.544 9.415 0.000) 9.541 6.520 ( 2.431 9.015 0.000) 9.337 6.600 ( 1.283 1.092 0.000) 1.685 6.657 ( 1.740 0.253 0.000) 1.758 6.875 ( -4.061 3.115 0.000) 5.118 7.042 ( 0.637 7.007 0.000) 7.036 7.166 ( 5.874 -1.120 0.000) 5.980 7.214 ( -9.906 3.830 0.000) 10.621 7.407 ( -5.859 1.579 0.000) 6.068 7.625 ( 8.531 -0.046 0.000) 8.531 7.759 ( 10.643 -0.816 0.000) 10.674 7.843 ( -3.640 0.525 0.000) 3.678 8.031 ( 3.596 0.345 0.000) 3.613 8.063 ( -1.268 -0.667 0.000) 1.433 8.106 ( 3.649 0.619 0.000) 3.701 8.142 ( 1.492 -3.993 0.000) 4.263 8.221 ( 0.041 -2.205 0.000) 2.206 8.253 ( -2.361 0.119 0.000) 2.364 8.361 ( -0.365 0.773 0.000) 0.855 8.371 ( -0.480 -1.492 0.000) 1.568 8.458 ( -2.818 0.504 0.000) 2.863 8.508 ( -4.311 0.375 0.000) 4.327 8.577 ( -4.196 -2.597 0.000) 4.935 8.719 ( -0.924 -4.430 0.000) 4.525 8.725 ( -1.098 -5.945 0.000) 6.045 8.852 ( 4.003 0.629 0.000) 4.052 8.944 ( 6.141 -3.265 0.000) 6.955 8.961 ( 4.512 -1.792 0.000) 4.855 9.048 ( 4.616 -0.130 0.000) 4.618 9.146 ( -2.419 -2.141 0.000) 3.230 9.164 ( -4.790 -4.314 0.000) 6.446 9.236 ( -3.262 -1.637 0.000) 3.650 9.383 ( -4.952 -4.753 0.000) 6.864 10.803 ( 3.073 -3.889 0.000) 4.957 10.843 ( -0.141 -2.183 0.000) 2.188 10.923 ( 1.179 2.715 0.000) 2.960 10.973 ( 0.620 3.269 0.000) 3.327 11.014 ( 1.253 4.612 0.000) 4.779 11.257 ( -7.911 -0.681 0.000) 7.940 11.449 ( -5.301 -3.568 0.000) 6.390 11.467 ( -5.832 -2.903 0.000) 6.514 11.601 ( 1.297 -3.545 0.000) 3.775 11.624 ( 1.897 -5.788 0.000) 6.091 11.946 ( 11.217 -3.909 0.000) 11.879 12.061 ( 0.150 -7.129 0.000) 7.131 12.319 ( -1.238 2.501 0.000) 2.790 12.367 ( -1.159 6.138 0.000) 6.246 12.405 ( 0.353 2.497 0.000) 2.521 12.466 ( -2.101 4.427 0.000) 4.900 12.578 ( 2.690 3.298 0.000) 4.255 12.667 ( 2.387 2.734 0.000) 3.630 12.690 ( -2.316 3.281 0.000) 4.017 12.848 ( -4.317 0.429 0.000) 4.338 12.984 ( 1.996 0.630 0.000) 2.093 13.044 ( -1.324 1.298 0.000) 1.854 13.117 ( 2.948 -1.137 0.000) 3.160 13.169 ( -0.659 0.497 0.000) 0.826 13.346 ( 0.899 -4.760 0.000) 4.844 13.395 ( -1.832 -2.203 0.000) 2.866 13.609 ( 4.897 -4.141 0.000) 6.413 13.629 ( 1.336 -0.805 0.000) 1.560 13.741 ( -0.912 -1.282 0.000) 1.573 13.819 ( -1.097 -2.336 0.000) 2.581 13.874 ( 2.573 -1.550 0.000) 3.004 13.944 ( -1.545 -1.219 0.000) 1.968 14.079 ( 3.360 4.077 0.000) 5.283 14.150 ( 1.628 1.812 0.000) 2.436 14.361 ( -0.344 8.213 0.000) 8.220 14.449 ( -5.559 7.705 0.000) 9.501 14.520 ( -0.698 5.383 0.000) 5.428 14.626 ( -2.912 2.728 0.000) 3.990 15.015 ( 6.878 -5.695 0.000) 8.930 15.110 ( -0.473 -2.734 0.000) 2.775 18.744 ( 1.034 4.567 0.000) 4.682 18.791 ( -1.002 4.335 0.000) 4.449 19.655 ( 2.451 -7.894 0.000) 8.266 19.804 ( -5.385 -7.515 0.000) 9.246 20.392 ( 0.413 7.125 0.000) 7.137 20.419 ( -0.829 8.365 0.000) 8.406 21.404 ( 6.334 -12.489 0.000) 14.003 21.524 ( -1.263 -11.877 0.000) 11.944 21.825 ( 1.076 0.689 0.000) 1.278 21.867 ( -0.814 0.609 0.000) 1.016 22.301 ( 4.840 -7.492 0.000) 8.919 22.418 ( -1.384 -6.132 0.000) 6.286 22.456 ( 1.736 5.360 0.000) 5.634 22.572 ( -4.276 3.533 0.000) 5.547 22.744 ( 4.325 -5.814 0.000) 7.246 22.883 ( -2.202 -7.942 0.000) 8.241 22.958 ( 1.366 -4.693 0.000) 4.888 23.045 ( -0.396 -0.283 0.000) 0.487 23.099 ( -8.638 1.963 0.000) 8.858 23.156 ( -5.822 0.430 0.000) 5.838 23.387 ( -0.426 4.252 0.000) 4.274 23.394 ( -0.194 2.665 0.000) 2.672 23.437 ( 0.994 5.386 0.000) 5.477 23.453 ( 0.348 5.919 0.000) 5.929 24.272 ( 2.052 -0.351 0.000) 2.082 24.304 ( 1.488 1.499 0.000) 2.112 24.335 ( -0.144 2.956 0.000) 2.959 24.369 ( -1.720 1.416 0.000) 2.228 24.428 ( 2.592 1.580 0.000) 3.036 24.563 ( -4.565 0.793 0.000) 4.633 24.752 ( 1.966 -2.927 0.000) 3.526 24.764 ( 0.154 -1.645 0.000) 1.652 24.948 ( 3.067 3.275 0.000) 4.487 25.070 ( -2.371 2.467 0.000) 3.422 25.113 ( 3.608 1.102 0.000) 3.773 25.204 ( 0.288 2.689 0.000) 2.704 25.287 ( 0.254 2.159 0.000) 2.173 25.311 ( 0.254 -2.916 0.000) 2.927 25.440 ( -0.220 0.824 0.000) 0.853 25.513 ( -2.714 -4.296 0.000) 5.081 ======================= Grid point 7 (6/36) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( -9.555 10.038 0.000) 13.859 1.059 ( 9.555 10.038 0.000) 13.859 1.143 ( -10.811 12.218 0.000) 16.315 1.143 ( 10.811 12.218 0.000) 16.315 1.547 ( -4.116 0.417 0.000) 4.138 1.547 ( 4.116 0.417 0.000) 4.138 1.648 ( -5.510 -0.298 0.000) 5.518 1.648 ( 5.510 -0.298 0.000) 5.518 1.721 ( -0.291 2.784 0.000) 2.799 1.721 ( 0.291 2.784 0.000) 2.799 1.808 ( -0.529 2.656 0.000) 2.709 1.808 ( 0.529 2.656 0.000) 2.709 1.909 ( -4.715 4.922 0.000) 6.816 1.909 ( 4.715 4.922 0.000) 6.816 1.942 ( -0.001 5.240 0.000) 5.240 1.942 ( 0.001 5.240 0.000) 5.240 2.088 ( -5.036 6.526 0.000) 8.243 2.088 ( 5.036 6.526 0.000) 8.243 2.213 ( -1.571 0.904 0.000) 1.813 2.213 ( 1.571 0.904 0.000) 1.813 2.271 ( -0.221 1.410 0.000) 1.427 2.271 ( 0.221 1.410 0.000) 1.427 2.292 ( -0.284 -0.441 0.000) 0.525 2.292 ( 0.284 -0.441 0.000) 0.525 2.487 ( -7.344 3.764 0.000) 8.252 2.487 ( 7.344 3.764 0.000) 8.252 2.565 ( -0.187 1.665 0.000) 1.676 2.565 ( 0.187 1.665 0.000) 1.676 2.720 ( -6.750 1.484 0.000) 6.911 2.720 ( 6.750 1.484 0.000) 6.911 2.942 ( -3.130 -2.111 0.000) 3.775 2.942 ( 3.130 -2.111 0.000) 3.775 3.002 ( -0.045 -7.243 0.000) 7.243 3.002 ( 0.045 -7.243 0.000) 7.243 3.119 ( -3.556 -0.995 0.000) 3.693 3.119 ( 3.556 -0.995 0.000) 3.693 3.281 ( -3.379 -0.852 0.000) 3.485 3.281 ( 3.379 -0.852 0.000) 3.485 3.410 ( -2.654 -0.847 0.000) 2.786 3.410 ( 2.654 -0.847 0.000) 2.786 3.514 ( -0.397 9.406 0.000) 9.415 3.514 ( 0.397 9.406 0.000) 9.415 3.684 ( -1.574 -1.786 0.000) 2.380 3.684 ( 1.574 -1.786 0.000) 2.380 3.800 ( -5.440 -1.882 0.000) 5.756 3.800 ( 5.440 -1.882 0.000) 5.756 3.975 ( -7.123 -1.801 0.000) 7.347 3.975 ( 7.123 -1.801 0.000) 7.347 4.122 ( -5.854 0.218 0.000) 5.858 4.122 ( 5.854 0.218 0.000) 5.858 4.212 ( -1.135 -0.844 0.000) 1.414 4.212 ( 1.135 -0.844 0.000) 1.414 4.452 ( -0.733 -3.614 0.000) 3.687 4.452 ( 0.733 -3.614 0.000) 3.687 4.521 ( -3.516 4.430 0.000) 5.656 4.521 ( 3.516 4.430 0.000) 5.656 4.647 ( -0.023 -0.864 0.000) 0.864 4.647 ( 0.023 -0.864 0.000) 0.864 4.790 ( -1.751 3.186 0.000) 3.636 4.790 ( 1.751 3.186 0.000) 3.636 4.913 ( -0.247 -2.102 0.000) 2.117 4.913 ( 0.247 -2.102 0.000) 2.117 5.017 ( -0.633 2.478 0.000) 2.558 5.017 ( 0.633 2.478 0.000) 2.558 5.201 ( -2.589 0.042 0.000) 2.589 5.201 ( 2.589 0.042 0.000) 2.589 5.279 ( -0.286 -0.536 0.000) 0.608 5.279 ( 0.286 -0.536 0.000) 0.608 5.445 ( -3.274 -1.514 0.000) 3.608 5.445 ( 3.274 -1.514 0.000) 3.608 5.636 ( -2.124 3.294 0.000) 3.920 5.636 ( 2.124 3.294 0.000) 3.920 5.850 ( -0.695 -5.542 0.000) 5.585 5.850 ( 0.695 -5.542 0.000) 5.585 5.957 ( -2.524 -3.430 0.000) 4.259 5.957 ( 2.524 -3.430 0.000) 4.259 6.124 ( -1.169 -0.890 0.000) 1.469 6.124 ( 1.169 -0.890 0.000) 1.469 6.382 ( -2.124 5.796 0.000) 6.173 6.382 ( 2.124 5.796 0.000) 6.173 6.568 ( -2.430 7.833 0.000) 8.201 6.568 ( 2.430 7.833 0.000) 8.201 6.771 ( -3.506 0.537 0.000) 3.547 6.771 ( 3.506 0.537 0.000) 3.547 7.079 ( -3.161 6.594 0.000) 7.313 7.079 ( 3.161 6.594 0.000) 7.313 7.289 ( -6.255 0.191 0.000) 6.258 7.289 ( 6.255 0.191 0.000) 6.258 7.755 ( -5.595 -0.365 0.000) 5.606 7.755 ( 5.595 -0.365 0.000) 5.606 7.947 ( -8.562 -2.905 0.000) 9.041 7.947 ( 8.562 -2.905 0.000) 9.041 8.131 ( -1.036 -1.139 0.000) 1.539 8.131 ( 1.036 -1.139 0.000) 1.539 8.184 ( -1.514 -0.412 0.000) 1.569 8.184 ( 1.514 -0.412 0.000) 1.569 8.283 ( -4.256 0.625 0.000) 4.301 8.283 ( 4.256 0.625 0.000) 4.301 8.388 ( -0.223 -0.231 0.000) 0.321 8.388 ( 0.223 -0.231 0.000) 0.321 8.516 ( -0.901 -1.051 0.000) 1.384 8.516 ( 0.901 -1.051 0.000) 1.384 8.711 ( -0.003 -5.363 0.000) 5.363 8.711 ( 0.003 -5.363 0.000) 5.363 8.930 ( -3.328 -1.053 0.000) 3.490 8.930 ( 3.328 -1.053 0.000) 3.490 9.080 ( -4.237 -3.992 0.000) 5.821 9.080 ( 4.237 -3.992 0.000) 5.821 9.137 ( -0.135 -2.089 0.000) 2.093 9.137 ( 0.135 -2.089 0.000) 2.093 9.240 ( -3.897 -1.092 0.000) 4.047 9.240 ( 3.897 -1.092 0.000) 4.047 10.836 ( -0.113 -3.208 0.000) 3.210 10.836 ( 0.113 -3.208 0.000) 3.210 10.957 ( -0.347 3.588 0.000) 3.605 10.957 ( 0.347 3.588 0.000) 3.605 11.114 ( -7.197 -0.853 0.000) 7.247 11.114 ( 7.197 -0.853 0.000) 7.247 11.399 ( -0.978 -0.599 0.000) 1.146 11.399 ( 0.978 -0.599 0.000) 1.146 11.628 ( -1.139 -4.368 0.000) 4.514 11.628 ( 1.139 -4.368 0.000) 4.514 12.052 ( -0.107 -5.820 0.000) 5.821 12.052 ( 0.107 -5.820 0.000) 5.821 12.340 ( -0.151 4.438 0.000) 4.441 12.340 ( 0.151 4.438 0.000) 4.441 12.425 ( -0.970 3.285 0.000) 3.425 12.425 ( 0.970 3.285 0.000) 3.425 12.628 ( -2.209 2.014 0.000) 2.989 12.628 ( 2.209 2.014 0.000) 2.989 12.752 ( -2.780 2.247 0.000) 3.575 12.752 ( 2.780 2.247 0.000) 3.575 13.018 ( -0.901 0.882 0.000) 1.261 13.018 ( 0.901 0.882 0.000) 1.261 13.151 ( -0.194 0.203 0.000) 0.281 13.151 ( 0.194 0.203 0.000) 0.281 13.367 ( -0.950 -3.835 0.000) 3.951 13.367 ( 0.950 -3.835 0.000) 3.951 13.644 ( -0.035 -1.866 0.000) 1.866 13.644 ( 0.035 -1.866 0.000) 1.866 13.775 ( -3.350 -3.178 0.000) 4.618 13.775 ( 3.350 -3.178 0.000) 4.618 13.914 ( -0.594 -1.827 0.000) 1.921 13.914 ( 0.594 -1.827 0.000) 1.921 14.142 ( -0.575 3.543 0.000) 3.589 14.142 ( 0.575 3.543 0.000) 3.589 14.370 ( -0.335 8.469 0.000) 8.475 14.370 ( 0.335 8.469 0.000) 8.475 14.563 ( -0.800 3.690 0.000) 3.775 14.563 ( 0.800 3.690 0.000) 3.775 15.089 ( -0.308 -3.730 0.000) 3.743 15.089 ( 0.308 -3.730 0.000) 3.743 18.768 ( -0.396 4.455 0.000) 4.472 18.768 ( 0.396 4.455 0.000) 4.472 19.717 ( -0.647 -7.718 0.000) 7.745 19.717 ( 0.647 -7.718 0.000) 7.745 20.403 ( -0.016 7.769 0.000) 7.769 20.403 ( 0.016 7.769 0.000) 7.769 21.487 ( -2.062 -12.948 0.000) 13.111 21.487 ( 2.062 -12.948 0.000) 13.111 21.847 ( -0.926 0.637 0.000) 1.124 21.847 ( 0.926 0.637 0.000) 1.124 22.378 ( -1.240 -6.464 0.000) 6.582 22.378 ( 1.240 -6.464 0.000) 6.582 22.502 ( -1.871 5.208 0.000) 5.534 22.502 ( 1.871 5.208 0.000) 5.534 22.825 ( -1.191 -7.569 0.000) 7.662 22.825 ( 1.191 -7.569 0.000) 7.662 22.992 ( -1.569 -1.243 0.000) 2.002 22.992 ( 1.569 -1.243 0.000) 2.002 23.069 ( -0.946 -0.779 0.000) 1.225 23.069 ( 0.946 -0.779 0.000) 1.225 23.387 ( -0.010 3.253 0.000) 3.253 23.387 ( 0.010 3.253 0.000) 3.253 23.451 ( -0.057 5.737 0.000) 5.738 23.451 ( 0.057 5.737 0.000) 5.738 24.310 ( -1.336 0.771 0.000) 1.543 24.310 ( 1.336 0.771 0.000) 1.543 24.339 ( -0.304 2.207 0.000) 2.228 24.339 ( 0.304 2.207 0.000) 2.228 24.487 ( -2.147 1.820 0.000) 2.815 24.487 ( 2.147 1.820 0.000) 2.815 24.766 ( -0.003 -1.679 0.000) 1.679 24.766 ( 0.003 -1.679 0.000) 1.679 25.008 ( -1.778 4.325 0.000) 4.676 25.008 ( 1.778 4.325 0.000) 4.676 25.187 ( -1.842 0.994 0.000) 2.093 25.187 ( 1.842 0.994 0.000) 2.093 25.298 ( -0.244 0.783 0.000) 0.820 25.298 ( 0.244 0.783 0.000) 0.820 25.461 ( -1.243 -3.882 0.000) 4.077 25.461 ( 1.243 -3.882 0.000) 4.077 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 0.000 21.436 0.000) 21.436 1.056 ( 0.000 17.784 0.000) 17.784 1.289 ( 0.000 4.884 0.000) 4.884 1.392 ( 0.000 -0.034 0.000) 0.034 1.404 ( 0.000 -1.718 0.000) 1.718 1.556 ( 0.000 3.637 0.000) 3.637 1.626 ( 0.000 -2.161 0.000) 2.161 1.707 ( 0.000 6.338 0.000) 6.338 1.766 ( 0.000 -0.534 0.000) 0.534 1.778 ( 0.000 0.949 0.000) 0.949 1.832 ( 0.000 3.801 0.000) 3.801 1.865 ( 0.000 5.146 0.000) 5.146 1.871 ( 0.000 -2.304 0.000) 2.304 1.929 ( 0.000 0.295 0.000) 0.295 1.969 ( 0.000 -2.849 0.000) 2.849 1.993 ( 0.000 -4.157 0.000) 4.157 1.997 ( 0.000 3.418 0.000) 3.418 2.083 ( 0.000 -2.471 0.000) 2.471 2.141 ( 0.000 -6.686 0.000) 6.686 2.221 ( 0.000 -2.750 0.000) 2.750 2.227 ( 0.000 3.572 0.000) 3.572 2.293 ( 0.000 -5.360 0.000) 5.360 2.297 ( 0.000 10.957 0.000) 10.957 2.367 ( 0.000 2.757 0.000) 2.757 2.491 ( 0.000 -2.607 0.000) 2.607 2.533 ( 0.000 -8.044 0.000) 8.044 2.627 ( 0.000 4.110 0.000) 4.110 2.647 ( 0.000 14.107 0.000) 14.107 2.766 ( 0.000 2.333 0.000) 2.333 2.846 ( 0.000 -1.406 0.000) 1.406 2.918 ( 0.000 -4.694 0.000) 4.694 2.940 ( 0.000 -7.583 0.000) 7.583 2.995 ( 0.000 -5.558 0.000) 5.558 3.090 ( 0.000 -4.995 0.000) 4.995 3.194 ( 0.000 3.306 0.000) 3.306 3.241 ( 0.000 18.511 0.000) 18.511 3.312 ( 0.000 6.170 0.000) 6.170 3.335 ( 0.000 -1.206 0.000) 1.206 3.365 ( 0.000 10.474 0.000) 10.474 3.465 ( 0.000 4.176 0.000) 4.176 3.543 ( 0.000 7.979 0.000) 7.979 3.555 ( 0.000 -2.969 0.000) 2.969 3.691 ( 0.000 1.315 0.000) 1.315 3.692 ( 0.000 -1.375 0.000) 1.375 3.891 ( 0.000 3.384 0.000) 3.384 3.942 ( 0.000 3.685 0.000) 3.685 3.975 ( 0.000 3.531 0.000) 3.531 4.043 ( 0.000 9.382 0.000) 9.382 4.171 ( 0.000 -0.412 0.000) 0.412 4.233 ( 0.000 -3.709 0.000) 3.709 4.305 ( 0.000 1.890 0.000) 1.890 4.391 ( 0.000 6.265 0.000) 6.265 4.425 ( 0.000 -5.044 0.000) 5.044 4.447 ( 0.000 3.070 0.000) 3.070 4.554 ( 0.000 -4.210 0.000) 4.210 4.581 ( 0.000 5.840 0.000) 5.840 4.629 ( 0.000 -4.187 0.000) 4.187 4.638 ( 0.000 0.216 0.000) 0.216 4.716 ( 0.000 1.044 0.000) 1.044 4.848 ( 0.000 -4.875 0.000) 4.875 4.886 ( 0.000 -5.471 0.000) 5.471 4.943 ( 0.000 -0.436 0.000) 0.436 4.948 ( 0.000 -5.795 0.000) 5.795 5.009 ( 0.000 8.988 0.000) 8.988 5.069 ( 0.000 -2.464 0.000) 2.464 5.149 ( 0.000 1.056 0.000) 1.056 5.210 ( 0.000 -8.215 0.000) 8.215 5.254 ( 0.000 -0.834 0.000) 0.834 5.365 ( 0.000 3.084 0.000) 3.084 5.572 ( 0.000 4.845 0.000) 4.845 5.597 ( 0.000 -3.262 0.000) 3.262 5.683 ( 0.000 -3.045 0.000) 3.045 5.742 ( 0.000 2.393 0.000) 2.393 5.787 ( 0.000 -2.652 0.000) 2.652 5.843 ( 0.000 -0.142 0.000) 0.142 5.889 ( 0.000 -4.597 0.000) 4.597 6.091 ( 0.000 -3.075 0.000) 3.075 6.147 ( 0.000 -5.634 0.000) 5.634 6.418 ( 0.000 8.799 0.000) 8.799 6.524 ( 0.000 2.885 0.000) 2.885 6.701 ( 0.000 7.559 0.000) 7.559 6.704 ( 0.000 11.895 0.000) 11.895 6.746 ( 0.000 5.154 0.000) 5.154 6.976 ( 0.000 4.972 0.000) 4.972 7.048 ( 0.000 -1.480 0.000) 1.480 7.187 ( 0.000 3.784 0.000) 3.784 7.426 ( 0.000 0.892 0.000) 0.892 7.494 ( 0.000 2.623 0.000) 2.623 7.507 ( 0.000 0.674 0.000) 0.674 7.647 ( 0.000 -1.763 0.000) 1.763 7.896 ( 0.000 -0.161 0.000) 0.161 7.964 ( 0.000 -6.683 0.000) 6.683 7.993 ( 0.000 -1.468 0.000) 1.468 8.113 ( 0.000 4.353 0.000) 4.353 8.116 ( 0.000 1.620 0.000) 1.620 8.216 ( 0.000 1.128 0.000) 1.128 8.266 ( 0.000 -0.502 0.000) 0.502 8.295 ( 0.000 -1.869 0.000) 1.869 8.416 ( 0.000 0.474 0.000) 0.474 8.484 ( 0.000 -0.571 0.000) 0.571 8.509 ( 0.000 -9.382 0.000) 9.382 8.554 ( 0.000 -8.134 0.000) 8.134 8.586 ( 0.000 -1.240 0.000) 1.240 8.666 ( 0.000 -6.880 0.000) 6.880 8.733 ( 0.000 1.246 0.000) 1.246 8.867 ( 0.000 0.165 0.000) 0.165 8.904 ( 0.000 -4.088 0.000) 4.088 8.935 ( 0.000 -4.049 0.000) 4.049 8.964 ( 0.000 -11.333 0.000) 11.333 9.139 ( 0.000 -4.585 0.000) 4.585 9.231 ( 0.000 -1.347 0.000) 1.347 9.300 ( 0.000 -3.648 0.000) 3.648 10.707 ( 0.000 -1.901 0.000) 1.901 10.770 ( 0.000 -3.948 0.000) 3.948 11.010 ( 0.000 1.875 0.000) 1.875 11.024 ( 0.000 4.997 0.000) 4.997 11.123 ( 0.000 3.761 0.000) 3.761 11.330 ( 0.000 -8.735 0.000) 8.735 11.371 ( 0.000 -5.477 0.000) 5.477 11.397 ( 0.000 -1.748 0.000) 1.748 11.513 ( 0.000 -2.783 0.000) 2.783 11.596 ( 0.000 3.147 0.000) 3.147 11.661 ( 0.000 -4.436 0.000) 4.436 11.927 ( 0.000 -5.354 0.000) 5.354 12.447 ( 0.000 5.842 0.000) 5.842 12.452 ( 0.000 2.656 0.000) 2.656 12.487 ( 0.000 3.734 0.000) 3.734 12.616 ( 0.000 5.228 0.000) 5.228 12.620 ( 0.000 3.692 0.000) 3.692 12.743 ( 0.000 5.139 0.000) 5.139 12.793 ( 0.000 3.967 0.000) 3.967 12.883 ( 0.000 0.443 0.000) 0.443 12.989 ( 0.000 -3.151 0.000) 3.151 13.012 ( 0.000 -1.758 0.000) 1.758 13.100 ( 0.000 1.437 0.000) 1.437 13.152 ( 0.000 -1.980 0.000) 1.980 13.298 ( 0.000 1.363 0.000) 1.363 13.402 ( 0.000 -1.343 0.000) 1.343 13.514 ( 0.000 -0.177 0.000) 0.177 13.607 ( 0.000 0.650 0.000) 0.650 13.692 ( 0.000 -4.540 0.000) 4.540 13.779 ( 0.000 -2.855 0.000) 2.855 13.883 ( 0.000 2.647 0.000) 2.647 13.951 ( 0.000 -0.162 0.000) 0.162 14.119 ( 0.000 2.950 0.000) 2.950 14.155 ( 0.000 1.506 0.000) 1.506 14.551 ( 0.000 8.439 0.000) 8.439 14.607 ( 0.000 6.895 0.000) 6.895 14.663 ( 0.000 0.997 0.000) 0.997 14.691 ( 0.000 2.066 0.000) 2.066 14.865 ( 0.000 -0.779 0.000) 0.779 15.036 ( 0.000 -4.641 0.000) 4.641 18.867 ( 0.000 7.798 0.000) 7.798 18.933 ( 0.000 8.109 0.000) 8.109 19.444 ( 0.000 -9.505 0.000) 9.505 19.634 ( 0.000 -12.279 0.000) 12.279 20.546 ( 0.000 7.839 0.000) 7.839 20.609 ( 0.000 8.740 0.000) 8.740 21.141 ( 0.000 -10.055 0.000) 10.055 21.271 ( 0.000 -12.911 0.000) 12.911 21.835 ( 0.000 1.264 0.000) 1.264 21.886 ( 0.000 0.386 0.000) 0.386 22.087 ( 0.000 -6.711 0.000) 6.711 22.204 ( 0.000 -10.557 0.000) 10.557 22.596 ( 0.000 3.510 0.000) 3.510 22.634 ( 0.000 -0.251 0.000) 0.251 22.652 ( 0.000 3.407 0.000) 3.407 22.765 ( 0.000 -5.540 0.000) 5.540 22.821 ( 0.000 -4.463 0.000) 4.463 23.004 ( 0.000 -2.724 0.000) 2.724 23.221 ( 0.000 0.220 0.000) 0.220 23.252 ( 0.000 -0.573 0.000) 0.573 23.467 ( 0.000 4.162 0.000) 4.162 23.512 ( 0.000 4.078 0.000) 4.078 23.517 ( 0.000 4.562 0.000) 4.562 23.562 ( 0.000 4.338 0.000) 4.338 24.230 ( 0.000 -0.999 0.000) 0.999 24.258 ( 0.000 -2.079 0.000) 2.079 24.387 ( 0.000 1.968 0.000) 1.968 24.406 ( 0.000 0.589 0.000) 0.589 24.492 ( 0.000 5.134 0.000) 5.134 24.565 ( 0.000 -2.376 0.000) 2.376 24.671 ( 0.000 -1.295 0.000) 1.295 24.708 ( 0.000 -3.512 0.000) 3.512 24.949 ( 0.000 0.440 0.000) 0.440 24.978 ( 0.000 -2.465 0.000) 2.465 25.191 ( 0.000 -1.681 0.000) 1.681 25.242 ( 0.000 4.740 0.000) 4.740 25.323 ( 0.000 4.123 0.000) 4.123 25.355 ( 0.000 0.882 0.000) 0.882 25.462 ( 0.000 -1.420 0.000) 1.420 25.513 ( 0.000 2.244 0.000) 2.244 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.25 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( 7.807 16.416 0.000) 18.177 1.169 ( 11.248 15.459 0.000) 19.118 1.338 ( -0.073 1.590 0.000) 1.591 1.395 ( -0.463 1.897 0.000) 1.953 1.477 ( 9.535 0.218 0.000) 9.537 1.577 ( 1.732 4.516 0.000) 4.836 1.617 ( -2.009 0.826 0.000) 2.172 1.651 ( -0.951 -0.118 0.000) 0.958 1.715 ( -4.877 -2.420 0.000) 5.444 1.772 ( -0.250 0.709 0.000) 0.751 1.823 ( -1.601 1.214 0.000) 2.009 1.878 ( 0.904 1.496 0.000) 1.747 1.919 ( 1.657 4.785 0.000) 5.064 1.945 ( -0.411 -4.075 0.000) 4.095 1.975 ( 0.821 1.904 0.000) 2.073 1.995 ( 0.176 -0.071 0.000) 0.189 2.044 ( 6.885 -0.065 0.000) 6.885 2.099 ( 1.525 -3.516 0.000) 3.833 2.150 ( 0.853 -6.322 0.000) 6.380 2.223 ( 0.844 -2.397 0.000) 2.541 2.264 ( -1.213 -4.638 0.000) 4.794 2.283 ( 4.209 3.036 0.000) 5.190 2.327 ( 0.224 4.787 0.000) 4.792 2.370 ( 3.549 9.196 0.000) 9.857 2.495 ( 0.784 -3.126 0.000) 3.223 2.510 ( 1.661 -4.080 0.000) 4.405 2.615 ( 0.651 2.910 0.000) 2.982 2.720 ( 3.385 9.172 0.000) 9.777 2.811 ( 1.957 3.700 0.000) 4.186 2.829 ( -0.173 2.705 0.000) 2.711 2.881 ( 1.206 -5.156 0.000) 5.295 2.938 ( -4.903 -0.800 0.000) 4.968 3.028 ( 3.827 -5.438 0.000) 6.649 3.058 ( -5.278 0.347 0.000) 5.289 3.168 ( -7.607 16.418 0.000) 18.094 3.218 ( -0.977 2.300 0.000) 2.499 3.225 ( -6.740 6.186 0.000) 9.148 3.351 ( -2.250 5.147 0.000) 5.618 3.367 ( 4.965 -0.293 0.000) 4.974 3.497 ( 1.484 1.650 0.000) 2.219 3.536 ( -1.195 -3.265 0.000) 3.476 3.607 ( 4.322 6.908 0.000) 8.149 3.639 ( 1.270 3.800 0.000) 4.007 3.727 ( -0.046 2.220 0.000) 2.221 3.856 ( -6.459 3.884 0.000) 7.537 3.901 ( -0.304 1.990 0.000) 2.014 3.954 ( -6.081 4.769 0.000) 7.728 4.010 ( -1.038 0.269 0.000) 1.073 4.077 ( -4.174 -3.290 0.000) 5.315 4.140 ( -7.534 -0.006 0.000) 7.534 4.239 ( -6.591 0.686 0.000) 6.627 4.334 ( -3.563 4.049 0.000) 5.394 4.414 ( -2.624 -0.542 0.000) 2.679 4.464 ( -0.540 1.543 0.000) 1.635 4.529 ( 1.274 -2.734 0.000) 3.016 4.595 ( 0.779 -1.924 0.000) 2.076 4.628 ( -0.206 -0.465 0.000) 0.508 4.647 ( -1.367 2.531 0.000) 2.876 4.729 ( 4.504 -2.523 0.000) 5.162 4.831 ( 0.122 -3.945 0.000) 3.947 4.895 ( -2.105 -1.922 0.000) 2.850 4.959 ( -3.106 3.530 0.000) 4.702 5.007 ( 7.374 -1.493 0.000) 7.524 5.042 ( 3.202 3.497 0.000) 4.741 5.105 ( 3.453 -4.943 0.000) 6.030 5.169 ( 2.168 1.792 0.000) 2.813 5.216 ( 0.366 -6.699 0.000) 6.709 5.285 ( 1.285 -1.530 0.000) 1.999 5.353 ( 0.593 3.396 0.000) 3.448 5.561 ( -3.059 2.556 0.000) 3.986 5.624 ( 2.666 -0.445 0.000) 2.703 5.683 ( 0.925 -1.538 0.000) 1.794 5.752 ( -0.545 -1.053 0.000) 1.185 5.776 ( -2.298 -0.036 0.000) 2.298 5.824 ( 1.783 -2.647 0.000) 3.192 5.891 ( 0.172 -4.550 0.000) 4.553 6.082 ( -1.098 -2.954 0.000) 3.152 6.111 ( -3.062 -5.342 0.000) 6.157 6.461 ( 4.123 8.952 0.000) 9.856 6.600 ( 3.877 5.880 0.000) 7.043 6.671 ( 0.732 6.764 0.000) 6.804 6.746 ( 2.786 10.475 0.000) 10.839 6.757 ( 1.300 6.573 0.000) 6.700 6.958 ( -2.450 5.284 0.000) 5.824 7.110 ( 5.492 -0.782 0.000) 5.547 7.181 ( 0.283 2.208 0.000) 2.226 7.272 ( -9.137 1.605 0.000) 9.277 7.425 ( -6.923 -0.550 0.000) 6.945 7.621 ( 7.029 0.015 0.000) 7.029 7.731 ( 6.599 -1.976 0.000) 6.888 7.849 ( -3.397 0.124 0.000) 3.399 7.996 ( 1.026 -5.084 0.000) 5.186 8.015 ( 1.622 -1.756 0.000) 2.391 8.086 ( -1.463 -0.779 0.000) 1.657 8.161 ( 3.594 3.985 0.000) 5.366 8.211 ( 0.362 1.117 0.000) 1.174 8.251 ( -1.234 -0.126 0.000) 1.240 8.329 ( 1.958 -0.625 0.000) 2.055 8.386 ( -2.318 -0.585 0.000) 2.391 8.468 ( -2.259 -3.432 0.000) 4.109 8.490 ( -0.764 -2.913 0.000) 3.012 8.535 ( -1.898 -5.707 0.000) 6.014 8.561 ( -1.840 -2.110 0.000) 2.800 8.600 ( -3.358 -4.128 0.000) 5.321 8.831 ( 6.114 -3.481 0.000) 7.035 8.869 ( 0.801 -5.157 0.000) 5.219 8.906 ( -0.941 -4.076 0.000) 4.184 8.958 ( 3.390 -7.271 0.000) 8.022 9.027 ( 5.988 -3.027 0.000) 6.710 9.101 ( -3.055 -3.641 0.000) 4.753 9.195 ( -3.542 -1.436 0.000) 3.822 9.275 ( -3.427 -4.564 0.000) 5.708 10.734 ( 2.289 -2.444 0.000) 3.348 10.770 ( -0.001 -3.598 0.000) 3.598 10.984 ( -0.321 2.467 0.000) 2.488 11.049 ( 0.441 2.940 0.000) 2.973 11.121 ( 0.064 3.640 0.000) 3.641 11.260 ( -8.798 0.429 0.000) 8.809 11.328 ( -0.854 -7.187 0.000) 7.237 11.352 ( -1.696 -5.069 0.000) 5.345 11.537 ( 2.011 -1.810 0.000) 2.706 11.564 ( 0.154 1.067 0.000) 1.078 11.844 ( 9.807 -5.456 0.000) 11.222 11.934 ( 0.723 -5.104 0.000) 5.155 12.428 ( -0.451 6.326 0.000) 6.342 12.454 ( 0.049 2.348 0.000) 2.348 12.476 ( -0.838 4.314 0.000) 4.394 12.568 ( -3.188 5.003 0.000) 5.932 12.652 ( 1.484 3.532 0.000) 3.831 12.730 ( -2.052 3.663 0.000) 4.198 12.788 ( 0.746 5.267 0.000) 5.320 12.874 ( -2.306 1.654 0.000) 2.838 12.980 ( 1.581 -2.873 0.000) 3.279 13.038 ( 0.422 -3.099 0.000) 3.128 13.103 ( 0.653 0.808 0.000) 1.039 13.144 ( -0.880 -1.640 0.000) 1.861 13.305 ( 0.738 0.927 0.000) 1.185 13.368 ( -2.570 -0.581 0.000) 2.634 13.552 ( 2.739 -1.796 0.000) 3.276 13.611 ( -0.136 -1.114 0.000) 1.122 13.703 ( 1.712 -1.866 0.000) 2.532 13.791 ( 0.383 -1.526 0.000) 1.573 13.855 ( -1.481 0.315 0.000) 1.515 13.919 ( -2.907 -1.059 0.000) 3.094 14.160 ( 3.774 3.411 0.000) 5.087 14.196 ( 2.836 2.131 0.000) 3.548 14.540 ( -1.004 7.755 0.000) 7.820 14.590 ( -4.763 4.358 0.000) 6.456 14.618 ( 1.039 5.813 0.000) 5.905 14.682 ( -1.620 2.478 0.000) 2.961 14.928 ( 4.818 -3.212 0.000) 5.791 15.030 ( -0.808 -4.693 0.000) 4.762 18.876 ( 0.996 7.824 0.000) 7.887 18.923 ( -1.009 8.039 0.000) 8.102 19.467 ( 2.384 -9.597 0.000) 9.889 19.598 ( -3.485 -11.212 0.000) 11.741 20.554 ( 0.861 7.985 0.000) 8.031 20.598 ( -1.044 8.598 0.000) 8.662 21.167 ( 2.475 -11.177 0.000) 11.448 21.256 ( -1.550 -12.863 0.000) 12.956 21.844 ( 0.848 1.055 0.000) 1.354 21.879 ( -0.730 0.472 0.000) 0.869 22.115 ( 2.650 -8.044 0.000) 8.469 22.195 ( -1.013 -10.520 0.000) 10.569 22.605 ( 1.062 3.654 0.000) 3.805 22.639 ( 0.094 3.628 0.000) 3.629 22.667 ( 1.693 -0.993 0.000) 1.963 22.745 ( -1.659 -4.749 0.000) 5.030 22.859 ( 3.621 -3.807 0.000) 5.254 23.004 ( -0.133 -2.892 0.000) 2.895 23.146 ( -8.364 1.741 0.000) 8.544 23.164 ( -5.696 0.381 0.000) 5.709 23.465 ( -0.325 3.646 0.000) 3.660 23.474 ( -1.555 3.909 0.000) 4.207 23.546 ( 1.175 4.301 0.000) 4.459 23.565 ( 0.095 4.177 0.000) 4.178 24.261 ( 2.904 -0.529 0.000) 2.952 24.300 ( 3.008 -1.318 0.000) 3.284 24.377 ( -1.100 1.546 0.000) 1.897 24.396 ( -0.960 0.842 0.000) 1.277 24.502 ( 1.070 4.225 0.000) 4.358 24.555 ( -1.110 -0.583 0.000) 1.254 24.692 ( 1.620 -2.773 0.000) 3.211 24.712 ( 0.326 -3.317 0.000) 3.333 24.985 ( 3.752 0.298 0.000) 3.764 25.033 ( 5.407 -2.502 0.000) 5.958 25.159 ( -3.078 -0.667 0.000) 3.150 25.232 ( -1.856 1.161 0.000) 2.189 25.327 ( 0.587 3.785 0.000) 3.830 25.356 ( 0.224 2.828 0.000) 2.837 25.437 ( -1.870 -0.781 0.000) 2.027 25.489 ( -2.502 2.348 0.000) 3.432 ======================= Grid point 12 (9/36) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( -3.671 8.223 0.000) 9.005 1.276 ( 3.671 8.223 0.000) 9.005 1.344 ( -3.118 8.037 0.000) 8.621 1.344 ( 3.118 8.037 0.000) 8.621 1.567 ( -0.168 -0.394 0.000) 0.428 1.567 ( 0.168 -0.394 0.000) 0.428 1.621 ( -3.855 1.131 0.000) 4.018 1.621 ( 3.855 1.131 0.000) 4.018 1.745 ( -3.036 0.312 0.000) 3.052 1.745 ( 3.036 0.312 0.000) 3.052 1.831 ( -0.819 0.023 0.000) 0.819 1.831 ( 0.819 0.023 0.000) 0.819 1.942 ( -1.841 0.649 0.000) 1.951 1.942 ( 1.841 0.649 0.000) 1.951 1.988 ( -0.454 -0.073 0.000) 0.460 1.988 ( 0.454 -0.073 0.000) 0.460 2.117 ( -0.200 -2.433 0.000) 2.441 2.117 ( 0.200 -2.433 0.000) 2.441 2.188 ( -3.448 -5.612 0.000) 6.586 2.188 ( 3.448 -5.612 0.000) 6.586 2.276 ( -1.120 -1.289 0.000) 1.708 2.276 ( 1.120 -1.289 0.000) 1.708 2.401 ( -1.140 2.988 0.000) 3.198 2.401 ( 1.140 2.988 0.000) 3.198 2.598 ( -6.673 0.558 0.000) 6.696 2.598 ( 6.673 0.558 0.000) 6.696 2.677 ( -3.807 2.797 0.000) 4.724 2.677 ( 3.807 2.797 0.000) 4.724 2.822 ( -1.867 4.749 0.000) 5.103 2.822 ( 1.867 4.749 0.000) 5.103 2.891 ( -2.050 3.229 0.000) 3.824 2.891 ( 2.050 3.229 0.000) 3.824 2.946 ( -6.524 11.732 0.000) 13.424 2.946 ( 6.524 11.732 0.000) 13.424 3.132 ( -0.938 -1.248 0.000) 1.561 3.132 ( 0.938 -1.248 0.000) 1.561 3.283 ( -3.104 5.483 0.000) 6.301 3.283 ( 3.104 5.483 0.000) 6.301 3.432 ( -2.095 0.120 0.000) 2.098 3.432 ( 2.095 0.120 0.000) 2.098 3.611 ( -0.940 -1.485 0.000) 1.757 3.611 ( 0.940 -1.485 0.000) 1.757 3.727 ( -7.116 3.042 0.000) 7.739 3.727 ( 7.116 3.042 0.000) 7.739 3.776 ( -4.195 2.898 0.000) 5.098 3.776 ( 4.195 2.898 0.000) 5.098 3.978 ( -1.913 1.595 0.000) 2.491 3.978 ( 1.913 1.595 0.000) 2.491 4.048 ( -0.158 -2.272 0.000) 2.278 4.048 ( 0.158 -2.272 0.000) 2.278 4.219 ( -5.221 1.101 0.000) 5.336 4.219 ( 5.221 1.101 0.000) 5.336 4.426 ( -1.909 2.281 0.000) 2.974 4.426 ( 1.909 2.281 0.000) 2.974 4.581 ( -2.546 -3.012 0.000) 3.944 4.581 ( 2.546 -3.012 0.000) 3.944 4.622 ( -0.181 -0.552 0.000) 0.581 4.622 ( 0.181 -0.552 0.000) 0.581 4.831 ( -1.873 -1.564 0.000) 2.440 4.831 ( 1.873 -1.564 0.000) 2.440 4.876 ( -0.808 1.275 0.000) 1.510 4.876 ( 0.808 1.275 0.000) 1.510 5.075 ( -0.849 1.349 0.000) 1.594 5.075 ( 0.849 1.349 0.000) 1.594 5.185 ( -0.985 -3.374 0.000) 3.515 5.185 ( 0.985 -3.374 0.000) 3.515 5.237 ( -1.439 -0.694 0.000) 1.598 5.237 ( 1.439 -0.694 0.000) 1.598 5.447 ( -4.064 1.980 0.000) 4.520 5.447 ( 4.064 1.980 0.000) 4.520 5.682 ( -1.283 2.128 0.000) 2.485 5.682 ( 1.283 2.128 0.000) 2.485 5.742 ( -0.150 -4.276 0.000) 4.279 5.742 ( 0.150 -4.276 0.000) 4.279 5.879 ( -0.392 -3.331 0.000) 3.354 5.879 ( 0.392 -3.331 0.000) 3.354 6.069 ( -0.061 -3.962 0.000) 3.962 6.069 ( 0.061 -3.962 0.000) 3.962 6.551 ( -4.199 9.345 0.000) 10.245 6.551 ( 4.199 9.345 0.000) 10.245 6.745 ( -0.545 7.420 0.000) 7.440 6.745 ( 0.545 7.420 0.000) 7.440 6.859 ( -2.352 7.149 0.000) 7.526 6.859 ( 2.352 7.149 0.000) 7.526 7.163 ( -0.271 1.417 0.000) 1.443 7.163 ( 0.271 1.417 0.000) 1.443 7.279 ( -6.283 -1.911 0.000) 6.567 7.279 ( 6.283 -1.911 0.000) 6.567 7.731 ( -3.408 -1.304 0.000) 3.649 7.731 ( 3.408 -1.304 0.000) 3.649 7.909 ( -5.090 -0.504 0.000) 5.115 7.909 ( 5.090 -0.504 0.000) 5.115 8.067 ( -0.748 -3.963 0.000) 4.033 8.067 ( 0.748 -3.963 0.000) 4.033 8.213 ( -0.811 2.185 0.000) 2.331 8.213 ( 0.811 2.185 0.000) 2.331 8.274 ( -2.666 -0.951 0.000) 2.831 8.274 ( 2.666 -0.951 0.000) 2.831 8.421 ( -1.305 1.334 0.000) 1.866 8.421 ( 1.305 1.334 0.000) 1.866 8.491 ( -0.421 -2.115 0.000) 2.156 8.491 ( 0.421 -2.115 0.000) 2.156 8.559 ( -0.108 -6.298 0.000) 6.299 8.559 ( 0.108 -6.298 0.000) 6.299 8.876 ( -0.259 -5.141 0.000) 5.148 8.876 ( 0.259 -5.141 0.000) 5.148 8.958 ( -4.327 -6.022 0.000) 7.415 8.958 ( 4.327 -6.022 0.000) 7.415 9.099 ( -0.440 -1.419 0.000) 1.486 9.099 ( 0.440 -1.419 0.000) 1.486 9.176 ( -2.068 -3.954 0.000) 4.462 9.176 ( 2.068 -3.954 0.000) 4.462 10.765 ( -0.117 -2.993 0.000) 2.995 10.765 ( 0.117 -2.993 0.000) 2.995 11.018 ( -2.854 1.477 0.000) 3.213 11.018 ( 2.854 1.477 0.000) 3.213 11.146 ( -1.506 2.669 0.000) 3.065 11.146 ( 1.506 2.669 0.000) 3.065 11.327 ( -0.063 -5.033 0.000) 5.034 11.327 ( 0.063 -5.033 0.000) 5.034 11.565 ( -0.052 -0.266 0.000) 0.271 11.565 ( 0.052 -0.266 0.000) 0.271 11.938 ( -0.041 -5.256 0.000) 5.256 11.938 ( 0.041 -5.256 0.000) 5.256 12.445 ( -0.207 3.991 0.000) 3.996 12.445 ( 0.207 3.991 0.000) 3.996 12.498 ( -0.882 4.713 0.000) 4.795 12.498 ( 0.882 4.713 0.000) 4.795 12.684 ( -0.947 3.392 0.000) 3.521 12.684 ( 0.947 3.392 0.000) 3.521 12.823 ( -0.521 3.795 0.000) 3.831 12.823 ( 0.521 3.795 0.000) 3.831 13.020 ( -0.345 -2.728 0.000) 2.749 13.020 ( 0.345 -2.728 0.000) 2.749 13.123 ( -0.124 -0.901 0.000) 0.910 13.123 ( 0.124 -0.901 0.000) 0.910 13.327 ( -0.738 0.099 0.000) 0.745 13.327 ( 0.738 0.099 0.000) 0.745 13.593 ( -0.244 -2.630 0.000) 2.641 13.593 ( 0.244 -2.630 0.000) 2.641 13.756 ( -2.376 0.521 0.000) 2.432 13.756 ( 2.376 0.521 0.000) 2.432 13.869 ( -1.117 -2.235 0.000) 2.499 13.869 ( 1.117 -2.235 0.000) 2.499 14.215 ( -0.108 3.185 0.000) 3.187 14.215 ( 0.108 3.185 0.000) 3.187 14.533 ( -0.046 6.131 0.000) 6.132 14.533 ( 0.046 6.131 0.000) 6.132 14.646 ( -0.243 4.504 0.000) 4.510 14.646 ( 0.243 4.504 0.000) 4.510 15.000 ( -0.513 -4.602 0.000) 4.631 15.000 ( 0.513 -4.602 0.000) 4.631 18.900 ( -0.184 7.912 0.000) 7.914 18.900 ( 0.184 7.912 0.000) 7.914 19.526 ( -0.579 -10.026 0.000) 10.042 19.526 ( 0.579 -10.026 0.000) 10.042 20.575 ( -0.044 8.293 0.000) 8.294 20.575 ( 0.044 8.293 0.000) 8.294 21.217 ( -0.463 -12.461 0.000) 12.470 21.217 ( 0.463 -12.461 0.000) 12.470 21.862 ( -0.409 0.714 0.000) 0.823 21.862 ( 0.409 0.714 0.000) 0.823 22.165 ( -0.917 -9.917 0.000) 9.960 22.165 ( 0.917 -9.917 0.000) 9.960 22.629 ( -0.099 4.212 0.000) 4.213 22.629 ( 0.099 4.212 0.000) 4.213 22.708 ( -0.375 -3.375 0.000) 3.396 22.708 ( 0.375 -3.375 0.000) 3.396 22.949 ( -2.852 -2.371 0.000) 3.709 22.949 ( 2.852 -2.371 0.000) 3.709 23.077 ( -1.206 1.137 0.000) 1.657 23.077 ( 1.206 1.137 0.000) 1.657 23.460 ( -0.000 3.496 0.000) 3.496 23.460 ( 0.000 3.496 0.000) 3.496 23.561 ( -0.052 4.189 0.000) 4.189 23.561 ( 0.052 4.189 0.000) 4.189 24.313 ( -1.397 0.018 0.000) 1.397 24.313 ( 1.397 0.018 0.000) 1.397 24.373 ( -1.028 0.793 0.000) 1.298 24.373 ( 1.028 0.793 0.000) 1.298 24.528 ( -0.221 2.063 0.000) 2.075 24.528 ( 0.221 2.063 0.000) 2.075 24.712 ( -0.020 -3.258 0.000) 3.258 24.712 ( 0.020 -3.258 0.000) 3.258 25.067 ( -4.221 0.874 0.000) 4.310 25.067 ( 4.221 0.874 0.000) 4.310 25.162 ( -2.729 -3.051 0.000) 4.094 25.162 ( 2.729 -3.051 0.000) 4.094 25.347 ( -0.630 3.498 0.000) 3.555 25.347 ( 0.630 3.498 0.000) 3.555 25.438 ( -0.895 1.673 0.000) 1.897 25.438 ( 0.895 1.673 0.000) 1.897 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 0.000 5.777 0.000) 5.777 1.288 ( 0.000 3.895 0.000) 3.895 1.364 ( 0.000 0.178 0.000) 0.178 1.404 ( 0.000 -0.312 0.000) 0.312 1.474 ( 0.000 7.393 0.000) 7.393 1.569 ( 0.000 -3.002 0.000) 3.002 1.619 ( 0.000 2.460 0.000) 2.460 1.715 ( 0.000 -6.274 0.000) 6.274 1.727 ( 0.000 0.262 0.000) 0.262 1.754 ( 0.000 -2.365 0.000) 2.365 1.835 ( 0.000 1.503 0.000) 1.503 1.841 ( 0.000 -0.380 0.000) 0.380 1.894 ( 0.000 2.368 0.000) 2.368 1.923 ( 0.000 2.250 0.000) 2.250 1.984 ( 0.000 -0.769 0.000) 0.769 2.015 ( 0.000 -3.455 0.000) 3.455 2.046 ( 0.000 5.983 0.000) 5.983 2.077 ( 0.000 3.470 0.000) 3.470 2.114 ( 0.000 0.365 0.000) 0.365 2.135 ( 0.000 -1.295 0.000) 1.295 2.210 ( 0.000 -0.769 0.000) 0.769 2.264 ( 0.000 -0.295 0.000) 0.295 2.331 ( 0.000 -5.444 0.000) 5.444 2.376 ( 0.000 -4.795 0.000) 4.795 2.458 ( 0.000 2.392 0.000) 2.392 2.470 ( 0.000 -0.824 0.000) 0.824 2.659 ( 0.000 -4.729 0.000) 4.729 2.702 ( 0.000 -5.836 0.000) 5.836 2.788 ( 0.000 2.798 0.000) 2.798 2.870 ( 0.000 0.615 0.000) 0.615 2.924 ( 0.000 4.342 0.000) 4.342 2.928 ( 0.000 -4.693 0.000) 4.693 2.949 ( 0.000 4.887 0.000) 4.887 2.987 ( 0.000 4.676 0.000) 4.676 3.190 ( 0.000 0.593 0.000) 0.593 3.247 ( 0.000 -4.553 0.000) 4.553 3.354 ( 0.000 -7.826 0.000) 7.826 3.368 ( 0.000 -4.978 0.000) 4.978 3.471 ( 0.000 4.375 0.000) 4.375 3.544 ( 0.000 -0.185 0.000) 0.185 3.675 ( 0.000 16.089 0.000) 16.089 3.760 ( 0.000 10.216 0.000) 10.216 3.817 ( 0.000 10.026 0.000) 10.026 3.845 ( 0.000 8.322 0.000) 8.322 3.989 ( 0.000 2.507 0.000) 2.507 3.990 ( 0.000 0.439 0.000) 0.439 4.092 ( 0.000 -0.441 0.000) 0.441 4.151 ( 0.000 -0.050 0.000) 0.050 4.180 ( 0.000 1.181 0.000) 1.181 4.239 ( 0.000 -10.314 0.000) 10.314 4.252 ( 0.000 8.065 0.000) 8.065 4.377 ( 0.000 -1.424 0.000) 1.424 4.459 ( 0.000 -1.073 0.000) 1.073 4.475 ( 0.000 -1.441 0.000) 1.441 4.543 ( 0.000 3.010 0.000) 3.010 4.558 ( 0.000 4.830 0.000) 4.830 4.629 ( 0.000 -1.181 0.000) 1.181 4.653 ( 0.000 1.009 0.000) 1.009 4.705 ( 0.000 -1.560 0.000) 1.560 4.719 ( 0.000 -5.939 0.000) 5.939 4.749 ( 0.000 -1.250 0.000) 1.250 4.837 ( 0.000 -6.122 0.000) 6.122 4.949 ( 0.000 1.048 0.000) 1.048 4.994 ( 0.000 -2.834 0.000) 2.834 5.066 ( 0.000 -1.748 0.000) 1.748 5.095 ( 0.000 -3.658 0.000) 3.658 5.251 ( 0.000 5.781 0.000) 5.781 5.290 ( 0.000 1.613 0.000) 1.613 5.442 ( 0.000 3.785 0.000) 3.785 5.524 ( 0.000 -3.833 0.000) 3.833 5.651 ( 0.000 0.592 0.000) 0.592 5.665 ( 0.000 3.159 0.000) 3.159 5.720 ( 0.000 -2.048 0.000) 2.048 5.786 ( 0.000 -5.103 0.000) 5.103 5.835 ( 0.000 6.711 0.000) 6.711 5.872 ( 0.000 3.202 0.000) 3.202 5.991 ( 0.000 -7.269 0.000) 7.269 5.993 ( 0.000 -6.521 0.000) 6.521 6.612 ( 0.000 7.786 0.000) 7.786 6.628 ( 0.000 5.603 0.000) 5.603 6.785 ( 0.000 -1.295 0.000) 1.295 6.790 ( 0.000 -0.744 0.000) 0.744 6.921 ( 0.000 8.485 0.000) 8.485 7.017 ( 0.000 -1.027 0.000) 1.027 7.106 ( 0.000 5.828 0.000) 5.828 7.203 ( 0.000 -2.956 0.000) 2.956 7.465 ( 0.000 3.078 0.000) 3.078 7.527 ( 0.000 -0.586 0.000) 0.586 7.533 ( 0.000 1.385 0.000) 1.385 7.563 ( 0.000 -3.562 0.000) 3.562 7.854 ( 0.000 -2.417 0.000) 2.417 7.865 ( 0.000 -2.259 0.000) 2.259 8.031 ( 0.000 6.353 0.000) 6.353 8.145 ( 0.000 2.225 0.000) 2.225 8.199 ( 0.000 2.232 0.000) 2.232 8.238 ( 0.000 -0.292 0.000) 0.292 8.255 ( 0.000 -10.034 0.000) 10.034 8.282 ( 0.000 -10.819 0.000) 10.819 8.306 ( 0.000 4.767 0.000) 4.767 8.321 ( 0.000 0.367 0.000) 0.367 8.398 ( 0.000 -2.983 0.000) 2.983 8.430 ( 0.000 -6.478 0.000) 6.478 8.574 ( 0.000 1.953 0.000) 1.953 8.658 ( 0.000 4.702 0.000) 4.702 8.685 ( 0.000 -8.432 0.000) 8.432 8.772 ( 0.000 -4.647 0.000) 4.647 8.836 ( 0.000 5.306 0.000) 5.306 8.920 ( 0.000 -0.852 0.000) 0.852 8.921 ( 0.000 1.029 0.000) 1.029 9.006 ( 0.000 -7.304 0.000) 7.304 9.222 ( 0.000 0.180 0.000) 0.180 9.241 ( 0.000 -1.811 0.000) 1.811 10.688 ( 0.000 0.010 0.000) 0.010 10.707 ( 0.000 -1.907 0.000) 1.907 11.047 ( 0.000 1.739 0.000) 1.739 11.068 ( 0.000 -0.040 0.000) 0.040 11.136 ( 0.000 -0.910 0.000) 0.910 11.175 ( 0.000 -5.267 0.000) 5.267 11.381 ( 0.000 4.055 0.000) 4.055 11.412 ( 0.000 3.759 0.000) 3.759 11.448 ( 0.000 -3.182 0.000) 3.182 11.543 ( 0.000 -6.660 0.000) 6.660 11.704 ( 0.000 6.109 0.000) 6.109 11.822 ( 0.000 -5.066 0.000) 5.066 12.504 ( 0.000 2.023 0.000) 2.023 12.523 ( 0.000 0.483 0.000) 0.483 12.598 ( 0.000 6.681 0.000) 6.681 12.667 ( 0.000 0.241 0.000) 0.241 12.708 ( 0.000 4.119 0.000) 4.119 12.819 ( 0.000 -3.795 0.000) 3.795 12.849 ( 0.000 1.879 0.000) 1.879 12.888 ( 0.000 4.169 0.000) 4.169 12.921 ( 0.000 -3.318 0.000) 3.318 12.952 ( 0.000 -2.305 0.000) 2.305 13.121 ( 0.000 0.669 0.000) 0.669 13.133 ( 0.000 -0.546 0.000) 0.546 13.339 ( 0.000 1.918 0.000) 1.918 13.373 ( 0.000 -1.410 0.000) 1.410 13.530 ( 0.000 1.985 0.000) 1.985 13.597 ( 0.000 -4.197 0.000) 4.197 13.645 ( 0.000 2.754 0.000) 2.754 13.712 ( 0.000 -3.408 0.000) 3.408 13.928 ( 0.000 1.518 0.000) 1.518 13.947 ( 0.000 -0.388 0.000) 0.388 14.165 ( 0.000 1.374 0.000) 1.374 14.176 ( 0.000 0.314 0.000) 0.314 14.685 ( 0.000 2.564 0.000) 2.564 14.702 ( 0.000 4.002 0.000) 4.002 14.709 ( 0.000 -0.069 0.000) 0.069 14.731 ( 0.000 3.262 0.000) 3.262 14.850 ( 0.000 0.525 0.000) 0.525 14.928 ( 0.000 -5.370 0.000) 5.370 19.047 ( 0.000 9.207 0.000) 9.207 19.133 ( 0.000 10.790 0.000) 10.790 19.245 ( 0.000 -9.524 0.000) 9.524 19.375 ( 0.000 -12.184 0.000) 12.184 20.716 ( 0.000 8.652 0.000) 8.652 20.798 ( 0.000 9.535 0.000) 9.535 20.917 ( 0.000 -10.557 0.000) 10.557 21.015 ( 0.000 -11.318 0.000) 11.318 21.863 ( 0.000 1.288 0.000) 1.288 21.885 ( 0.000 -0.640 0.000) 0.640 21.999 ( 0.000 -1.382 0.000) 1.382 22.035 ( 0.000 -4.998 0.000) 4.998 22.625 ( 0.000 1.480 0.000) 1.480 22.642 ( 0.000 1.134 0.000) 1.134 22.676 ( 0.000 -2.989 0.000) 2.989 22.689 ( 0.000 -2.198 0.000) 2.198 22.829 ( 0.000 5.047 0.000) 5.047 22.932 ( 0.000 -4.229 0.000) 4.229 23.228 ( 0.000 0.448 0.000) 0.448 23.240 ( 0.000 -0.600 0.000) 0.600 23.539 ( 0.000 2.449 0.000) 2.449 23.560 ( 0.000 0.575 0.000) 0.575 23.596 ( 0.000 2.662 0.000) 2.662 23.617 ( 0.000 0.793 0.000) 0.793 24.214 ( 0.000 -0.409 0.000) 0.409 24.220 ( 0.000 -1.130 0.000) 1.130 24.419 ( 0.000 0.850 0.000) 0.850 24.420 ( 0.000 0.582 0.000) 0.582 24.553 ( 0.000 1.212 0.000) 1.212 24.581 ( 0.000 3.431 0.000) 3.431 24.611 ( 0.000 -3.905 0.000) 3.905 24.643 ( 0.000 -2.580 0.000) 2.580 24.947 ( 0.000 -0.299 0.000) 0.299 24.947 ( 0.000 -0.524 0.000) 0.524 25.181 ( 0.000 1.078 0.000) 1.078 25.233 ( 0.000 -3.394 0.000) 3.394 25.399 ( 0.000 2.515 0.000) 2.515 25.405 ( 0.000 2.490 0.000) 2.490 25.483 ( 0.000 2.215 0.000) 2.215 25.527 ( 0.000 -1.062 0.000) 1.062 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.25 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( 2.914 2.115 0.000) 3.601 1.335 ( 2.633 0.912 0.000) 2.787 1.420 ( 3.381 5.362 0.000) 6.339 1.458 ( 2.912 0.746 0.000) 3.006 1.519 ( 3.482 3.758 0.000) 5.123 1.579 ( 2.005 -1.990 0.000) 2.826 1.633 ( 2.912 0.949 0.000) 3.063 1.679 ( -2.409 -0.558 0.000) 2.473 1.739 ( -0.152 1.745 0.000) 1.752 1.747 ( 0.923 -2.664 0.000) 2.819 1.817 ( 0.809 2.963 0.000) 3.071 1.883 ( 1.574 -2.246 0.000) 2.743 1.915 ( 0.419 3.563 0.000) 3.587 1.959 ( 0.975 0.585 0.000) 1.137 1.991 ( -2.188 -2.879 0.000) 3.616 2.005 ( 0.211 1.427 0.000) 1.442 2.050 ( 1.256 -0.353 0.000) 1.304 2.072 ( -0.705 1.953 0.000) 2.076 2.101 ( -0.100 2.965 0.000) 2.967 2.150 ( 3.697 -0.624 0.000) 3.749 2.192 ( -1.597 -1.649 0.000) 2.296 2.278 ( 0.119 -2.929 0.000) 2.932 2.315 ( 1.805 -2.466 0.000) 3.056 2.367 ( 0.841 -7.460 0.000) 7.508 2.418 ( -1.793 -1.834 0.000) 2.565 2.450 ( -0.912 -2.694 0.000) 2.844 2.706 ( 0.179 -2.421 0.000) 2.428 2.714 ( 0.969 2.599 0.000) 2.774 2.783 ( -0.184 -1.845 0.000) 1.854 2.883 ( 0.525 -4.398 0.000) 4.430 2.944 ( 5.124 4.035 0.000) 6.522 2.979 ( 4.686 4.033 0.000) 6.182 3.036 ( 7.200 1.910 0.000) 7.449 3.082 ( 6.184 5.890 0.000) 8.540 3.235 ( 0.418 -0.563 0.000) 0.701 3.274 ( 7.426 0.784 0.000) 7.467 3.335 ( 2.264 -2.924 0.000) 3.698 3.367 ( -7.326 5.191 0.000) 8.978 3.465 ( -2.102 -0.811 0.000) 2.253 3.501 ( 4.327 -6.941 0.000) 8.179 3.574 ( -11.394 12.050 0.000) 16.584 3.706 ( -9.855 2.256 0.000) 10.110 3.781 ( -1.515 6.056 0.000) 6.243 3.824 ( -5.320 5.329 0.000) 7.530 3.905 ( -7.173 0.534 0.000) 7.193 3.962 ( -3.608 1.194 0.000) 3.800 4.011 ( -8.057 4.085 0.000) 9.033 4.090 ( -3.451 5.899 0.000) 6.834 4.133 ( -1.622 -0.635 0.000) 1.741 4.163 ( -1.881 6.790 0.000) 7.046 4.291 ( -0.839 -0.019 0.000) 0.839 4.390 ( -7.575 -0.553 0.000) 7.595 4.435 ( 3.667 -2.646 0.000) 4.522 4.461 ( -0.723 3.153 0.000) 3.235 4.482 ( 1.866 -4.140 0.000) 4.541 4.513 ( -2.405 -0.008 0.000) 2.405 4.584 ( -2.487 -0.407 0.000) 2.520 4.633 ( -3.989 -3.476 0.000) 5.291 4.680 ( 1.382 0.377 0.000) 1.433 4.779 ( -1.391 -7.387 0.000) 7.517 4.828 ( 6.373 3.192 0.000) 7.127 4.921 ( 5.973 -3.503 0.000) 6.925 4.978 ( 2.093 -0.946 0.000) 2.297 5.024 ( 1.607 -4.020 0.000) 4.329 5.110 ( 3.948 -0.916 0.000) 4.053 5.122 ( 3.325 -0.238 0.000) 3.333 5.227 ( -0.244 5.365 0.000) 5.371 5.302 ( -0.666 -0.496 0.000) 0.831 5.443 ( 0.652 4.680 0.000) 4.725 5.531 ( -0.353 -3.480 0.000) 3.497 5.637 ( -0.554 0.569 0.000) 0.795 5.677 ( -0.297 -1.537 0.000) 1.566 5.721 ( 0.341 0.929 0.000) 0.989 5.783 ( -0.612 -3.649 0.000) 3.700 5.838 ( 0.316 6.034 0.000) 6.042 5.865 ( 0.454 4.103 0.000) 4.128 5.975 ( -1.240 -6.644 0.000) 6.758 5.991 ( -0.483 -5.994 0.000) 6.013 6.652 ( 4.196 8.163 0.000) 9.178 6.721 ( 7.966 4.770 0.000) 9.285 6.775 ( -0.682 1.304 0.000) 1.471 6.829 ( 2.607 -0.417 0.000) 2.640 6.935 ( 2.273 7.575 0.000) 7.908 7.043 ( 2.608 -1.748 0.000) 3.139 7.105 ( 0.256 4.022 0.000) 4.030 7.182 ( -1.953 -2.622 0.000) 3.270 7.306 ( -11.131 2.412 0.000) 11.389 7.374 ( -10.105 -3.592 0.000) 10.724 7.638 ( 6.214 1.606 0.000) 6.418 7.682 ( 6.919 -2.409 0.000) 7.326 7.877 ( 0.444 2.478 0.000) 2.517 7.911 ( 4.413 -1.972 0.000) 4.834 8.015 ( -1.092 2.699 0.000) 2.911 8.085 ( -5.299 0.744 0.000) 5.351 8.202 ( -1.140 -4.457 0.000) 4.600 8.226 ( -0.028 -0.897 0.000) 0.897 8.241 ( -1.711 -3.422 0.000) 3.826 8.269 ( -0.020 -5.578 0.000) 5.578 8.289 ( -0.281 -3.145 0.000) 3.158 8.333 ( -2.587 -3.247 0.000) 4.152 8.411 ( 5.796 3.453 0.000) 6.747 8.492 ( 3.558 -1.446 0.000) 3.840 8.585 ( 0.231 1.980 0.000) 1.994 8.630 ( -3.586 2.691 0.000) 4.483 8.700 ( 2.124 -4.870 0.000) 5.312 8.767 ( -0.532 -5.599 0.000) 5.624 8.829 ( 0.357 2.151 0.000) 2.181 8.910 ( -1.070 -2.692 0.000) 2.897 8.988 ( 5.275 -0.755 0.000) 5.329 9.010 ( 1.875 -3.468 0.000) 3.942 9.183 ( -4.100 0.102 0.000) 4.101 9.204 ( -3.987 -2.117 0.000) 4.514 10.703 ( 1.379 -0.459 0.000) 1.454 10.715 ( 0.654 -1.577 0.000) 1.707 11.027 ( -1.161 1.723 0.000) 2.078 11.061 ( -1.294 -1.258 0.000) 1.805 11.141 ( 0.859 0.120 0.000) 0.868 11.193 ( 1.709 -4.624 0.000) 4.930 11.279 ( -7.408 1.337 0.000) 7.528 11.309 ( -4.769 -0.939 0.000) 4.861 11.549 ( 5.803 3.432 0.000) 6.742 11.619 ( 2.638 0.160 0.000) 2.643 11.757 ( 5.413 -0.283 0.000) 5.421 11.833 ( 0.855 -4.864 0.000) 4.939 12.493 ( -0.669 1.501 0.000) 1.643 12.503 ( -1.458 0.813 0.000) 1.669 12.594 ( -0.371 5.668 0.000) 5.680 12.642 ( -2.321 1.220 0.000) 2.622 12.728 ( 1.832 4.286 0.000) 4.661 12.811 ( -1.662 2.161 0.000) 2.726 12.867 ( 2.292 -3.640 0.000) 4.301 12.885 ( -0.172 3.600 0.000) 3.604 12.902 ( -1.392 -1.598 0.000) 2.119 12.949 ( -0.752 -3.834 0.000) 3.907 13.121 ( 0.067 0.581 0.000) 0.585 13.131 ( -0.281 -0.390 0.000) 0.480 13.339 ( 0.048 1.670 0.000) 1.670 13.361 ( -1.063 -0.395 0.000) 1.134 13.534 ( 0.448 0.392 0.000) 0.595 13.569 ( -1.690 -2.516 0.000) 3.031 13.698 ( 4.216 1.363 0.000) 4.431 13.743 ( 2.974 -2.602 0.000) 3.952 13.877 ( -4.287 1.230 0.000) 4.460 13.899 ( -4.165 -0.947 0.000) 4.272 14.214 ( 4.070 1.680 0.000) 4.403 14.226 ( 3.805 0.528 0.000) 3.841 14.640 ( -3.278 1.461 0.000) 3.589 14.645 ( -3.243 1.703 0.000) 3.663 14.744 ( 1.318 3.634 0.000) 3.866 14.751 ( 0.904 5.022 0.000) 5.103 14.869 ( 1.768 -1.916 0.000) 2.607 14.922 ( -0.686 -5.301 0.000) 5.345 19.059 ( 1.197 9.334 0.000) 9.411 19.118 ( -1.418 10.234 0.000) 10.332 19.264 ( 2.001 -9.494 0.000) 9.702 19.356 ( -2.009 -11.568 0.000) 11.741 20.726 ( 1.035 8.622 0.000) 8.683 20.782 ( -1.509 8.867 0.000) 8.995 20.936 ( 1.788 -10.168 0.000) 10.324 21.003 ( -1.246 -11.078 0.000) 11.148 21.866 ( 0.332 0.995 0.000) 1.049 21.881 ( -0.340 -0.359 0.000) 0.495 22.006 ( 0.634 -2.115 0.000) 2.208 22.031 ( -0.463 -4.652 0.000) 4.675 22.628 ( 0.411 0.396 0.000) 0.571 22.655 ( -0.739 -2.105 0.000) 2.231 22.669 ( 1.948 1.872 0.000) 2.702 22.712 ( 1.145 -1.407 0.000) 1.814 22.850 ( 2.414 3.361 0.000) 4.138 22.933 ( 0.005 -3.842 0.000) 3.842 23.168 ( -5.830 0.484 0.000) 5.850 23.171 ( -5.678 0.174 0.000) 5.680 23.527 ( -0.955 1.947 0.000) 2.168 23.534 ( -1.659 1.431 0.000) 2.191 23.610 ( 0.798 1.801 0.000) 1.970 23.619 ( 0.171 0.998 0.000) 1.013 24.256 ( 3.808 0.149 0.000) 3.811 24.270 ( 4.112 -1.202 0.000) 4.284 24.402 ( -1.735 0.828 0.000) 1.922 24.408 ( -1.371 0.202 0.000) 1.386 24.562 ( 0.728 1.398 0.000) 1.576 24.577 ( -0.300 2.583 0.000) 2.600 24.625 ( 1.178 -3.061 0.000) 3.280 24.645 ( 0.168 -2.778 0.000) 2.783 24.983 ( 3.952 0.013 0.000) 3.952 24.995 ( 4.737 -1.166 0.000) 4.879 25.153 ( -3.095 0.920 0.000) 3.229 25.198 ( -3.811 -3.009 0.000) 4.855 25.399 ( 0.179 2.418 0.000) 2.425 25.411 ( 0.365 1.528 0.000) 1.571 25.473 ( -0.623 2.676 0.000) 2.748 25.512 ( -1.535 -0.448 0.000) 1.599 ======================= Grid point 17 (12/36) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( -0.165 1.441 0.000) 1.451 1.363 ( 0.165 1.441 0.000) 1.451 1.445 ( -1.950 0.585 0.000) 2.036 1.445 ( 1.950 0.585 0.000) 2.036 1.579 ( -0.498 2.932 0.000) 2.974 1.579 ( 0.498 2.932 0.000) 2.974 1.678 ( -0.038 0.882 0.000) 0.883 1.678 ( 0.038 0.882 0.000) 0.883 1.756 ( -0.106 1.035 0.000) 1.040 1.756 ( 0.106 1.035 0.000) 1.040 1.861 ( -4.091 1.976 0.000) 4.543 1.861 ( 4.091 1.976 0.000) 4.543 1.919 ( -1.239 -2.881 0.000) 3.136 1.919 ( 1.239 -2.881 0.000) 3.136 1.988 ( -0.128 1.826 0.000) 1.831 1.988 ( 0.128 1.826 0.000) 1.831 2.052 ( -0.185 -3.381 0.000) 3.386 2.052 ( 0.185 -3.381 0.000) 3.386 2.147 ( -2.121 1.812 0.000) 2.790 2.147 ( 2.121 1.812 0.000) 2.790 2.243 ( -2.129 0.945 0.000) 2.329 2.243 ( 2.129 0.945 0.000) 2.329 2.364 ( -0.742 -5.924 0.000) 5.970 2.364 ( 0.742 -5.924 0.000) 5.970 2.484 ( -0.590 -3.996 0.000) 4.040 2.484 ( 0.590 -3.996 0.000) 4.040 2.668 ( -4.163 -5.303 0.000) 6.741 2.668 ( 4.163 -5.303 0.000) 6.741 2.834 ( -1.782 4.461 0.000) 4.804 2.834 ( 1.782 4.461 0.000) 4.804 3.052 ( -1.303 -0.128 0.000) 1.309 3.052 ( 1.303 -0.128 0.000) 1.309 3.128 ( -0.080 7.017 0.000) 7.017 3.128 ( 0.080 7.017 0.000) 7.017 3.244 ( -0.441 7.466 0.000) 7.479 3.244 ( 0.441 7.466 0.000) 7.479 3.384 ( -4.192 1.326 0.000) 4.397 3.384 ( 4.192 1.326 0.000) 4.397 3.460 ( -9.131 -4.662 0.000) 10.253 3.460 ( 9.131 -4.662 0.000) 10.253 3.546 ( -5.620 5.144 0.000) 7.618 3.546 ( 5.620 5.144 0.000) 7.618 3.736 ( -3.896 -4.651 0.000) 6.067 3.736 ( 3.896 -4.651 0.000) 6.067 3.814 ( -1.308 2.577 0.000) 2.890 3.814 ( 1.308 2.577 0.000) 2.890 4.017 ( -0.669 5.211 0.000) 5.254 4.017 ( 0.669 5.211 0.000) 5.254 4.179 ( -2.632 6.326 0.000) 6.851 4.179 ( 2.632 6.326 0.000) 6.851 4.268 ( -1.841 2.185 0.000) 2.857 4.268 ( 1.841 2.185 0.000) 2.857 4.458 ( -0.002 -0.457 0.000) 0.457 4.458 ( 0.002 -0.457 0.000) 0.457 4.519 ( -0.985 -1.550 0.000) 1.836 4.519 ( 0.985 -1.550 0.000) 1.836 4.563 ( -1.010 -2.342 0.000) 2.551 4.563 ( 1.010 -2.342 0.000) 2.551 4.729 ( -1.220 -5.454 0.000) 5.589 4.729 ( 1.220 -5.454 0.000) 5.589 4.923 ( -1.162 2.346 0.000) 2.618 4.923 ( 1.162 2.346 0.000) 2.618 5.026 ( -0.666 -4.862 0.000) 4.907 5.026 ( 0.666 -4.862 0.000) 4.907 5.164 ( -0.037 2.125 0.000) 2.125 5.164 ( 0.037 2.125 0.000) 2.125 5.261 ( -1.097 0.707 0.000) 1.306 5.261 ( 1.097 0.707 0.000) 1.306 5.483 ( -1.941 1.116 0.000) 2.239 5.483 ( 1.941 1.116 0.000) 2.239 5.651 ( -0.125 -2.799 0.000) 2.802 5.651 ( 0.125 -2.799 0.000) 2.802 5.749 ( -0.722 1.333 0.000) 1.516 5.749 ( 0.722 1.333 0.000) 1.516 5.863 ( -0.086 3.265 0.000) 3.266 5.863 ( 0.086 3.265 0.000) 3.266 5.973 ( -0.113 -5.229 0.000) 5.230 5.973 ( 0.113 -5.229 0.000) 5.230 6.732 ( -2.063 6.922 0.000) 7.223 6.732 ( 2.063 6.922 0.000) 7.223 6.840 ( -1.162 1.082 0.000) 1.588 6.840 ( 1.162 1.082 0.000) 1.588 7.024 ( -1.566 7.416 0.000) 7.579 7.024 ( 1.566 7.416 0.000) 7.579 7.153 ( -0.188 -2.395 0.000) 2.403 7.153 ( 0.188 -2.395 0.000) 2.403 7.198 ( -5.031 -4.326 0.000) 6.635 7.198 ( 5.031 -4.326 0.000) 6.635 7.734 ( -1.418 1.272 0.000) 1.905 7.734 ( 1.418 1.272 0.000) 1.905 7.914 ( -2.182 0.636 0.000) 2.272 7.914 ( 2.182 0.636 0.000) 2.272 8.016 ( -0.708 0.052 0.000) 0.710 8.016 ( 0.708 0.052 0.000) 0.710 8.194 ( -0.071 -6.489 0.000) 6.489 8.194 ( 0.071 -6.489 0.000) 6.489 8.258 ( -0.153 -0.186 0.000) 0.241 8.258 ( 0.153 -0.186 0.000) 0.241 8.298 ( -0.205 -4.102 0.000) 4.107 8.298 ( 0.205 -4.102 0.000) 4.107 8.522 ( -2.093 3.391 0.000) 3.985 8.522 ( 2.093 3.391 0.000) 3.985 8.565 ( -0.420 2.524 0.000) 2.559 8.565 ( 0.420 2.524 0.000) 2.559 8.744 ( -1.183 -5.048 0.000) 5.185 8.744 ( 1.183 -5.048 0.000) 5.185 8.865 ( -1.687 -3.141 0.000) 3.566 8.865 ( 1.687 -3.141 0.000) 3.566 9.081 ( -0.674 -0.325 0.000) 0.748 9.081 ( 0.674 -0.325 0.000) 0.748 9.109 ( -1.054 -1.913 0.000) 2.184 9.109 ( 1.054 -1.913 0.000) 2.184 10.721 ( -0.011 -1.071 0.000) 1.071 10.721 ( 0.011 -1.071 0.000) 1.071 11.029 ( -0.367 -0.242 0.000) 0.440 11.029 ( 0.367 -0.242 0.000) 0.440 11.177 ( -0.657 1.555 0.000) 1.689 11.177 ( 0.657 1.555 0.000) 1.689 11.239 ( -0.612 -3.484 0.000) 3.538 11.239 ( 0.612 -3.484 0.000) 3.538 11.622 ( -0.147 4.073 0.000) 4.076 11.622 ( 0.147 4.073 0.000) 4.076 11.832 ( -0.092 -4.304 0.000) 4.305 11.832 ( 0.092 -4.304 0.000) 4.305 12.489 ( -0.004 0.916 0.000) 0.916 12.489 ( 0.004 0.916 0.000) 0.916 12.600 ( -0.200 3.262 0.000) 3.268 12.600 ( 0.200 3.262 0.000) 3.268 12.769 ( -0.706 4.533 0.000) 4.588 12.769 ( 0.706 4.533 0.000) 4.588 12.884 ( -0.010 0.823 0.000) 0.823 12.884 ( 0.010 0.823 0.000) 0.823 12.918 ( -0.251 -4.524 0.000) 4.531 12.918 ( 0.251 -4.524 0.000) 4.531 13.124 ( -0.027 0.121 0.000) 0.124 13.124 ( 0.027 0.121 0.000) 0.124 13.344 ( -0.588 0.917 0.000) 1.090 13.344 ( 0.588 0.917 0.000) 1.090 13.546 ( -0.095 -1.481 0.000) 1.484 13.546 ( 0.095 -1.481 0.000) 1.484 13.774 ( -2.198 0.931 0.000) 2.387 13.774 ( 2.198 0.931 0.000) 2.387 13.828 ( -1.323 -1.460 0.000) 1.971 13.828 ( 1.323 -1.460 0.000) 1.971 14.265 ( -0.011 1.312 0.000) 1.312 14.265 ( 0.011 1.312 0.000) 1.312 14.606 ( -0.002 1.348 0.000) 1.348 14.606 ( 0.002 1.348 0.000) 1.348 14.757 ( -0.002 5.232 0.000) 5.232 14.757 ( 0.002 5.232 0.000) 5.232 14.902 ( -0.290 -4.461 0.000) 4.471 14.902 ( 0.290 -4.461 0.000) 4.471 19.087 ( -0.187 9.676 0.000) 9.678 19.087 ( 0.187 9.676 0.000) 9.678 19.310 ( -0.353 -10.317 0.000) 10.323 19.310 ( 0.353 -10.317 0.000) 10.323 20.752 ( -0.084 8.575 0.000) 8.575 20.752 ( 0.084 8.575 0.000) 8.575 20.973 ( -0.166 -10.487 0.000) 10.489 20.973 ( 0.166 -10.487 0.000) 10.489 21.874 ( -0.037 0.313 0.000) 0.315 21.874 ( 0.037 0.313 0.000) 0.315 22.019 ( -0.056 -3.578 0.000) 3.579 22.019 ( 0.056 -3.578 0.000) 3.579 22.639 ( -0.059 -0.993 0.000) 0.994 22.639 ( 0.059 -0.993 0.000) 0.994 22.709 ( -0.147 1.294 0.000) 1.303 22.709 ( 0.147 1.294 0.000) 1.303 22.910 ( -0.599 -1.112 0.000) 1.263 22.910 ( 0.599 -1.112 0.000) 1.263 23.098 ( -0.189 0.644 0.000) 0.671 23.098 ( 0.189 0.644 0.000) 0.671 23.517 ( -0.001 1.593 0.000) 1.593 23.517 ( 0.001 1.593 0.000) 1.593 23.619 ( -0.009 1.357 0.000) 1.357 23.619 ( 0.009 1.357 0.000) 1.357 24.314 ( -0.295 0.080 0.000) 0.305 24.314 ( 0.295 0.080 0.000) 0.305 24.379 ( -0.350 -0.028 0.000) 0.351 24.379 ( 0.350 -0.028 0.000) 0.351 24.572 ( -0.008 1.985 0.000) 1.985 24.572 ( 0.008 1.985 0.000) 1.985 24.643 ( -0.020 -2.878 0.000) 2.878 24.643 ( 0.020 -2.878 0.000) 2.878 25.073 ( -3.537 0.469 0.000) 3.568 25.073 ( 3.537 0.469 0.000) 3.568 25.102 ( -4.145 -2.193 0.000) 4.690 25.102 ( 4.145 -2.193 0.000) 4.690 25.408 ( -0.048 1.694 0.000) 1.695 25.408 ( 0.048 1.694 0.000) 1.695 25.481 ( -0.186 1.425 0.000) 1.437 25.481 ( 0.186 1.425 0.000) 1.437 ======================= Grid point 35 (13/36) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 0.000 0.000 26.026) 26.026 0.495 ( 0.000 0.000 26.663) 26.663 0.972 ( 0.000 0.000 46.327) 46.327 1.220 ( 0.000 0.000 12.015) 12.015 1.411 ( 0.000 0.000 3.285) 3.285 1.413 ( 0.000 0.000 3.171) 3.171 1.549 ( 0.000 0.000 -2.386) 2.386 1.609 ( 0.000 0.000 -4.032) 4.032 1.660 ( 0.000 0.000 -0.058) 0.058 1.684 ( 0.000 0.000 -3.921) 3.921 1.765 ( 0.000 0.000 1.821) 1.821 1.790 ( 0.000 0.000 -3.611) 3.611 1.857 ( 0.000 0.000 3.728) 3.728 1.901 ( 0.000 0.000 1.926) 1.926 1.995 ( 0.000 0.000 0.413) 0.413 2.051 ( 0.000 0.000 -1.824) 1.824 2.085 ( 0.000 0.000 2.686) 2.686 2.141 ( 0.000 0.000 -0.987) 0.987 2.147 ( 0.000 0.000 0.796) 0.796 2.184 ( 0.000 0.000 -1.424) 1.424 2.207 ( 0.000 0.000 -5.829) 5.829 2.252 ( 0.000 0.000 -6.602) 6.602 2.305 ( 0.000 0.000 2.154) 2.154 2.340 ( 0.000 0.000 2.679) 2.679 2.428 ( 0.000 0.000 -5.921) 5.921 2.467 ( 0.000 0.000 -2.387) 2.387 2.577 ( 0.000 0.000 -4.389) 4.389 2.620 ( 0.000 0.000 -6.981) 6.981 2.726 ( 0.000 0.000 5.307) 5.307 2.754 ( 0.000 0.000 11.257) 11.257 2.927 ( 0.000 0.000 1.804) 1.804 2.982 ( 0.000 0.000 1.504) 1.504 3.057 ( 0.000 0.000 4.462) 4.462 3.159 ( 0.000 0.000 -0.423) 0.423 3.171 ( 0.000 0.000 4.231) 4.231 3.198 ( 0.000 0.000 -0.985) 0.985 3.282 ( 0.000 0.000 16.502) 16.502 3.282 ( 0.000 0.000 -7.398) 7.398 3.414 ( 0.000 0.000 4.945) 4.945 3.455 ( 0.000 0.000 1.481) 1.481 3.553 ( 0.000 0.000 0.949) 0.949 3.596 ( 0.000 0.000 1.785) 1.785 3.610 ( 0.000 0.000 2.823) 2.823 3.655 ( 0.000 0.000 -11.464) 11.464 3.812 ( 0.000 0.000 -8.280) 8.280 3.852 ( 0.000 0.000 -3.084) 3.084 3.861 ( 0.000 0.000 -3.046) 3.046 3.942 ( 0.000 0.000 -2.157) 2.157 4.022 ( 0.000 0.000 1.738) 1.738 4.176 ( 0.000 0.000 -5.738) 5.738 4.328 ( 0.000 0.000 1.585) 1.585 4.339 ( 0.000 0.000 -10.893) 10.893 4.341 ( 0.000 0.000 -2.072) 2.072 4.501 ( 0.000 0.000 2.043) 2.043 4.504 ( 0.000 0.000 -3.525) 3.525 4.561 ( 0.000 0.000 3.646) 3.646 4.589 ( 0.000 0.000 -5.580) 5.580 4.603 ( 0.000 0.000 -6.034) 6.034 4.684 ( 0.000 0.000 -1.158) 1.158 4.766 ( 0.000 0.000 -4.610) 4.610 4.883 ( 0.000 0.000 1.899) 1.899 4.919 ( 0.000 0.000 1.068) 1.068 4.977 ( 0.000 0.000 1.613) 1.613 5.087 ( 0.000 0.000 5.100) 5.100 5.195 ( 0.000 0.000 -5.557) 5.557 5.250 ( 0.000 0.000 0.230) 0.230 5.290 ( 0.000 0.000 4.459) 4.459 5.304 ( 0.000 0.000 5.559) 5.559 5.539 ( 0.000 0.000 -2.604) 2.604 5.548 ( 0.000 0.000 4.052) 4.052 5.672 ( 0.000 0.000 -2.302) 2.302 5.715 ( 0.000 0.000 4.531) 4.531 5.719 ( 0.000 0.000 -3.966) 3.966 5.753 ( 0.000 0.000 6.230) 6.230 5.959 ( 0.000 0.000 2.258) 2.258 5.965 ( 0.000 0.000 -2.554) 2.554 6.198 ( 0.000 0.000 -2.825) 2.825 6.208 ( 0.000 0.000 -0.254) 0.254 6.223 ( 0.000 0.000 0.138) 0.138 6.314 ( 0.000 0.000 -4.013) 4.013 6.397 ( 0.000 0.000 1.580) 1.580 6.606 ( 0.000 0.000 2.124) 2.124 6.683 ( 0.000 0.000 -0.628) 0.628 6.730 ( 0.000 0.000 -13.308) 13.308 6.817 ( 0.000 0.000 0.765) 0.765 7.056 ( 0.000 0.000 -5.566) 5.566 7.291 ( 0.000 0.000 -5.400) 5.400 7.367 ( 0.000 0.000 -2.692) 2.692 7.635 ( 0.000 0.000 8.219) 8.219 7.651 ( 0.000 0.000 6.189) 6.189 7.880 ( 0.000 0.000 -2.005) 2.005 7.959 ( 0.000 0.000 -4.049) 4.049 8.153 ( 0.000 0.000 8.521) 8.521 8.215 ( 0.000 0.000 1.675) 1.675 8.249 ( 0.000 0.000 2.119) 2.119 8.298 ( 0.000 0.000 2.889) 2.889 8.337 ( 0.000 0.000 2.728) 2.728 8.344 ( 0.000 0.000 10.711) 10.711 8.510 ( 0.000 0.000 10.684) 10.684 8.608 ( 0.000 0.000 2.087) 2.087 8.646 ( 0.000 0.000 -4.411) 4.411 8.734 ( 0.000 0.000 -2.720) 2.720 8.744 ( 0.000 0.000 -0.329) 0.329 8.800 ( 0.000 0.000 -4.096) 4.096 8.829 ( 0.000 0.000 -2.147) 2.147 8.846 ( 0.000 0.000 2.566) 2.566 8.880 ( 0.000 0.000 -1.508) 1.508 9.047 ( 0.000 0.000 0.373) 0.373 9.129 ( 0.000 0.000 -2.362) 2.362 9.242 ( 0.000 0.000 -3.098) 3.098 9.419 ( 0.000 0.000 -0.022) 0.022 9.522 ( 0.000 0.000 -3.382) 3.382 10.830 ( 0.000 0.000 1.234) 1.234 10.841 ( 0.000 0.000 1.108) 1.108 10.935 ( 0.000 0.000 5.512) 5.512 11.020 ( 0.000 0.000 2.286) 2.286 11.225 ( 0.000 0.000 -2.256) 2.256 11.349 ( 0.000 0.000 -4.811) 4.811 11.471 ( 0.000 0.000 0.905) 0.905 11.553 ( 0.000 0.000 -0.838) 0.838 11.644 ( 0.000 0.000 3.193) 3.193 11.690 ( 0.000 0.000 -0.210) 0.210 11.734 ( 0.000 0.000 -2.313) 2.313 12.077 ( 0.000 0.000 -11.521) 11.521 12.273 ( 0.000 0.000 5.759) 5.759 12.384 ( 0.000 0.000 1.983) 1.983 12.394 ( 0.000 0.000 1.472) 1.472 12.459 ( 0.000 0.000 -2.303) 2.303 12.527 ( 0.000 0.000 7.950) 7.950 12.629 ( 0.000 0.000 2.419) 2.419 12.637 ( 0.000 0.000 -0.723) 0.723 12.797 ( 0.000 0.000 -3.081) 3.081 12.939 ( 0.000 0.000 -1.928) 1.928 12.967 ( 0.000 0.000 3.135) 3.135 12.996 ( 0.000 0.000 -4.196) 4.196 13.155 ( 0.000 0.000 -0.925) 0.925 13.413 ( 0.000 0.000 1.014) 1.014 13.454 ( 0.000 0.000 1.215) 1.215 13.514 ( 0.000 0.000 -0.385) 0.385 13.645 ( 0.000 0.000 1.664) 1.664 13.667 ( 0.000 0.000 -3.636) 3.636 13.800 ( 0.000 0.000 0.208) 0.208 13.807 ( 0.000 0.000 -3.631) 3.631 13.886 ( 0.000 0.000 -2.720) 2.720 14.028 ( 0.000 0.000 3.114) 3.114 14.103 ( 0.000 0.000 -0.053) 0.053 14.200 ( 0.000 0.000 0.468) 0.468 14.255 ( 0.000 0.000 -1.123) 1.123 14.442 ( 0.000 0.000 2.582) 2.582 14.633 ( 0.000 0.000 -2.162) 2.162 14.661 ( 0.000 0.000 4.229) 4.229 15.076 ( 0.000 0.000 -6.524) 6.524 18.776 ( 0.000 0.000 9.854) 9.854 18.845 ( 0.000 0.000 9.680) 9.680 19.706 ( 0.000 0.000 -16.548) 16.548 19.799 ( 0.000 0.000 -18.245) 18.245 20.493 ( 0.000 0.000 13.997) 13.997 20.498 ( 0.000 0.000 17.004) 17.004 21.267 ( 0.000 0.000 -9.834) 9.834 21.520 ( 0.000 0.000 -13.928) 13.928 21.932 ( 0.000 0.000 10.884) 10.884 22.350 ( 0.000 0.000 3.230) 3.230 22.393 ( 0.000 0.000 6.238) 6.238 22.436 ( 0.000 0.000 0.529) 0.529 22.438 ( 0.000 0.000 -1.855) 1.855 22.727 ( 0.000 0.000 0.073) 0.073 22.750 ( 0.000 0.000 -0.576) 0.576 22.808 ( 0.000 0.000 -2.369) 2.369 22.991 ( 0.000 0.000 -6.335) 6.335 23.001 ( 0.000 0.000 -1.542) 1.542 23.210 ( 0.000 0.000 0.660) 0.660 23.277 ( 0.000 0.000 -1.016) 1.016 23.303 ( 0.000 0.000 0.668) 0.668 23.325 ( 0.000 0.000 0.563) 0.563 23.351 ( 0.000 0.000 -0.210) 0.210 23.383 ( 0.000 0.000 -0.988) 0.988 24.254 ( 0.000 0.000 -0.442) 0.442 24.255 ( 0.000 0.000 -0.430) 0.430 24.291 ( 0.000 0.000 3.895) 3.895 24.391 ( 0.000 0.000 1.073) 1.073 24.395 ( 0.000 0.000 -0.522) 0.522 24.692 ( 0.000 0.000 0.967) 0.967 24.717 ( 0.000 0.000 -6.330) 6.330 24.798 ( 0.000 0.000 -2.799) 2.799 24.937 ( 0.000 0.000 4.022) 4.022 25.026 ( 0.000 0.000 1.510) 1.510 25.085 ( 0.000 0.000 -0.774) 0.774 25.112 ( 0.000 0.000 -1.984) 1.984 25.279 ( 0.000 0.000 0.986) 0.986 25.350 ( 0.000 0.000 -0.795) 0.795 25.424 ( 0.000 0.000 4.647) 4.647 25.567 ( 0.000 0.000 -0.551) 0.551 ======================= Grid point 36 (14/36) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 17.159 0.000 18.196) 25.010 0.756 ( 19.203 0.000 17.894) 26.248 1.234 ( 16.823 0.000 22.506) 28.098 1.283 ( 5.751 0.000 15.402) 16.441 1.316 ( -9.366 0.000 2.974) 9.827 1.480 ( 6.040 0.000 3.250) 6.859 1.529 ( 3.962 0.000 -0.399) 3.982 1.609 ( 0.381 0.000 -0.631) 0.737 1.686 ( 1.916 0.000 -0.251) 1.932 1.691 ( 1.283 0.000 -3.855) 4.063 1.791 ( 1.502 0.000 0.963) 1.784 1.806 ( 0.586 0.000 -0.552) 0.805 1.861 ( 1.051 0.000 2.463) 2.678 1.892 ( -0.928 0.000 1.963) 2.171 1.932 ( -7.280 0.000 1.614) 7.457 1.999 ( -3.247 0.000 2.020) 3.824 2.048 ( -4.115 0.000 5.016) 6.488 2.092 ( 3.687 0.000 -0.687) 3.750 2.118 ( -6.004 0.000 -6.256) 8.672 2.205 ( 2.212 0.000 -2.621) 3.430 2.224 ( 0.019 0.000 -2.822) 2.822 2.283 ( 1.468 0.000 0.396) 1.520 2.301 ( -2.436 0.000 -0.117) 2.439 2.324 ( 3.617 0.000 -0.808) 3.706 2.393 ( -4.059 0.000 0.320) 4.072 2.449 ( 0.772 0.000 -2.507) 2.624 2.557 ( -4.518 0.000 -3.972) 6.016 2.596 ( 3.044 0.000 -2.772) 4.117 2.751 ( -5.266 0.000 9.908) 11.221 2.820 ( 7.658 0.000 3.252) 8.320 2.976 ( -5.008 0.000 5.788) 7.654 2.999 ( 6.475 0.000 0.123) 6.477 3.026 ( -6.810 0.000 4.003) 7.900 3.067 ( -1.915 0.000 -4.767) 5.137 3.155 ( 0.776 0.000 1.664) 1.836 3.196 ( -3.559 0.000 4.157) 5.472 3.235 ( 1.527 0.000 -3.677) 3.982 3.324 ( -1.153 0.000 0.773) 1.388 3.368 ( -1.670 0.000 2.711) 3.184 3.497 ( -2.214 0.000 1.333) 2.585 3.529 ( 2.076 0.000 2.883) 3.553 3.562 ( 1.456 0.000 0.660) 1.598 3.649 ( -4.726 0.000 -0.275) 4.734 3.712 ( 3.750 0.000 -8.546) 9.333 3.716 ( -6.362 0.000 -1.556) 6.550 3.795 ( -2.645 0.000 0.866) 2.783 3.938 ( 7.125 0.000 -4.748) 8.562 4.004 ( 4.532 0.000 -0.958) 4.632 4.033 ( 2.360 0.000 2.137) 3.184 4.137 ( -5.348 0.000 -8.314) 9.886 4.244 ( 0.870 0.000 -3.769) 3.868 4.282 ( -6.124 0.000 1.452) 6.294 4.405 ( -3.260 0.000 -1.773) 3.711 4.470 ( -2.811 0.000 -2.834) 3.992 4.485 ( -0.322 0.000 -5.370) 5.380 4.533 ( -2.778 0.000 -3.054) 4.128 4.554 ( 2.266 0.000 -0.339) 2.292 4.619 ( -1.236 0.000 -5.689) 5.822 4.666 ( -1.401 0.000 -1.937) 2.390 4.782 ( -0.919 0.000 -8.144) 8.195 4.894 ( 1.413 0.000 1.077) 1.777 4.941 ( 2.273 0.000 0.250) 2.287 4.955 ( -1.879 0.000 1.546) 2.433 5.109 ( -7.001 0.000 -1.836) 7.238 5.124 ( 3.447 0.000 4.544) 5.704 5.247 ( -3.358 0.000 3.308) 4.714 5.295 ( 2.851 0.000 1.100) 3.056 5.361 ( 6.782 0.000 5.310) 8.614 5.442 ( -4.853 0.000 1.854) 5.195 5.560 ( -0.518 0.000 4.839) 4.867 5.618 ( -2.202 0.000 1.093) 2.458 5.682 ( -2.702 0.000 1.852) 3.276 5.817 ( 5.050 0.000 0.853) 5.122 5.854 ( 8.845 0.000 0.275) 8.849 5.985 ( 1.822 0.000 -2.339) 2.965 6.039 ( 0.904 0.000 3.551) 3.664 6.094 ( -3.287 0.000 0.411) 3.313 6.204 ( -1.682 0.000 0.206) 1.694 6.291 ( 2.987 0.000 -4.989) 5.815 6.308 ( 0.168 0.000 -2.248) 2.254 6.415 ( 2.020 0.000 1.166) 2.332 6.550 ( -3.651 0.000 0.112) 3.653 6.659 ( -0.866 0.000 -2.356) 2.510 6.709 ( -1.913 0.000 -12.956) 13.097 6.849 ( 3.462 0.000 0.718) 3.536 7.123 ( 5.371 0.000 -5.864) 7.952 7.150 ( -10.771 0.000 -0.301) 10.775 7.322 ( -4.850 0.000 -4.977) 6.949 7.720 ( 7.481 0.000 8.045) 10.985 7.781 ( 10.200 0.000 1.947) 10.384 7.902 ( 0.121 0.000 1.116) 1.122 7.972 ( 1.322 0.000 -4.459) 4.650 8.087 ( -2.721 0.000 6.325) 6.886 8.218 ( 1.298 0.000 4.070) 4.272 8.245 ( -4.134 0.000 1.436) 4.376 8.277 ( 1.544 0.000 2.233) 2.715 8.312 ( -3.172 0.000 5.672) 6.499 8.368 ( 0.434 0.000 3.943) 3.967 8.503 ( -0.622 0.000 8.536) 8.559 8.504 ( -5.882 0.000 3.651) 6.923 8.632 ( -1.837 0.000 1.982) 2.702 8.683 ( -5.152 0.000 6.304) 8.141 8.736 ( -0.361 0.000 -1.210) 1.262 8.767 ( -2.538 0.000 -0.213) 2.547 8.825 ( 4.528 0.000 -1.854) 4.892 8.960 ( 8.648 0.000 -1.471) 8.772 8.998 ( 9.974 0.000 -0.195) 9.976 9.024 ( -3.175 0.000 0.252) 3.185 9.146 ( 1.820 0.000 -1.465) 2.336 9.187 ( -4.706 0.000 -1.579) 4.964 9.281 ( -6.577 0.000 3.973) 7.684 9.421 ( -9.129 0.000 -0.728) 9.157 10.849 ( 1.886 0.000 1.605) 2.476 10.909 ( 6.776 0.000 -0.108) 6.777 10.938 ( 0.246 0.000 4.569) 4.575 11.008 ( -0.387 0.000 3.413) 3.434 11.019 ( -9.985 0.000 9.648) 13.885 11.265 ( 4.024 0.000 -2.551) 4.765 11.391 ( -13.462 0.000 -4.635) 14.238 11.472 ( -6.268 0.000 -2.335) 6.689 11.661 ( 1.783 0.000 2.876) 3.384 11.717 ( 0.843 0.000 0.795) 1.159 11.905 ( 8.014 0.000 -6.538) 10.342 12.061 ( -1.770 0.000 -10.901) 11.043 12.316 ( 4.324 0.000 6.876) 8.122 12.381 ( -0.277 0.000 1.879) 1.899 12.393 ( 0.856 0.000 2.483) 2.626 12.502 ( 3.137 0.000 -2.505) 4.015 12.510 ( -2.024 0.000 8.953) 9.179 12.615 ( -2.352 0.000 -1.776) 2.947 12.686 ( 4.043 0.000 3.944) 5.648 12.876 ( -4.899 0.000 1.872) 5.245 12.979 ( 1.365 0.000 -6.564) 6.705 12.988 ( 0.659 0.000 -0.708) 0.967 13.032 ( 5.924 0.000 -7.773) 9.773 13.138 ( -1.745 0.000 -1.621) 2.382 13.418 ( 0.484 0.000 1.117) 1.217 13.445 ( -0.715 0.000 1.124) 1.332 13.617 ( 2.197 0.000 -3.506) 4.138 13.657 ( -0.765 0.000 -2.949) 3.047 13.783 ( 9.476 0.000 -9.788) 13.624 13.817 ( 1.434 0.000 -0.770) 1.628 13.825 ( 1.560 0.000 -3.341) 3.687 13.883 ( -0.329 0.000 -3.377) 3.393 14.051 ( 2.431 0.000 2.782) 3.694 14.158 ( 4.448 0.000 -3.349) 5.568 14.171 ( -2.873 0.000 1.047) 3.058 14.249 ( -0.847 0.000 -1.585) 1.797 14.471 ( 3.147 0.000 2.900) 4.280 14.628 ( -3.483 0.000 4.061) 5.350 14.801 ( 13.458 0.000 -13.981) 19.406 15.058 ( -2.188 0.000 -7.951) 8.247 18.786 ( 1.095 0.000 9.842) 9.903 18.836 ( -0.975 0.000 9.673) 9.722 19.701 ( -0.525 0.000 -15.488) 15.496 19.729 ( -4.033 0.000 -11.545) 12.229 20.461 ( -1.146 0.000 15.874) 15.915 20.487 ( -1.110 0.000 16.641) 16.678 21.374 ( 7.305 0.000 -15.744) 17.356 21.511 ( -1.148 0.000 -14.302) 14.348 21.956 ( 2.670 0.000 11.689) 11.990 22.227 ( -14.173 0.000 15.460) 20.973 22.363 ( -0.100 0.000 3.734) 3.736 22.381 ( -0.821 0.000 4.295) 4.373 22.474 ( 3.158 0.000 -0.054) 3.158 22.592 ( -3.619 0.000 2.285) 4.280 22.834 ( 2.795 0.000 -3.647) 4.595 22.865 ( 3.003 0.000 -7.692) 8.257 22.961 ( -1.121 0.000 -3.611) 3.781 23.043 ( 2.673 0.000 -2.360) 3.565 23.102 ( -7.613 0.000 2.225) 7.931 23.179 ( -5.685 0.000 1.468) 5.872 23.310 ( 0.682 0.000 0.433) 0.808 23.341 ( -0.383 0.000 -0.831) 0.915 23.366 ( 0.879 0.000 -0.431) 0.979 23.382 ( -0.140 0.000 -0.915) 0.926 24.267 ( 1.689 0.000 -0.226) 1.704 24.292 ( 2.056 0.000 -0.410) 2.097 24.297 ( 0.423 0.000 3.226) 3.253 24.360 ( -1.915 0.000 0.230) 1.929 24.427 ( 2.346 0.000 0.950) 2.531 24.593 ( -6.997 0.000 4.876) 8.529 24.724 ( 0.778 0.000 -5.570) 5.624 24.769 ( -1.575 0.000 -2.211) 2.715 24.932 ( 1.628 0.000 3.681) 4.025 25.011 ( -1.576 0.000 1.690) 2.311 25.120 ( 1.729 0.000 -1.942) 2.600 25.121 ( 0.803 0.000 -2.343) 2.477 25.286 ( 1.739 0.000 2.144) 2.760 25.400 ( -2.552 0.000 4.463) 5.141 25.438 ( 4.644 0.000 -3.694) 5.934 25.550 ( -1.783 0.000 -0.763) 1.939 ======================= Grid point 37 (15/36) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( -10.227 0.000 10.158) 14.415 1.004 ( 10.227 0.000 10.158) 14.415 1.101 ( -6.608 0.000 10.460) 12.372 1.101 ( 6.608 0.000 10.460) 12.372 1.563 ( -0.055 0.000 0.648) 0.650 1.563 ( 0.055 0.000 0.648) 0.650 1.628 ( -0.088 0.000 0.423) 0.432 1.628 ( 0.088 0.000 0.423) 0.432 1.734 ( -0.037 0.000 0.773) 0.774 1.734 ( 0.037 0.000 0.773) 0.774 1.783 ( -1.361 0.000 1.462) 1.997 1.783 ( 1.361 0.000 1.462) 1.997 1.835 ( -4.646 0.000 2.943) 5.500 1.835 ( 4.646 0.000 2.943) 5.500 1.944 ( -2.457 0.000 8.608) 8.951 1.944 ( 2.457 0.000 8.608) 8.951 2.015 ( -3.819 0.000 -2.566) 4.601 2.015 ( 3.819 0.000 -2.566) 4.601 2.183 ( -4.757 0.000 -2.880) 5.561 2.183 ( 4.757 0.000 -2.880) 5.561 2.266 ( -0.408 0.000 -3.972) 3.993 2.266 ( 0.408 0.000 -3.972) 3.993 2.313 ( -2.411 0.000 3.904) 4.588 2.313 ( 2.411 0.000 3.904) 4.588 2.465 ( -8.334 0.000 -0.328) 8.340 2.465 ( 8.334 0.000 -0.328) 8.340 2.530 ( -11.170 0.000 2.897) 11.540 2.530 ( 11.170 0.000 2.897) 11.540 2.735 ( -12.342 0.000 1.271) 12.408 2.735 ( 12.342 0.000 1.271) 12.408 2.945 ( -4.756 0.000 2.600) 5.420 2.945 ( 4.756 0.000 2.600) 5.420 3.077 ( -0.215 0.000 -1.838) 1.851 3.077 ( 0.215 0.000 -1.838) 1.851 3.179 ( -0.034 0.000 3.514) 3.515 3.179 ( 0.034 0.000 3.514) 3.515 3.283 ( -3.287 0.000 -4.274) 5.392 3.283 ( 3.287 0.000 -4.274) 5.392 3.387 ( -2.986 0.000 -0.090) 2.987 3.387 ( 2.986 0.000 -0.090) 2.987 3.528 ( -0.003 0.000 4.598) 4.598 3.528 ( 0.003 0.000 4.598) 4.598 3.654 ( -5.868 0.000 -0.582) 5.897 3.654 ( 5.868 0.000 -0.582) 5.897 3.772 ( -0.329 0.000 -3.706) 3.721 3.772 ( 0.329 0.000 -3.706) 3.721 4.008 ( -1.148 0.000 -0.806) 1.403 4.008 ( 1.148 0.000 -0.806) 1.403 4.117 ( -0.412 0.000 -0.643) 0.764 4.117 ( 0.412 0.000 -0.643) 0.764 4.217 ( -4.727 0.000 -1.567) 4.980 4.217 ( 4.727 0.000 -1.567) 4.980 4.378 ( -3.397 0.000 -3.050) 4.565 4.378 ( 3.397 0.000 -3.050) 4.565 4.525 ( -0.361 0.000 -6.829) 6.838 4.525 ( 0.361 0.000 -6.829) 6.838 4.566 ( -0.861 0.000 -1.117) 1.411 4.566 ( 0.861 0.000 -1.117) 1.411 4.713 ( -3.116 0.000 -6.454) 7.167 4.713 ( 3.116 0.000 -6.454) 7.167 4.923 ( -0.915 0.000 0.545) 1.065 4.923 ( 0.915 0.000 0.545) 1.065 5.002 ( -4.526 0.000 -0.731) 4.585 5.002 ( 4.526 0.000 -0.731) 4.585 5.187 ( -1.415 0.000 3.031) 3.345 5.187 ( 1.415 0.000 3.031) 3.345 5.358 ( -2.139 0.000 2.277) 3.124 5.358 ( 2.139 0.000 2.277) 3.124 5.498 ( -5.952 0.000 3.939) 7.138 5.498 ( 5.952 0.000 3.939) 7.138 5.626 ( -2.035 0.000 4.396) 4.845 5.626 ( 2.035 0.000 4.396) 4.845 5.906 ( -1.659 0.000 -0.964) 1.918 5.906 ( 1.659 0.000 -0.964) 1.918 6.013 ( -0.079 0.000 1.218) 1.221 6.013 ( 0.079 0.000 1.218) 1.221 6.130 ( -4.805 0.000 -0.298) 4.815 6.130 ( 4.805 0.000 -0.298) 4.815 6.319 ( -0.001 0.000 -0.535) 0.535 6.319 ( 0.001 0.000 -0.535) 0.535 6.474 ( -3.561 0.000 -0.261) 3.570 6.474 ( 3.561 0.000 -0.261) 3.570 6.674 ( -0.420 0.000 -10.708) 10.716 6.674 ( 0.420 0.000 -10.708) 10.716 6.962 ( -8.658 0.000 1.987) 8.883 6.962 ( 8.658 0.000 1.987) 8.883 7.224 ( -5.551 0.000 -5.593) 7.880 7.224 ( 5.551 0.000 -5.593) 7.880 7.844 ( -5.401 0.000 6.989) 8.833 7.844 ( 5.401 0.000 6.989) 8.833 7.940 ( -5.488 0.000 -2.251) 5.932 7.940 ( 5.488 0.000 -2.251) 5.932 8.148 ( -6.688 0.000 0.317) 6.695 8.148 ( 6.688 0.000 0.317) 6.695 8.243 ( -1.437 0.000 1.163) 1.849 8.243 ( 1.437 0.000 1.163) 1.849 8.325 ( -1.734 0.000 4.629) 4.943 8.325 ( 1.734 0.000 4.629) 4.943 8.482 ( -1.350 0.000 7.627) 7.745 8.482 ( 1.350 0.000 7.627) 7.745 8.620 ( -0.690 0.000 6.890) 6.924 8.620 ( 0.690 0.000 6.890) 6.924 8.740 ( -0.174 0.000 -0.961) 0.976 8.740 ( 0.174 0.000 -0.961) 0.976 8.931 ( -6.229 0.000 -0.836) 6.285 8.931 ( 6.229 0.000 -0.836) 6.285 9.100 ( -5.802 0.000 -2.206) 6.207 9.100 ( 5.802 0.000 -2.206) 6.207 9.183 ( -3.660 0.000 0.964) 3.785 9.183 ( 3.660 0.000 0.964) 3.785 9.221 ( -7.857 0.000 -0.203) 7.859 9.221 ( 7.857 0.000 -0.203) 7.859 10.899 ( -3.157 0.000 3.245) 4.527 10.899 ( 3.157 0.000 3.245) 4.527 10.960 ( -0.067 0.000 3.469) 3.469 10.960 ( 0.067 0.000 3.469) 3.469 11.133 ( -12.623 0.000 -0.476) 12.632 11.133 ( 12.623 0.000 -0.476) 12.632 11.358 ( -4.851 0.000 -2.863) 5.633 11.358 ( 4.851 0.000 -2.863) 5.633 11.701 ( -2.101 0.000 2.000) 2.900 11.701 ( 2.101 0.000 2.000) 2.900 12.009 ( -1.252 0.000 -9.226) 9.310 12.009 ( 1.252 0.000 -9.226) 9.310 12.371 ( -0.215 0.000 2.262) 2.272 12.371 ( 0.215 0.000 2.262) 2.272 12.448 ( -2.834 0.000 9.375) 9.794 12.448 ( 2.834 0.000 9.375) 9.794 12.561 ( -2.343 0.000 -3.047) 3.843 12.561 ( 2.343 0.000 -3.047) 3.843 12.778 ( -4.421 0.000 3.573) 5.685 12.778 ( 4.421 0.000 3.573) 5.685 12.988 ( -0.163 0.000 -3.037) 3.041 12.988 ( 0.163 0.000 -3.037) 3.041 13.098 ( -1.237 0.000 -3.712) 3.913 13.098 ( 1.237 0.000 -3.712) 3.913 13.430 ( -0.312 0.000 1.146) 1.188 13.430 ( 0.312 0.000 1.146) 1.188 13.643 ( -0.165 0.000 -2.482) 2.487 13.643 ( 0.165 0.000 -2.482) 2.487 13.835 ( -0.006 0.000 -2.149) 2.149 13.835 ( 0.006 0.000 -2.149) 2.149 13.868 ( -1.165 0.000 -5.650) 5.768 13.868 ( 1.165 0.000 -5.650) 5.768 14.109 ( -1.313 0.000 2.054) 2.438 14.109 ( 1.313 0.000 2.054) 2.438 14.220 ( -0.646 0.000 -2.666) 2.743 14.220 ( 0.646 0.000 -2.666) 2.743 14.548 ( -2.201 0.000 3.535) 4.164 14.548 ( 2.201 0.000 3.535) 4.164 14.985 ( -4.029 0.000 -12.373) 13.012 14.985 ( 4.029 0.000 -12.373) 13.012 18.812 ( -0.710 0.000 9.795) 9.821 18.812 ( 0.710 0.000 9.795) 9.821 19.695 ( -0.005 0.000 -12.753) 12.753 19.695 ( 0.005 0.000 -12.753) 12.753 20.464 ( -0.050 0.000 15.915) 15.915 20.464 ( 0.050 0.000 15.915) 15.915 21.471 ( -2.875 0.000 -15.521) 15.785 21.471 ( 2.875 0.000 -15.521) 15.785 22.038 ( -6.712 0.000 14.544) 16.019 22.038 ( 6.712 0.000 14.544) 16.019 22.369 ( -0.024 0.000 3.589) 3.589 22.369 ( 0.024 0.000 3.589) 3.589 22.535 ( -2.223 0.000 0.668) 2.322 22.535 ( 2.223 0.000 0.668) 2.322 22.883 ( -0.129 0.000 -8.406) 8.407 22.883 ( 0.129 0.000 -8.406) 8.407 22.982 ( -2.429 0.000 0.950) 2.609 22.982 ( 2.429 0.000 0.950) 2.609 23.096 ( -2.177 0.000 -0.214) 2.188 23.096 ( 2.177 0.000 -0.214) 2.188 23.326 ( -0.154 0.000 -0.162) 0.223 23.326 ( 0.154 0.000 -0.162) 0.223 23.377 ( -0.028 0.000 -0.713) 0.714 23.377 ( 0.028 0.000 -0.713) 0.714 24.295 ( -0.575 0.000 1.140) 1.277 24.295 ( 0.575 0.000 1.140) 1.277 24.325 ( -1.354 0.000 0.426) 1.420 24.325 ( 1.354 0.000 0.426) 1.420 24.488 ( -3.666 0.000 2.855) 4.646 24.488 ( 3.666 0.000 2.855) 4.646 24.743 ( -1.091 0.000 -3.795) 3.949 24.743 ( 1.091 0.000 -3.795) 3.949 24.973 ( -1.440 0.000 2.313) 2.725 24.973 ( 1.440 0.000 2.313) 2.725 25.133 ( -0.148 0.000 -2.765) 2.769 25.133 ( 0.148 0.000 -2.765) 2.769 25.339 ( -2.438 0.000 3.757) 4.479 25.339 ( 2.438 0.000 3.757) 4.479 25.505 ( -1.715 0.000 -1.691) 2.409 25.505 ( 1.715 0.000 -1.691) 2.409 ======================= Grid point 40 (16/36) ======================= q-point: ( 0.00 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 0.000 17.347 16.390) 23.866 0.832 ( 0.000 18.538 18.762) 26.376 1.264 ( 0.000 12.289 12.179) 17.302 1.350 ( 0.000 18.651 17.493) 25.570 1.445 ( 0.000 3.424 6.019) 6.925 1.462 ( 0.000 -0.548 1.192) 1.312 1.554 ( 0.000 1.295 2.935) 3.208 1.620 ( 0.000 0.556 -2.361) 2.425 1.739 ( 0.000 0.251 -3.145) 3.155 1.756 ( 0.000 4.713 -1.226) 4.870 1.769 ( 0.000 1.949 0.047) 1.949 1.815 ( 0.000 6.637 0.683) 6.672 1.839 ( 0.000 1.564 -0.586) 1.670 1.926 ( 0.000 -3.646 -2.068) 4.191 1.977 ( 0.000 5.219 5.548) 7.617 2.053 ( 0.000 -1.452 2.848) 3.197 2.086 ( 0.000 -3.566 -4.723) 5.918 2.097 ( 0.000 0.219 4.662) 4.667 2.153 ( 0.000 5.323 1.363) 5.495 2.194 ( 0.000 0.757 -1.644) 1.810 2.245 ( 0.000 2.000 1.681) 2.613 2.287 ( 0.000 0.215 -0.115) 0.243 2.348 ( 0.000 6.188 -1.799) 6.444 2.391 ( 0.000 -1.828 -1.531) 2.385 2.425 ( 0.000 -4.420 4.471) 6.287 2.441 ( 0.000 5.680 -1.923) 5.997 2.516 ( 0.000 -1.726 -2.833) 3.318 2.678 ( 0.000 1.099 4.625) 4.754 2.717 ( 0.000 0.652 -3.598) 3.657 2.881 ( 0.000 8.938 2.156) 9.194 2.884 ( 0.000 -0.578 2.510) 2.575 2.965 ( 0.000 -0.172 -0.312) 0.356 2.986 ( 0.000 -1.325 -1.036) 1.682 3.091 ( 0.000 -3.708 -0.107) 3.709 3.175 ( 0.000 -5.802 -0.632) 5.837 3.192 ( 0.000 -1.894 1.938) 2.709 3.278 ( 0.000 4.122 0.894) 4.217 3.285 ( 0.000 -0.629 6.498) 6.528 3.420 ( 0.000 -5.856 1.150) 5.968 3.456 ( 0.000 -3.407 4.004) 5.257 3.533 ( 0.000 6.638 3.027) 7.296 3.544 ( 0.000 -1.265 3.692) 3.902 3.627 ( 0.000 0.533 -3.794) 3.831 3.641 ( 0.000 3.284 -2.969) 4.427 3.790 ( 0.000 -3.156 -6.258) 7.009 3.845 ( 0.000 5.030 -1.656) 5.296 3.987 ( 0.000 2.463 -3.883) 4.599 3.989 ( 0.000 0.357 2.318) 2.345 4.073 ( 0.000 7.845 -11.667) 14.059 4.240 ( 0.000 1.909 -5.475) 5.798 4.250 ( 0.000 -6.377 -2.205) 6.748 4.350 ( 0.000 -5.708 -4.864) 7.500 4.396 ( 0.000 -1.933 0.460) 1.987 4.404 ( 0.000 6.606 0.662) 6.639 4.490 ( 0.000 -1.651 -5.736) 5.969 4.506 ( 0.000 -1.463 -0.421) 1.523 4.605 ( 0.000 1.330 -3.718) 3.949 4.638 ( 0.000 2.023 -1.038) 2.274 4.724 ( 0.000 1.855 0.684) 1.977 4.810 ( 0.000 4.457 -3.338) 5.568 4.896 ( 0.000 1.087 1.126) 1.565 4.931 ( 0.000 0.186 -0.037) 0.189 4.981 ( 0.000 0.694 1.095) 1.297 5.020 ( 0.000 -3.246 3.477) 4.757 5.162 ( 0.000 -2.369 2.304) 3.305 5.166 ( 0.000 -6.785 -1.236) 6.897 5.263 ( 0.000 -0.231 0.783) 0.817 5.330 ( 0.000 0.823 2.655) 2.779 5.471 ( 0.000 -8.211 1.386) 8.327 5.568 ( 0.000 0.853 6.545) 6.600 5.614 ( 0.000 -1.223 -3.740) 3.934 5.727 ( 0.000 -1.818 -1.916) 2.641 5.733 ( 0.000 2.376 2.939) 3.779 5.850 ( 0.000 4.221 3.474) 5.467 5.878 ( 0.000 -4.210 -0.753) 4.277 6.012 ( 0.000 1.022 3.376) 3.527 6.107 ( 0.000 -4.417 -4.288) 6.156 6.147 ( 0.000 0.913 2.298) 2.473 6.353 ( 0.000 4.973 -0.530) 5.001 6.436 ( 0.000 7.007 -4.141) 8.139 6.463 ( 0.000 5.211 3.489) 6.271 6.560 ( 0.000 -2.862 -1.976) 3.478 6.669 ( 0.000 4.785 -0.580) 4.820 6.790 ( 0.000 1.268 -5.127) 5.281 6.898 ( 0.000 6.402 -9.906) 11.794 7.062 ( 0.000 2.468 -5.723) 6.232 7.339 ( 0.000 3.137 -3.274) 4.534 7.429 ( 0.000 4.599 -0.999) 4.706 7.619 ( 0.000 -1.548 6.772) 6.946 7.655 ( 0.000 0.567 3.444) 3.490 7.899 ( 0.000 1.620 0.328) 1.653 7.970 ( 0.000 0.082 -2.543) 2.545 8.127 ( 0.000 -3.403 4.755) 5.847 8.130 ( 0.000 -2.040 5.693) 6.047 8.211 ( 0.000 -3.412 3.232) 4.700 8.265 ( 0.000 -2.494 6.385) 6.855 8.331 ( 0.000 -0.337 6.103) 6.113 8.363 ( 0.000 0.130 1.381) 1.387 8.501 ( 0.000 -1.173 9.164) 9.238 8.562 ( 0.000 -7.897 3.169) 8.509 8.612 ( 0.000 -0.027 2.439) 2.439 8.615 ( 0.000 -4.813 0.279) 4.821 8.696 ( 0.000 -6.203 -2.942) 6.865 8.742 ( 0.000 -0.993 -0.389) 1.067 8.787 ( 0.000 -2.856 -1.712) 3.330 8.846 ( 0.000 0.676 1.356) 1.515 8.891 ( 0.000 0.780 -1.697) 1.867 9.015 ( 0.000 -3.297 -0.371) 3.318 9.077 ( 0.000 -4.124 -6.742) 7.903 9.189 ( 0.000 -5.722 -3.858) 6.901 9.382 ( 0.000 -2.947 0.352) 2.968 9.401 ( 0.000 -6.386 3.217) 7.151 10.815 ( 0.000 -3.489 3.392) 4.866 10.840 ( 0.000 -0.264 0.248) 0.362 10.933 ( 0.000 -0.541 1.362) 1.465 10.997 ( 0.000 -1.872 2.793) 3.362 11.082 ( 0.000 5.715 6.683) 8.794 11.443 ( 0.000 -4.466 -5.552) 7.126 11.450 ( 0.000 -2.363 0.756) 2.481 11.547 ( 0.000 -1.195 -1.383) 1.828 11.572 ( 0.000 -8.787 0.843) 8.828 11.617 ( 0.000 -1.302 3.475) 3.711 11.674 ( 0.000 -4.295 -3.727) 5.686 12.079 ( 0.000 -0.041 -3.926) 3.927 12.274 ( 0.000 0.448 0.920) 1.023 12.412 ( 0.000 2.033 1.375) 2.454 12.429 ( 0.000 3.691 1.151) 3.866 12.512 ( 0.000 4.468 -1.746) 4.797 12.586 ( 0.000 3.658 4.798) 6.034 12.668 ( 0.000 3.393 1.453) 3.691 12.723 ( 0.000 3.256 -0.167) 3.260 12.811 ( 0.000 1.029 -3.329) 3.484 12.974 ( 0.000 2.519 -1.772) 3.080 13.022 ( 0.000 2.019 -3.925) 4.414 13.041 ( 0.000 1.308 0.125) 1.314 13.162 ( 0.000 0.433 -1.427) 1.492 13.374 ( 0.000 -2.419 3.840) 4.538 13.438 ( 0.000 -0.974 0.988) 1.387 13.511 ( 0.000 -0.466 -0.924) 1.035 13.637 ( 0.000 -0.519 2.272) 2.331 13.713 ( 0.000 -0.882 -5.893) 5.958 13.816 ( 0.000 0.042 -1.657) 1.658 13.825 ( 0.000 2.125 -0.153) 2.131 13.932 ( 0.000 1.222 -4.036) 4.217 14.026 ( 0.000 1.013 -0.381) 1.082 14.112 ( 0.000 0.939 -0.966) 1.347 14.353 ( 0.000 7.775 -1.232) 7.872 14.453 ( 0.000 8.848 -6.376) 10.906 14.507 ( 0.000 8.638 -6.689) 10.925 14.636 ( 0.000 0.602 -1.891) 1.984 14.750 ( 0.000 6.580 1.621) 6.777 15.061 ( 0.000 -1.528 -5.236) 5.454 18.813 ( 0.000 3.456 8.572) 9.242 18.901 ( 0.000 5.345 10.806) 12.055 19.626 ( 0.000 -9.673 -12.889) 16.115 19.824 ( 0.000 3.086 -4.607) 5.545 20.256 ( 0.000 -6.698 4.157) 7.883 20.675 ( 0.000 5.863 14.375) 15.525 21.201 ( 0.000 -6.583 -11.469) 13.224 21.424 ( 0.000 -8.239 -10.701) 13.506 21.901 ( 0.000 -1.575 8.846) 8.985 22.066 ( 0.000 -11.834 12.137) 16.952 22.251 ( 0.000 -7.881 0.702) 7.912 22.405 ( 0.000 -8.993 -3.252) 9.563 22.504 ( 0.000 7.325 5.952) 9.438 22.652 ( 0.000 -1.036 0.976) 1.424 22.692 ( 0.000 -2.565 1.151) 2.812 22.848 ( 0.000 -2.954 -5.190) 5.972 22.934 ( 0.000 -5.382 -0.211) 5.386 23.088 ( 0.000 1.697 1.235) 2.098 23.216 ( 0.000 1.369 -0.659) 1.519 23.259 ( 0.000 -0.573 -0.472) 0.742 23.295 ( 0.000 0.731 -2.717) 2.813 23.384 ( 0.000 5.892 -1.268) 6.027 23.448 ( 0.000 6.302 0.206) 6.305 23.458 ( 0.000 4.569 0.662) 4.617 24.244 ( 0.000 -1.083 -0.667) 1.272 24.255 ( 0.000 -0.331 -1.809) 1.839 24.346 ( 0.000 2.098 0.594) 2.180 24.385 ( 0.000 2.244 1.516) 2.708 24.395 ( 0.000 0.096 -0.498) 0.507 24.674 ( 0.000 -1.939 -2.654) 3.287 24.690 ( 0.000 -5.274 2.274) 5.744 24.717 ( 0.000 0.095 -2.793) 2.794 24.931 ( 0.000 1.644 1.879) 2.497 25.033 ( 0.000 -3.382 -0.856) 3.489 25.124 ( 0.000 3.909 -0.558) 3.949 25.158 ( 0.000 2.985 -2.229) 3.725 25.304 ( 0.000 3.573 0.836) 3.669 25.334 ( 0.000 -1.142 2.511) 2.758 25.460 ( 0.000 2.906 1.785) 3.410 25.549 ( 0.000 -2.912 0.141) 2.916 ======================= Grid point 41 (17/36) ======================= q-point: ( 0.25 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 17.429 13.803 12.102) 25.313 0.958 ( 12.292 15.628 15.140) 24.991 1.336 ( -1.555 6.186 5.110) 8.173 1.397 ( -1.760 5.175 7.471) 9.258 1.459 ( 3.263 6.950 6.001) 9.745 1.507 ( 8.726 6.834 8.022) 13.682 1.588 ( 4.911 4.348 -0.178) 6.561 1.616 ( 0.138 -1.228 0.463) 1.320 1.719 ( 0.618 2.239 -3.076) 3.854 1.774 ( 0.836 1.122 1.426) 1.998 1.795 ( 1.389 1.094 0.442) 1.822 1.824 ( -0.512 3.495 -2.003) 4.061 1.833 ( 0.355 2.885 0.268) 2.919 1.903 ( 0.684 1.970 3.794) 4.329 1.983 ( -0.844 3.658 3.201) 4.934 2.012 ( -1.075 1.237 3.417) 3.790 2.080 ( -1.551 1.032 2.038) 2.761 2.117 ( 2.147 -0.663 -1.359) 2.626 2.152 ( -0.039 4.489 -2.501) 5.139 2.197 ( 0.057 3.113 -0.614) 3.174 2.229 ( -0.371 1.106 -0.425) 1.242 2.285 ( 0.345 0.577 3.081) 3.154 2.330 ( -0.179 2.191 -1.046) 2.435 2.364 ( -1.926 0.343 2.800) 3.416 2.416 ( -1.986 5.302 -0.734) 5.709 2.452 ( 1.357 -0.602 0.498) 1.566 2.529 ( 0.467 0.795 -3.969) 4.075 2.635 ( -0.462 1.823 1.018) 2.139 2.763 ( 1.033 1.915 1.884) 2.878 2.870 ( -2.058 2.567 0.835) 3.395 2.900 ( 1.938 -4.467 5.062) 7.024 2.991 ( 1.455 -0.696 3.768) 4.099 3.032 ( -3.242 -1.552 -2.154) 4.190 3.058 ( -3.399 -0.193 3.187) 4.663 3.115 ( 2.299 0.287 -1.428) 2.721 3.190 ( -2.692 1.960 1.424) 3.622 3.241 ( -0.477 -1.847 0.836) 2.083 3.328 ( -1.587 -1.967 0.845) 2.665 3.385 ( 1.282 -2.284 2.651) 3.727 3.449 ( -5.810 3.427 2.454) 7.178 3.487 ( -2.182 -0.395 0.677) 2.319 3.562 ( 4.523 -2.880 -1.854) 5.674 3.635 ( 3.992 -0.915 0.903) 4.194 3.674 ( -1.678 -0.342 -5.852) 6.097 3.768 ( -7.815 5.074 -0.269) 9.322 3.837 ( 1.211 0.807 -1.981) 2.458 3.891 ( 0.455 -0.111 -2.216) 2.265 4.003 ( 0.883 1.037 -2.007) 2.426 4.115 ( -4.467 -0.388 -3.820) 5.890 4.146 ( -3.273 0.244 -5.478) 6.386 4.241 ( -1.914 -1.551 -3.305) 4.122 4.286 ( -2.730 -3.625 -1.334) 4.730 4.362 ( -1.537 0.490 -0.142) 1.620 4.459 ( -2.111 -0.936 -1.235) 2.619 4.479 ( -1.772 -0.904 -5.425) 5.778 4.499 ( 3.550 0.910 -6.000) 7.031 4.576 ( 0.468 3.149 -0.500) 3.223 4.635 ( -5.230 1.408 -1.729) 5.685 4.712 ( 1.245 1.867 -3.790) 4.405 4.821 ( 0.672 4.557 -2.860) 5.422 4.894 ( 0.863 0.222 -0.978) 1.323 4.937 ( 0.045 -0.884 0.920) 1.277 4.981 ( 0.078 1.212 1.488) 1.920 5.038 ( 0.786 -1.798 2.121) 2.890 5.143 ( -0.695 -0.814 0.886) 1.390 5.207 ( 1.795 -5.533 -2.570) 6.359 5.262 ( -0.976 -0.886 0.646) 1.468 5.343 ( 3.270 0.446 6.238) 7.058 5.435 ( -1.883 -2.236 3.396) 4.481 5.572 ( -1.245 -0.826 2.598) 2.996 5.632 ( 0.932 1.391 0.256) 1.694 5.714 ( -0.582 0.033 -0.069) 0.587 5.757 ( 0.771 -2.686 0.368) 2.818 5.855 ( 4.782 -1.926 2.179) 5.597 5.915 ( 0.854 -2.777 0.890) 3.039 6.044 ( 0.814 -1.791 5.731) 6.060 6.105 ( -0.644 -0.793 -1.473) 1.792 6.149 ( 0.866 -0.334 -0.684) 1.153 6.348 ( 0.360 4.494 -3.032) 5.433 6.415 ( -1.573 7.451 -1.270) 7.720 6.491 ( 2.160 4.004 -1.058) 4.671 6.563 ( 0.424 2.673 -1.586) 3.137 6.676 ( -0.196 4.176 -0.012) 4.181 6.768 ( -0.826 4.465 -6.572) 7.988 6.923 ( 2.548 5.123 -7.294) 9.271 7.129 ( 6.179 1.685 -4.989) 8.119 7.198 ( -10.444 3.448 -0.043) 10.998 7.379 ( -5.595 4.447 -3.431) 7.928 7.692 ( 6.637 -2.454 5.941) 9.240 7.772 ( 9.081 -0.580 1.489) 9.221 7.887 ( -2.518 -1.801 3.411) 4.607 7.983 ( 0.620 0.461 -3.024) 3.121 8.081 ( 0.492 0.611 3.044) 3.143 8.184 ( 1.705 -2.178 2.382) 3.650 8.222 ( -0.012 -2.311 2.517) 3.418 8.252 ( -1.030 -1.959 3.689) 4.302 8.304 ( -1.764 -0.544 5.540) 5.840 8.363 ( -0.311 -1.186 3.654) 3.855 8.486 ( -3.207 -1.077 5.314) 6.299 8.502 ( -3.776 -1.341 5.757) 7.015 8.573 ( -0.978 -4.824 5.020) 7.030 8.601 ( -2.013 -2.681 2.207) 4.014 8.661 ( -0.859 -6.434 -0.517) 6.512 8.746 ( -0.710 -2.453 -0.223) 2.563 8.835 ( 4.111 0.261 -1.904) 4.538 8.937 ( 6.986 -2.553 -0.708) 7.472 8.952 ( 3.125 -2.201 -0.631) 3.874 9.025 ( 2.610 -1.194 -2.452) 3.775 9.070 ( 0.424 -5.251 -4.308) 6.805 9.152 ( -3.190 -4.366 -2.952) 6.160 9.286 ( -5.396 -1.148 3.241) 6.399 9.395 ( -4.401 -3.325 0.535) 5.542 10.835 ( 0.722 -2.351 1.789) 3.042 10.863 ( 2.794 -3.401 2.669) 5.148 10.931 ( 0.155 -0.209 1.076) 1.107 10.993 ( 0.075 0.633 1.622) 1.743 11.081 ( 0.114 5.584 6.405) 8.498 11.256 ( -7.917 -0.119 0.166) 7.919 11.423 ( -5.017 -2.493 -2.865) 6.292 11.448 ( -6.142 -2.285 -2.122) 6.889 11.624 ( 1.608 -4.180 2.158) 4.971 11.638 ( 2.173 -4.110 2.109) 5.105 11.824 ( 6.401 -5.949 -7.466) 11.493 12.102 ( 2.331 3.049 -6.690) 7.712 12.263 ( -0.173 -2.203 5.267) 5.712 12.406 ( 0.563 2.218 1.860) 2.949 12.425 ( 0.359 2.864 1.723) 3.361 12.522 ( 0.157 3.039 0.192) 3.049 12.581 ( -0.553 3.366 1.303) 3.652 12.663 ( -2.513 3.726 1.322) 4.684 12.710 ( 2.792 2.531 2.891) 4.750 12.875 ( -0.072 -0.007 1.156) 1.158 12.951 ( 0.964 1.096 -3.177) 3.496 13.015 ( -0.789 1.743 -2.943) 3.511 13.062 ( 0.768 -0.459 -4.053) 4.151 13.159 ( -0.171 1.635 -1.507) 2.230 13.382 ( 0.488 -2.382 3.422) 4.198 13.414 ( -1.213 -2.058 1.983) 3.105 13.557 ( 2.316 -2.617 -3.280) 4.793 13.669 ( 1.782 0.142 1.336) 2.232 13.712 ( 1.458 -2.069 -2.639) 3.657 13.807 ( -0.278 -0.685 -1.156) 1.372 13.853 ( 0.975 -0.692 -1.798) 2.159 13.923 ( -0.525 0.830 -2.830) 2.996 14.056 ( 2.350 1.593 -1.216) 3.088 14.146 ( 3.434 1.905 -1.484) 4.198 14.317 ( -4.057 7.293 -3.281) 8.967 14.406 ( -2.501 10.553 -3.696) 11.458 14.499 ( 1.078 2.991 0.271) 3.191 14.690 ( -0.538 3.788 4.313) 5.765 14.819 ( 7.888 1.630 -11.663) 14.174 15.054 ( -0.796 -0.774 -6.134) 6.233 18.819 ( 0.553 3.183 8.285) 8.892 18.897 ( -0.468 5.557 11.096) 12.419 19.585 ( -2.954 -7.649 -11.165) 13.853 19.824 ( -0.010 3.278 -4.413) 5.497 20.256 ( -0.020 -6.583 4.110) 7.760 20.665 ( -0.759 6.725 14.487) 15.990 21.262 ( 4.888 -9.747 -13.946) 17.702 21.414 ( -1.098 -8.099 -10.450) 13.267 21.917 ( 1.656 -1.993 9.145) 9.505 22.023 ( -3.616 -8.033 11.753) 14.688 22.290 ( 3.219 -7.880 -0.604) 8.533 22.395 ( -1.050 -8.414 -2.967) 8.983 22.512 ( 0.735 4.790 4.622) 6.697 22.623 ( -2.051 4.611 4.918) 7.046 22.714 ( 1.452 -5.263 -2.641) 6.065 22.850 ( 0.702 -2.085 -3.024) 3.739 22.951 ( 1.680 -5.137 -0.581) 5.436 23.073 ( -3.160 2.174 -0.767) 3.912 23.099 ( -7.433 0.493 1.749) 7.652 23.168 ( -5.017 0.471 1.710) 5.322 23.308 ( -0.475 0.355 -3.989) 4.033 23.400 ( 1.249 5.542 -1.280) 5.823 23.443 ( -0.531 5.333 0.408) 5.375 23.468 ( 0.537 5.336 0.548) 5.390 24.265 ( 2.128 -0.396 -0.547) 2.233 24.293 ( 2.547 0.261 -1.011) 2.752 24.339 ( -0.837 1.266 0.090) 1.520 24.366 ( -1.135 1.599 0.350) 1.991 24.430 ( 2.763 0.867 0.665) 2.971 24.603 ( -4.483 0.449 3.363) 5.622 24.702 ( 0.386 -3.045 -5.533) 6.327 24.740 ( 0.735 -1.011 -1.563) 2.001 24.961 ( 2.673 2.252 1.544) 3.821 25.074 ( 1.131 -0.770 -0.291) 1.399 25.105 ( 0.624 2.871 -0.433) 2.970 25.163 ( 0.156 2.974 -2.705) 4.023 25.299 ( 0.296 2.081 1.592) 2.637 25.358 ( 1.562 -2.533 2.618) 3.963 25.440 ( -1.618 1.921 0.698) 2.607 25.522 ( -2.566 -3.310 0.383) 4.205 ======================= Grid point 42 (18/36) ======================= q-point: (-0.50 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 0.000 9.794 9.292) 13.500 1.203 ( -0.000 12.257 9.403) 15.448 1.206 ( 0.000 9.109 6.840) 11.392 1.271 ( 0.000 10.495 10.812) 15.068 1.524 ( 0.000 1.675 -0.208) 1.688 1.556 ( -0.000 -1.419 -0.203) 1.433 1.643 ( 0.000 -1.466 -0.716) 1.632 1.643 ( -0.000 -1.426 -1.716) 2.232 1.739 ( 0.000 -1.242 -2.326) 2.636 1.785 ( -0.000 -0.169 3.130) 3.135 1.798 ( -0.000 5.836 2.303) 6.274 1.807 ( 0.000 2.359 -0.559) 2.424 1.921 ( -0.000 1.920 1.450) 2.406 1.938 ( 0.000 6.479 3.257) 7.251 1.963 ( 0.000 -1.123 5.054) 5.177 1.997 ( -0.000 6.251 -1.819) 6.510 2.052 ( 0.000 4.974 0.193) 4.977 2.141 ( 0.000 10.547 3.757) 11.196 2.144 ( 0.000 2.013 -4.217) 4.672 2.174 ( 0.000 0.105 -1.668) 1.672 2.275 ( 0.000 6.380 -0.462) 6.397 2.299 ( 0.000 -0.898 4.601) 4.688 2.323 ( 0.000 -1.427 3.683) 3.950 2.371 ( 0.000 2.154 4.597) 5.077 2.438 ( 0.000 1.125 1.313) 1.729 2.460 ( 0.000 4.916 -4.383) 6.586 2.558 ( -0.000 3.016 4.697) 5.582 2.609 ( 0.000 5.036 -1.774) 5.340 2.747 ( -0.000 2.138 6.810) 7.137 2.751 ( 0.000 1.591 1.036) 1.899 2.911 ( 0.000 -2.856 -1.254) 3.119 2.937 ( 0.000 -2.275 1.709) 2.845 3.019 ( -0.000 -1.529 2.635) 3.046 3.105 ( -0.000 -3.635 4.605) 5.867 3.138 ( 0.000 -5.151 3.265) 6.098 3.170 ( 0.000 -0.454 1.014) 1.110 3.243 ( 0.000 0.392 1.111) 1.178 3.310 ( 0.000 2.402 -2.401) 3.396 3.317 ( 0.000 0.195 -5.889) 5.892 3.449 ( -0.000 -3.170 4.031) 5.128 3.450 ( 0.000 4.101 1.358) 4.320 3.607 ( -0.000 -4.021 -6.753) 7.859 3.616 ( 0.000 5.380 -2.338) 5.866 3.693 ( 0.000 2.591 3.499) 4.354 3.724 ( -0.000 -0.571 -5.397) 5.427 3.833 ( 0.000 -1.938 2.297) 3.005 3.916 ( -0.000 -1.903 -3.586) 4.060 3.998 ( 0.000 -0.907 -2.797) 2.940 4.086 ( 0.000 -2.844 -1.024) 3.023 4.123 ( -0.000 -3.482 -2.366) 4.210 4.172 ( 0.000 -0.616 1.020) 1.191 4.248 ( 0.000 -2.767 -1.404) 3.103 4.364 ( 0.000 0.785 -5.757) 5.811 4.446 ( 0.000 -3.456 -5.737) 6.698 4.482 ( -0.000 5.760 -4.472) 7.292 4.520 ( 0.000 1.446 1.574) 2.138 4.542 ( 0.000 -1.271 -4.730) 4.897 4.618 ( 0.000 4.167 -2.875) 5.062 4.700 ( 0.000 2.333 -6.670) 7.066 4.837 ( 0.000 5.106 -1.101) 5.223 4.911 ( 0.000 1.048 -3.306) 3.468 4.932 ( 0.000 -1.301 2.484) 2.804 4.995 ( 0.000 -1.147 2.052) 2.350 5.023 ( 0.000 1.917 -0.929) 2.130 5.146 ( 0.000 -0.450 -0.396) 0.600 5.230 ( -0.000 0.990 2.696) 2.872 5.233 ( 0.000 -7.076 -3.353) 7.831 5.384 ( 0.000 -0.158 6.277) 6.279 5.454 ( 0.000 -1.317 4.962) 5.134 5.518 ( 0.000 0.544 3.222) 3.267 5.647 ( 0.000 1.654 1.011) 1.938 5.703 ( 0.000 2.425 0.598) 2.497 5.772 ( 0.000 -7.634 0.833) 7.680 5.912 ( 0.000 -1.605 1.904) 2.490 5.939 ( 0.000 -5.033 -0.953) 5.122 6.034 ( 0.000 -0.407 4.430) 4.449 6.099 ( 0.000 -3.519 -1.182) 3.712 6.151 ( -0.000 1.330 2.901) 3.191 6.376 ( 0.000 5.959 -6.695) 8.963 6.384 ( 0.000 4.903 1.259) 5.062 6.514 ( 0.000 4.521 -2.759) 5.297 6.568 ( 0.000 5.965 -0.246) 5.970 6.671 ( 0.000 4.302 -3.518) 5.557 6.764 ( 0.000 6.511 -6.535) 9.225 7.008 ( 0.000 1.659 -1.185) 2.039 7.026 ( -0.000 5.815 -1.947) 6.132 7.259 ( 0.000 3.532 -5.446) 6.491 7.260 ( 0.000 2.675 -2.981) 4.005 7.800 ( 0.000 -3.183 2.997) 4.372 7.814 ( 0.000 -3.542 7.349) 8.158 7.915 ( 0.000 -0.830 -2.263) 2.410 7.938 ( 0.000 -1.315 0.792) 1.535 8.155 ( 0.000 1.641 2.739) 3.193 8.156 ( -0.000 0.511 -1.279) 1.378 8.212 ( 0.000 -1.653 1.274) 2.087 8.261 ( 0.000 -2.265 0.229) 2.276 8.265 ( -0.000 -0.444 0.438) 0.624 8.358 ( 0.000 -0.258 9.028) 9.031 8.433 ( 0.000 -3.675 7.108) 8.002 8.486 ( 0.000 0.397 6.822) 6.833 8.571 ( -0.000 -2.776 0.536) 2.827 8.572 ( 0.000 -4.048 7.872) 8.852 8.655 ( 0.000 -6.041 0.772) 6.090 8.737 ( 0.000 -2.268 -0.194) 2.277 8.907 ( -0.000 -1.996 -1.768) 2.667 8.928 ( 0.000 -0.390 -0.943) 1.021 9.036 ( 0.000 -5.390 -3.003) 6.170 9.059 ( 0.000 -4.282 -2.812) 5.123 9.089 ( -0.000 -4.185 -2.214) 4.734 9.158 ( 0.000 -3.566 -4.523) 5.760 9.205 ( 0.000 0.076 3.815) 3.816 9.314 ( 0.000 1.137 2.867) 3.084 10.840 ( 0.000 -3.777 1.945) 4.249 10.888 ( 0.000 -2.586 3.681) 4.499 10.939 ( 0.000 1.295 0.799) 1.522 11.012 ( 0.000 0.190 0.579) 0.610 11.111 ( 0.000 1.986 3.606) 4.117 11.146 ( -0.000 0.616 1.751) 1.856 11.367 ( 0.000 1.689 -3.366) 3.766 11.382 ( 0.000 -2.172 -1.966) 2.929 11.644 ( 0.000 -4.879 1.598) 5.134 11.655 ( 0.000 -2.909 3.135) 4.277 11.872 ( 0.000 -6.532 -8.525) 10.740 12.128 ( 0.000 5.643 -9.516) 11.063 12.266 ( 0.000 -4.474 7.650) 8.863 12.414 ( 0.000 2.739 1.946) 3.360 12.452 ( 0.000 0.954 3.911) 4.026 12.514 ( 0.000 2.575 3.735) 4.537 12.566 ( 0.000 1.911 -4.831) 5.195 12.638 ( 0.000 4.826 3.229) 5.807 12.755 ( 0.000 0.320 1.737) 1.766 12.840 ( -0.000 3.878 5.557) 6.777 12.978 ( 0.000 -0.287 -3.729) 3.740 13.005 ( 0.000 1.606 -1.946) 2.523 13.062 ( 0.000 -2.147 -6.114) 6.480 13.158 ( 0.000 2.817 -1.679) 3.279 13.386 ( 0.000 -1.922 2.174) 2.902 13.404 ( 0.000 -3.138 3.385) 4.616 13.576 ( 0.000 -2.998 -3.952) 4.961 13.674 ( 0.000 0.592 -1.041) 1.197 13.772 ( 0.000 -1.191 -0.231) 1.213 13.774 ( -0.000 -4.100 0.580) 4.141 13.862 ( 0.000 -0.902 -3.536) 3.649 13.920 ( 0.000 -0.029 -1.469) 1.469 14.081 ( 0.000 1.309 -2.342) 2.683 14.212 ( 0.000 5.089 3.690) 6.286 14.242 ( 0.000 4.914 -8.493) 9.812 14.387 ( 0.000 9.802 -1.409) 9.903 14.516 ( 0.000 1.569 0.210) 1.583 14.672 ( 0.000 6.015 6.176) 8.621 14.907 ( 0.000 -3.034 -12.692) 13.049 15.041 ( 0.000 0.849 -7.555) 7.602 18.826 ( 0.000 2.758 7.836) 8.307 18.890 ( 0.000 5.959 11.572) 13.016 19.555 ( 0.000 -6.741 -10.726) 12.668 19.824 ( 0.000 3.415 -4.162) 5.383 20.255 ( 0.000 -6.555 4.140) 7.753 20.657 ( 0.000 7.177 14.418) 16.105 21.320 ( 0.000 -12.461 -16.031) 20.305 21.395 ( 0.000 -7.088 -9.311) 11.702 21.958 ( -0.000 -3.777 10.361) 11.028 21.962 ( 0.000 -3.873 10.202) 10.913 22.331 ( 0.000 -5.810 -2.048) 6.160 22.377 ( 0.000 -9.355 -2.376) 9.652 22.521 ( 0.000 1.073 2.552) 2.769 22.601 ( 0.000 9.717 7.826) 12.476 22.728 ( 0.000 -6.300 -5.300) 8.233 22.872 ( 0.000 -2.848 0.049) 2.848 22.965 ( 0.000 -1.199 -1.169) 1.674 23.017 ( 0.000 -1.389 1.323) 1.919 23.029 ( 0.000 -1.806 -2.410) 3.011 23.123 ( 0.000 1.498 3.149) 3.487 23.302 ( 0.000 0.562 -4.128) 4.166 23.418 ( 0.000 5.149 -2.210) 5.604 23.432 ( 0.000 5.255 1.365) 5.430 23.473 ( 0.000 5.522 0.517) 5.546 24.302 ( 0.000 0.133 -0.395) 0.417 24.311 ( 0.000 0.509 -0.009) 0.509 24.328 ( 0.000 1.568 0.166) 1.576 24.350 ( 0.000 1.139 -0.318) 1.182 24.472 ( 0.000 -0.377 0.144) 0.404 24.546 ( -0.000 3.391 4.462) 5.605 24.707 ( 0.000 -3.335 -5.527) 6.455 24.743 ( 0.000 -0.072 -2.318) 2.320 24.999 ( 0.000 3.313 0.942) 3.444 25.051 ( 0.000 3.655 2.206) 4.269 25.142 ( 0.000 0.285 -2.633) 2.649 25.162 ( 0.000 2.253 -2.861) 3.641 25.310 ( 0.000 0.339 2.173) 2.200 25.364 ( 0.000 0.195 4.270) 4.275 25.435 ( -0.000 -2.089 -1.437) 2.535 25.483 ( 0.000 -3.615 0.654) 3.673 ======================= Grid point 45 (19/36) ======================= q-point: ( 0.00 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 0.000 16.795 4.572) 17.406 1.185 ( 0.000 15.353 10.283) 18.479 1.391 ( 0.000 5.429 8.447) 10.041 1.420 ( 0.000 -1.314 2.482) 2.809 1.428 ( 0.000 -2.226 3.114) 3.828 1.594 ( 0.000 3.275 4.525) 5.585 1.615 ( 0.000 -0.933 -0.713) 1.175 1.715 ( 0.000 -0.820 -4.143) 4.224 1.725 ( 0.000 3.691 1.419) 3.954 1.766 ( 0.000 -0.432 -1.682) 1.737 1.848 ( 0.000 6.175 1.724) 6.411 1.848 ( 0.000 0.810 -0.389) 0.898 1.913 ( 0.000 1.356 -0.756) 1.552 1.954 ( 0.000 -1.157 0.442) 1.238 1.982 ( 0.000 -2.710 8.846) 9.252 2.024 ( 0.000 -1.940 0.631) 2.040 2.065 ( 0.000 1.755 4.044) 4.409 2.146 ( 0.000 -2.163 1.418) 2.586 2.177 ( 0.000 -3.104 3.770) 4.884 2.236 ( 0.000 3.590 -2.311) 4.270 2.237 ( 0.000 -2.523 -0.493) 2.570 2.290 ( 0.000 -5.461 2.841) 6.156 2.323 ( 0.000 2.833 6.313) 6.920 2.360 ( 0.000 1.603 0.267) 1.625 2.456 ( 0.000 -3.490 -2.344) 4.204 2.563 ( 0.000 9.927 -0.675) 9.950 2.604 ( 0.000 -8.293 5.072) 9.721 2.648 ( 0.000 15.412 0.549) 15.422 2.750 ( 0.000 2.803 0.661) 2.880 2.862 ( 0.000 -2.113 1.376) 2.521 2.955 ( 0.000 -3.779 0.493) 3.811 2.977 ( 0.000 -0.812 6.469) 6.520 3.043 ( 0.000 -0.486 0.934) 1.053 3.108 ( 0.000 -2.031 1.397) 2.465 3.132 ( 0.000 6.917 -4.182) 8.083 3.158 ( 0.000 5.384 -4.395) 6.950 3.279 ( 0.000 -3.509 -2.440) 4.274 3.386 ( 0.000 8.317 2.328) 8.637 3.393 ( 0.000 9.553 3.066) 10.033 3.468 ( 0.000 -0.700 -1.601) 1.747 3.570 ( 0.000 2.970 0.258) 2.981 3.580 ( 0.000 -2.595 2.048) 3.306 3.663 ( 0.000 4.012 -1.433) 4.260 3.678 ( 0.000 3.544 -0.094) 3.545 3.865 ( 0.000 10.474 -1.766) 10.622 3.934 ( 0.000 0.184 -2.048) 2.056 3.970 ( 0.000 0.179 -0.409) 0.447 4.048 ( 0.000 5.482 0.216) 5.487 4.142 ( 0.000 -3.886 -4.152) 5.686 4.155 ( 0.000 0.573 -11.920) 11.934 4.265 ( 0.000 -1.411 2.444) 2.822 4.307 ( 0.000 5.173 -7.296) 8.944 4.391 ( 0.000 2.516 -4.661) 5.296 4.449 ( 0.000 -1.458 -1.169) 1.869 4.472 ( 0.000 -0.364 -4.337) 4.353 4.542 ( 0.000 1.826 -2.870) 3.402 4.618 ( 0.000 -0.311 -3.110) 3.125 4.662 ( 0.000 1.698 3.383) 3.785 4.756 ( 0.000 0.603 2.499) 2.571 4.874 ( 0.000 -5.694 -2.376) 6.170 4.875 ( 0.000 -4.127 2.499) 4.825 4.936 ( 0.000 0.412 -1.753) 1.801 4.980 ( 0.000 -0.358 3.195) 3.215 5.013 ( 0.000 2.872 0.285) 2.886 5.056 ( 0.000 1.116 -0.920) 1.446 5.127 ( 0.000 -1.901 -2.712) 3.312 5.262 ( 0.000 1.495 0.686) 1.645 5.263 ( 0.000 -9.387 6.200) 11.250 5.371 ( 0.000 3.068 2.666) 4.065 5.585 ( 0.000 0.818 2.628) 2.752 5.595 ( 0.000 -1.403 -3.587) 3.852 5.646 ( 0.000 -4.625 -0.264) 4.632 5.769 ( 0.000 0.610 2.125) 2.211 5.829 ( 0.000 -0.316 -0.929) 0.981 5.865 ( 0.000 -1.314 3.805) 4.026 5.951 ( 0.000 -5.508 3.228) 6.384 6.075 ( 0.000 -0.559 -1.501) 1.602 6.141 ( 0.000 -4.403 -0.038) 4.403 6.432 ( 0.000 6.185 2.717) 6.755 6.519 ( 0.000 3.009 0.015) 3.009 6.629 ( 0.000 6.700 -5.846) 8.892 6.630 ( 0.000 7.751 -5.321) 9.401 6.784 ( 0.000 5.272 1.397) 5.454 6.919 ( 0.000 10.419 -3.501) 10.992 6.934 ( 0.000 -1.363 -7.478) 7.602 7.200 ( 0.000 8.650 -3.676) 9.398 7.403 ( 0.000 3.085 0.285) 3.098 7.501 ( 0.000 1.687 0.862) 1.895 7.585 ( 0.000 -1.166 4.969) 5.104 7.672 ( 0.000 0.230 1.940) 1.953 7.901 ( 0.000 -6.349 -1.619) 6.552 7.924 ( 0.000 0.035 2.699) 2.700 8.064 ( 0.000 -6.117 6.620) 9.013 8.127 ( 0.000 2.878 1.130) 3.092 8.149 ( 0.000 1.475 -0.748) 1.654 8.253 ( 0.000 0.085 1.662) 1.665 8.324 ( 0.000 -3.277 1.719) 3.701 8.326 ( 0.000 -0.079 8.716) 8.716 8.407 ( 0.000 -9.350 -7.068) 11.720 8.463 ( 0.000 -1.815 4.368) 4.729 8.515 ( 0.000 -4.219 2.409) 4.859 8.573 ( 0.000 -5.755 -0.671) 5.794 8.593 ( 0.000 -1.915 1.093) 2.205 8.683 ( 0.000 -5.424 1.933) 5.758 8.724 ( 0.000 0.812 -0.630) 1.028 8.860 ( 0.000 -0.945 -0.594) 1.116 8.876 ( 0.000 -8.234 -4.138) 9.215 8.920 ( 0.000 -3.987 -3.077) 5.036 8.926 ( 0.000 -3.550 -0.732) 3.625 9.066 ( 0.000 -4.821 -4.981) 6.932 9.309 ( 0.000 -2.841 4.624) 5.427 9.318 ( 0.000 -2.880 1.702) 3.345 10.738 ( 0.000 -2.863 2.857) 4.045 10.784 ( 0.000 -3.754 1.374) 3.998 11.002 ( 0.000 5.507 -1.217) 5.640 11.006 ( 0.000 0.410 -0.281) 0.497 11.131 ( 0.000 -2.249 0.283) 2.267 11.304 ( 0.000 -6.708 -3.178) 7.423 11.379 ( 0.000 -2.759 1.247) 3.028 11.441 ( 0.000 -2.974 3.624) 4.688 11.505 ( 0.000 -2.757 -2.880) 3.987 11.569 ( 0.000 -5.224 -3.960) 6.556 11.658 ( 0.000 5.736 6.845) 8.931 12.050 ( 0.000 -3.107 8.311) 8.873 12.333 ( 0.000 5.385 -7.161) 8.960 12.459 ( 0.000 2.361 0.655) 2.451 12.508 ( 0.000 3.264 0.724) 3.343 12.607 ( 0.000 3.748 -1.111) 3.910 12.663 ( 0.000 3.368 1.300) 3.610 12.741 ( 0.000 2.487 -3.759) 4.507 12.804 ( 0.000 4.586 2.633) 5.288 12.825 ( 0.000 0.485 -1.107) 1.209 13.010 ( 0.000 0.682 -1.145) 1.333 13.023 ( 0.000 -1.546 2.741) 3.147 13.068 ( 0.000 1.749 -2.730) 3.242 13.163 ( 0.000 -0.377 0.548) 0.665 13.353 ( 0.000 0.530 5.479) 5.505 13.419 ( 0.000 -0.848 1.554) 1.770 13.503 ( 0.000 0.040 -1.013) 1.013 13.635 ( 0.000 0.541 2.865) 2.916 13.664 ( 0.000 -3.294 -2.954) 4.424 13.788 ( 0.000 -2.535 0.787) 2.654 13.875 ( 0.000 2.359 -0.773) 2.482 13.934 ( 0.000 -0.236 -1.600) 1.617 14.073 ( 0.000 2.676 -4.722) 5.427 14.133 ( 0.000 0.794 -2.529) 2.651 14.510 ( 0.000 6.116 -2.930) 6.781 14.569 ( 0.000 4.572 -1.714) 4.883 14.671 ( 0.000 6.102 -5.502) 8.216 14.677 ( 0.000 3.611 0.275) 3.621 14.844 ( 0.000 1.987 1.464) 2.468 15.009 ( 0.000 -3.491 -2.620) 4.365 18.914 ( 0.000 5.982 5.793) 8.327 19.059 ( 0.000 9.388 12.745) 15.829 19.416 ( 0.000 -9.649 -5.012) 10.873 19.756 ( 0.000 -8.961 12.436) 15.328 20.281 ( 0.000 7.363 -17.089) 18.608 20.781 ( 0.000 4.649 9.173) 10.284 20.993 ( 0.000 -12.387 -15.005) 19.458 21.229 ( 0.000 -9.675 -4.884) 10.838 21.886 ( 0.000 -0.156 5.227) 5.229 21.933 ( 0.000 -3.010 4.070) 5.062 22.079 ( 0.000 -6.959 -0.659) 6.990 22.193 ( 0.000 -9.745 -1.425) 9.849 22.594 ( 0.000 0.858 0.297) 0.908 22.630 ( 0.000 -1.053 -0.879) 1.372 22.735 ( 0.000 5.780 7.177) 9.215 22.778 ( 0.000 -3.005 2.030) 3.626 22.827 ( 0.000 -3.755 1.113) 3.917 23.064 ( 0.000 -2.479 4.966) 5.551 23.233 ( 0.000 0.205 1.652) 1.665 23.249 ( 0.000 -0.455 -0.328) 0.561 23.366 ( 0.000 4.849 -7.944) 9.307 23.490 ( 0.000 3.449 -2.383) 4.192 23.550 ( 0.000 3.845 1.163) 4.017 23.562 ( 0.000 4.188 -0.141) 4.190 24.212 ( 0.000 -1.787 -1.811) 2.545 24.218 ( 0.000 -2.623 -3.495) 4.370 24.379 ( 0.000 1.726 -0.625) 1.836 24.402 ( 0.000 0.553 -0.456) 0.717 24.457 ( 0.000 2.729 -1.155) 2.963 24.612 ( 0.000 -3.640 -5.147) 6.304 24.635 ( 0.000 -0.096 4.476) 4.477 24.717 ( 0.000 -0.276 0.429) 0.510 24.952 ( 0.000 0.103 0.313) 0.330 24.971 ( 0.000 -2.148 -0.482) 2.202 25.205 ( 0.000 0.711 0.520) 0.881 25.213 ( 0.000 4.333 -2.098) 4.814 25.328 ( 0.000 1.304 1.014) 1.652 25.363 ( 0.000 0.077 0.710) 0.714 25.495 ( 0.000 -0.083 2.537) 2.538 25.523 ( 0.000 2.622 0.860) 2.759 ======================= Grid point 46 (20/36) ======================= q-point: ( 0.25 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 8.640 9.174 3.780) 13.157 1.257 ( 7.553 13.197 7.595) 16.997 1.411 ( -0.778 0.994 2.949) 3.208 1.432 ( 0.957 1.662 5.720) 6.033 1.510 ( 7.001 0.377 3.660) 7.909 1.583 ( -1.595 1.606 0.917) 2.442 1.625 ( 2.036 3.097 1.611) 4.042 1.682 ( -3.845 1.581 -0.490) 4.186 1.711 ( -0.680 -0.247 1.193) 1.395 1.760 ( 0.716 -0.338 -0.299) 0.846 1.818 ( -1.588 1.121 0.752) 2.084 1.906 ( 0.573 2.301 0.159) 2.376 1.925 ( 1.386 -0.868 1.115) 1.979 1.951 ( -0.245 1.799 1.333) 2.253 1.995 ( 3.249 1.992 1.710) 4.177 2.042 ( 1.454 -2.754 3.150) 4.430 2.077 ( 1.551 0.009 2.712) 3.124 2.130 ( 0.388 -1.035 3.599) 3.765 2.166 ( -0.262 0.165 -1.688) 1.716 2.232 ( 1.064 -1.577 -0.372) 1.938 2.264 ( -0.871 -6.514 4.609) 8.027 2.317 ( -0.348 1.433 0.566) 1.580 2.329 ( 4.396 1.662 3.412) 5.808 2.373 ( 3.254 4.948 1.751) 6.176 2.480 ( 2.140 -1.250 -0.436) 2.516 2.566 ( 1.355 4.826 1.782) 5.320 2.652 ( 2.583 0.471 2.304) 3.493 2.674 ( 2.837 8.630 0.114) 9.085 2.767 ( 3.235 2.008 -0.857) 3.903 2.858 ( -2.645 2.306 1.638) 3.872 2.899 ( -3.037 -1.910 2.039) 4.126 2.982 ( -0.610 -1.958 2.766) 3.443 3.013 ( 1.060 -1.661 1.027) 2.221 3.088 ( -2.075 4.113 3.235) 5.629 3.154 ( 0.741 2.169 -0.818) 2.433 3.229 ( -0.448 3.334 0.376) 3.385 3.260 ( -8.486 7.522 2.467) 11.606 3.334 ( 2.958 0.473 -0.279) 3.009 3.390 ( 0.736 1.621 -1.552) 2.362 3.454 ( -4.177 0.738 -3.304) 5.377 3.545 ( 0.343 3.379 -1.271) 3.626 3.597 ( 3.097 2.591 2.374) 4.685 3.663 ( 1.132 5.329 -2.994) 6.216 3.703 ( -0.861 3.927 0.851) 4.109 3.837 ( -3.869 2.154 -1.398) 4.643 3.881 ( -1.014 5.566 -3.699) 6.759 3.924 ( -6.167 1.326 -0.604) 6.337 4.002 ( -4.164 -2.384 -3.424) 5.895 4.048 ( -6.489 -1.716 -2.725) 7.244 4.141 ( -5.873 0.663 0.484) 5.930 4.184 ( -2.837 0.863 -3.804) 4.824 4.283 ( -1.553 2.741 -2.158) 3.819 4.358 ( -4.627 -1.526 -7.044) 8.564 4.428 ( -0.911 -0.720 -5.383) 5.507 4.472 ( 2.030 1.006 -3.911) 4.520 4.559 ( -1.620 0.118 -0.928) 1.871 4.619 ( 3.786 -0.347 -1.496) 4.086 4.698 ( 2.399 1.658 0.962) 3.071 4.740 ( -1.385 2.744 2.292) 3.835 4.863 ( 0.346 -2.889 1.200) 3.147 4.887 ( -1.549 -0.558 -1.544) 2.257 4.928 ( -1.308 -3.033 -1.095) 3.480 4.983 ( 2.537 2.179 -0.632) 3.404 5.040 ( 1.199 -0.398 -1.368) 1.862 5.097 ( 2.417 -1.090 -0.710) 2.745 5.143 ( 1.339 0.129 -2.168) 2.552 5.254 ( -0.488 0.071 1.491) 1.571 5.310 ( 3.277 -6.351 5.234) 8.858 5.392 ( 2.939 2.881 4.451) 6.062 5.559 ( -0.779 -0.192 -1.405) 1.618 5.641 ( 2.176 -0.889 -2.432) 3.382 5.653 ( -0.774 -3.346 3.533) 4.927 5.746 ( -2.384 0.874 -0.365) 2.565 5.798 ( 0.563 -2.746 0.784) 2.910 5.881 ( -0.366 -1.680 3.267) 3.691 5.964 ( 1.788 -4.011 3.826) 5.824 6.074 ( -1.808 -2.199 0.736) 2.941 6.132 ( 0.385 -3.230 2.538) 4.126 6.462 ( 2.713 7.230 -1.047) 7.793 6.563 ( 1.463 5.115 -7.889) 9.515 6.589 ( 0.161 6.541 -2.160) 6.891 6.668 ( 1.750 5.499 -3.868) 6.947 6.802 ( 1.433 6.111 0.631) 6.309 6.921 ( 1.109 9.305 -1.641) 9.514 6.978 ( 3.529 0.619 -7.096) 7.949 7.218 ( 0.754 5.609 -1.012) 5.749 7.273 ( -8.130 3.696 0.464) 8.942 7.466 ( -5.478 3.360 -0.130) 6.427 7.630 ( 4.879 -3.301 3.499) 6.852 7.759 ( 6.170 -1.070 1.810) 6.518 7.821 ( -3.684 -3.941 0.939) 5.476 7.966 ( -0.931 -2.170 -0.793) 2.491 8.079 ( 2.757 -3.966 4.454) 6.570 8.159 ( 2.665 1.293 1.509) 3.325 8.172 ( 2.061 0.730 -0.209) 2.196 8.245 ( -0.861 -0.117 2.716) 2.852 8.286 ( -2.728 -0.820 4.704) 5.499 8.339 ( -0.070 -0.373 3.053) 3.077 8.404 ( -0.341 -7.860 -3.969) 8.812 8.453 ( -0.541 -3.596 2.757) 4.563 8.493 ( -2.863 -4.946 0.603) 5.746 8.532 ( -1.076 -2.503 2.560) 3.739 8.581 ( -1.749 0.039 2.317) 2.903 8.659 ( -1.027 -4.143 3.817) 5.726 8.805 ( 5.231 -3.743 -2.433) 6.877 8.854 ( 0.302 -6.252 -1.976) 6.564 8.892 ( -0.082 -6.182 -2.124) 6.537 8.934 ( 3.252 -2.491 -1.332) 4.307 8.981 ( 3.379 -2.434 -4.168) 5.892 9.048 ( -0.761 -4.572 -3.815) 6.003 9.251 ( -4.299 -1.718 3.633) 5.885 9.309 ( -2.332 -4.046 2.761) 5.425 10.759 ( 1.237 -3.185 2.674) 4.339 10.794 ( 1.555 -3.202 2.192) 4.180 10.970 ( -0.747 2.181 -1.082) 2.547 11.030 ( -0.145 2.233 -1.585) 2.742 11.131 ( -0.016 -1.719 0.548) 1.804 11.245 ( -4.959 -1.967 -1.894) 5.661 11.315 ( -4.771 -4.225 0.230) 6.377 11.386 ( -1.545 -2.937 1.539) 3.658 11.531 ( 1.410 -2.908 0.398) 3.256 11.636 ( 3.183 2.080 4.572) 5.947 11.713 ( 3.929 -2.598 -4.250) 6.345 12.098 ( 4.264 -3.667 9.067) 10.669 12.316 ( -1.264 6.505 -7.648) 10.119 12.452 ( -0.219 2.063 0.370) 2.107 12.495 ( -0.815 3.233 1.149) 3.527 12.596 ( -1.272 3.292 0.094) 3.530 12.651 ( -1.280 3.283 -1.873) 3.991 12.748 ( -0.266 3.894 1.499) 4.181 12.777 ( -0.204 3.229 0.816) 3.337 12.877 ( 3.209 -0.776 -1.679) 3.704 12.970 ( -2.620 0.672 2.247) 3.516 13.039 ( 0.346 -0.069 -0.395) 0.529 13.060 ( -0.641 1.436 -3.329) 3.681 13.175 ( 0.936 -0.572 0.914) 1.428 13.352 ( -0.112 0.130 5.151) 5.154 13.389 ( -2.038 -0.455 2.104) 2.965 13.520 ( 0.875 -1.119 -2.327) 2.726 13.651 ( 0.574 -2.427 1.641) 2.985 13.684 ( 2.759 0.042 -0.642) 2.833 13.793 ( 0.120 -1.364 0.344) 1.412 13.843 ( -1.960 0.366 -1.185) 2.319 13.913 ( -1.849 -0.899 -0.358) 2.087 14.100 ( 1.824 2.094 -4.537) 5.320 14.197 ( 6.186 2.366 -2.983) 7.264 14.451 ( -5.747 4.767 -3.845) 8.398 14.580 ( 0.753 5.144 -1.658) 5.456 14.607 ( -2.103 8.021 -0.958) 8.347 14.753 ( 2.698 2.492 1.604) 4.008 14.846 ( 0.558 0.487 -3.723) 3.796 15.012 ( 0.305 -3.221 -2.384) 4.019 18.916 ( 0.221 5.915 5.542) 8.108 19.057 ( -0.210 9.408 13.004) 16.052 19.409 ( -0.541 -8.669 -5.734) 10.407 19.751 ( -0.381 -9.154 13.518) 16.330 20.281 ( -0.006 7.400 -17.159) 18.687 20.778 ( -0.190 4.723 9.208) 10.350 21.008 ( 1.255 -13.525 -15.552) 20.648 21.224 ( -0.422 -9.433 -4.503) 10.461 21.894 ( 0.745 -0.640 5.275) 5.366 21.929 ( -0.477 -2.090 4.391) 4.887 22.098 ( 1.804 -8.261 -1.389) 8.569 22.186 ( -0.716 -9.346 -1.385) 9.475 22.590 ( -0.274 2.060 0.146) 2.083 22.636 ( 0.508 -2.010 -1.733) 2.702 22.737 ( 0.154 3.616 6.820) 7.721 22.797 ( 1.846 -0.931 4.632) 5.073 22.851 ( 2.678 -3.487 0.044) 4.397 23.053 ( -1.493 -2.131 3.485) 4.349 23.140 ( -8.865 1.666 -0.875) 9.062 23.178 ( -4.738 0.074 2.341) 5.285 23.359 ( -0.579 4.009 -7.075) 8.153 23.500 ( 0.864 3.368 -2.164) 4.095 23.538 ( -0.889 3.587 0.860) 3.794 23.573 ( 0.612 4.116 0.178) 4.165 24.246 ( 3.253 -1.299 -1.384) 3.766 24.274 ( 4.281 -1.700 -2.416) 5.201 24.368 ( -1.157 1.442 -0.635) 1.955 24.392 ( -1.137 0.668 -0.582) 1.442 24.465 ( 0.767 1.830 -1.491) 2.482 24.612 ( -0.050 -2.116 -2.787) 3.499 24.625 ( -0.769 -0.717 1.529) 1.855 24.729 ( 0.876 -0.519 0.157) 1.030 24.987 ( 3.678 -0.085 0.271) 3.689 25.023 ( 4.887 -2.203 -0.808) 5.421 25.160 ( -3.506 1.252 -0.130) 3.725 25.220 ( -0.934 1.706 -1.379) 2.384 25.340 ( 1.269 1.093 1.575) 2.299 25.365 ( 0.598 1.524 0.897) 1.866 25.461 ( -3.117 0.177 1.991) 3.703 25.500 ( -2.383 2.894 0.838) 3.841 ======================= Grid point 47 (21/36) ======================= q-point: (-0.50 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 0.000 0.498 1.423) 1.507 1.379 ( -0.000 9.394 3.173) 9.916 1.379 ( 0.000 2.259 7.828) 8.148 1.445 ( 0.000 5.600 6.083) 8.269 1.534 ( 0.000 -1.131 1.211) 1.657 1.601 ( 0.000 2.182 -1.120) 2.453 1.624 ( -0.000 4.029 3.467) 5.316 1.628 ( 0.000 1.377 -0.197) 1.391 1.713 ( 0.000 2.278 -1.327) 2.636 1.777 ( -0.000 0.631 1.794) 1.902 1.822 ( 0.000 -1.363 3.896) 4.128 1.858 ( 0.000 1.218 -1.157) 1.680 1.949 ( 0.000 1.454 -2.076) 2.534 1.971 ( 0.000 -2.038 1.645) 2.619 2.035 ( 0.000 5.111 6.227) 8.056 2.035 ( -0.000 -2.800 0.881) 2.935 2.121 ( -0.000 0.889 0.067) 0.892 2.122 ( 0.000 -1.633 -0.147) 1.640 2.191 ( -0.000 -2.609 4.157) 4.908 2.213 ( 0.000 -4.347 4.224) 6.061 2.276 ( 0.000 -0.537 1.137) 1.257 2.315 ( 0.000 2.365 3.080) 3.883 2.412 ( 0.000 1.238 4.731) 4.890 2.432 ( -0.000 4.672 -0.580) 4.708 2.521 ( 0.000 5.756 -4.301) 7.185 2.583 ( 0.000 0.783 -3.161) 3.257 2.710 ( -0.000 0.284 -0.500) 0.575 2.726 ( 0.000 3.856 3.676) 5.327 2.757 ( 0.000 -2.822 0.769) 2.924 2.825 ( 0.000 2.715 1.418) 3.063 2.927 ( -0.000 -5.345 7.456) 9.174 2.949 ( 0.000 7.473 0.615) 7.498 2.998 ( 0.000 6.165 5.151) 8.034 3.033 ( 0.000 8.239 5.640) 9.984 3.092 ( 0.000 6.549 1.611) 6.744 3.161 ( 0.000 -0.066 1.109) 1.111 3.274 ( 0.000 4.205 -0.820) 4.285 3.300 ( 0.000 -1.013 0.241) 1.041 3.423 ( 0.000 0.821 -4.465) 4.540 3.445 ( 0.000 0.901 0.292) 0.947 3.526 ( 0.000 5.969 -3.183) 6.765 3.618 ( 0.000 -3.702 -2.985) 4.755 3.701 ( 0.000 7.459 -3.958) 8.444 3.703 ( -0.000 0.781 -0.190) 0.804 3.788 ( 0.000 1.263 0.255) 1.288 3.795 ( -0.000 4.966 -2.095) 5.390 3.927 ( 0.000 2.654 2.564) 3.691 3.953 ( 0.000 -4.105 -7.261) 8.341 3.995 ( 0.000 -4.891 -2.001) 5.285 4.049 ( 0.000 2.772 0.110) 2.774 4.183 ( -0.000 0.794 -0.904) 1.203 4.184 ( 0.000 -0.027 -3.850) 3.850 4.374 ( 0.000 -0.061 -5.176) 5.176 4.416 ( 0.000 1.880 -4.584) 4.954 4.494 ( 0.000 -0.622 -6.319) 6.349 4.527 ( 0.000 -2.107 0.494) 2.164 4.683 ( 0.000 -0.466 3.230) 3.263 4.696 ( 0.000 7.723 0.847) 7.769 4.743 ( 0.000 0.333 -5.412) 5.422 4.859 ( 0.000 -0.767 -0.708) 1.044 4.875 ( 0.000 -2.273 3.651) 4.301 4.902 ( 0.000 -2.099 0.113) 2.103 5.024 ( 0.000 0.601 -4.046) 4.091 5.048 ( 0.000 -0.631 -2.472) 2.551 5.114 ( 0.000 -0.818 -2.928) 3.041 5.160 ( 0.000 0.460 -2.396) 2.440 5.245 ( 0.000 0.813 1.908) 2.074 5.340 ( 0.000 -4.274 6.681) 7.931 5.459 ( 0.000 1.776 4.150) 4.515 5.535 ( 0.000 1.315 1.665) 2.122 5.612 ( 0.000 -4.637 -0.113) 4.639 5.677 ( 0.000 1.419 -1.651) 2.177 5.722 ( 0.000 -1.173 1.941) 2.268 5.826 ( 0.000 -5.277 -2.579) 5.874 5.867 ( -0.000 -2.580 5.091) 5.707 6.014 ( 0.000 -1.014 6.814) 6.889 6.015 ( -0.000 -4.093 -2.625) 4.862 6.143 ( 0.000 -1.642 7.899) 8.068 6.511 ( 0.000 6.007 -13.499) 14.775 6.528 ( 0.000 7.940 -0.692) 7.971 6.627 ( 0.000 5.996 -4.588) 7.550 6.687 ( 0.000 5.410 -2.649) 6.024 6.814 ( 0.000 7.113 -1.071) 7.193 6.954 ( 0.000 9.941 -2.267) 10.196 7.029 ( 0.000 1.173 0.714) 1.373 7.123 ( -0.000 3.004 -2.105) 3.668 7.285 ( 0.000 -1.224 -0.417) 1.293 7.382 ( 0.000 7.693 -0.739) 7.729 7.697 ( 0.000 -7.224 2.845) 7.764 7.750 ( 0.000 -0.936 1.263) 1.572 7.887 ( -0.000 -3.331 2.000) 3.885 7.904 ( 0.000 -0.546 -2.124) 2.193 8.119 ( 0.000 -4.250 2.969) 5.184 8.196 ( 0.000 -2.434 6.582) 7.017 8.199 ( -0.000 1.227 -1.281) 1.774 8.237 ( -0.000 2.084 1.618) 2.639 8.243 ( 0.000 0.201 -0.996) 1.016 8.330 ( 0.000 -1.551 5.154) 5.383 8.397 ( 0.000 -1.133 -2.977) 3.185 8.457 ( 0.000 -7.645 -0.057) 7.645 8.459 ( -0.000 -4.312 1.965) 4.739 8.527 ( -0.000 0.430 5.067) 5.085 8.558 ( 0.000 -1.410 3.510) 3.783 8.648 ( 0.000 -4.944 4.241) 6.513 8.846 ( 0.000 -4.051 -2.169) 4.595 8.867 ( 0.000 -7.947 -2.176) 8.240 8.930 ( -0.000 -7.091 -2.924) 7.670 8.933 ( 0.000 -2.023 -2.530) 3.239 9.005 ( 0.000 -2.551 -3.920) 4.677 9.081 ( 0.000 -3.478 -5.006) 6.095 9.192 ( 0.000 -1.223 4.593) 4.753 9.269 ( 0.000 -4.014 4.091) 5.731 10.766 ( 0.000 -2.984 2.134) 3.668 10.822 ( 0.000 -2.830 3.920) 4.834 10.990 ( 0.000 2.398 -1.970) 3.103 10.996 ( -0.000 -0.506 -2.855) 2.899 11.128 ( 0.000 -2.799 0.139) 2.803 11.197 ( 0.000 4.008 3.311) 5.199 11.269 ( 0.000 -6.514 -3.299) 7.302 11.370 ( 0.000 -1.724 0.909) 1.948 11.547 ( 0.000 -3.187 0.587) 3.241 11.666 ( 0.000 5.047 8.342) 9.750 11.748 ( 0.000 -5.265 -8.651) 10.127 12.145 ( 0.000 -4.470 9.787) 10.759 12.306 ( 0.000 7.508 -8.963) 11.692 12.466 ( 0.000 0.892 0.024) 0.893 12.481 ( -0.000 3.045 1.879) 3.578 12.573 ( 0.000 3.112 0.937) 3.250 12.633 ( 0.000 3.828 -3.540) 5.214 12.741 ( 0.000 5.023 5.532) 7.472 12.783 ( 0.000 1.540 -1.375) 2.064 12.922 ( -0.000 -4.806 -4.990) 6.928 12.930 ( 0.000 4.337 6.169) 7.541 13.040 ( 0.000 0.915 -0.739) 1.176 13.052 ( 0.000 1.284 -3.832) 4.042 13.185 ( 0.000 -0.734 1.064) 1.293 13.351 ( 0.000 -0.535 4.620) 4.651 13.367 ( 0.000 -0.178 2.773) 2.779 13.527 ( 0.000 -1.799 -3.253) 3.717 13.652 ( 0.000 -2.669 0.726) 2.766 13.738 ( 0.000 0.561 1.059) 1.199 13.767 ( 0.000 0.399 0.254) 0.473 13.837 ( 0.000 -1.397 -2.152) 2.566 13.890 ( 0.000 -1.996 1.067) 2.264 14.118 ( 0.000 1.887 -5.062) 5.402 14.317 ( 0.000 4.548 5.728) 7.314 14.336 ( -0.000 3.087 -12.604) 12.976 14.588 ( -0.000 9.030 -0.640) 9.053 14.590 ( 0.000 4.705 -1.356) 4.897 14.771 ( 0.000 3.393 7.102) 7.871 14.858 ( 0.000 -1.941 -9.623) 9.817 15.016 ( 0.000 -2.938 -2.142) 3.636 18.919 ( 0.000 5.840 5.265) 7.863 19.054 ( 0.000 9.440 13.291) 16.302 19.403 ( 0.000 -7.774 -6.431) 10.089 19.747 ( 0.000 -9.379 14.524) 17.289 20.281 ( 0.000 7.435 -17.231) 18.767 20.776 ( 0.000 4.791 9.243) 10.411 21.023 ( 0.000 -14.632 -16.158) 21.799 21.219 ( 0.000 -9.120 -4.029) 9.970 21.904 ( 0.000 -1.931 5.150) 5.500 21.921 ( 0.000 -0.407 4.856) 4.873 22.123 ( -0.000 -10.248 -2.313) 10.505 22.175 ( 0.000 -8.234 -1.099) 8.307 22.587 ( 0.000 2.951 -0.207) 2.958 22.642 ( 0.000 -2.518 -2.418) 3.492 22.738 ( 0.000 2.043 6.843) 7.142 22.823 ( 0.000 -0.089 7.315) 7.315 22.902 ( 0.000 -3.196 -1.128) 3.390 23.003 ( 0.000 0.290 1.235) 1.268 23.046 ( 0.000 1.737 -2.341) 2.915 23.127 ( 0.000 -0.791 4.810) 4.874 23.353 ( 0.000 3.800 -6.626) 7.639 23.514 ( 0.000 3.234 -3.616) 4.851 23.524 ( 0.000 3.463 2.362) 4.192 23.578 ( 0.000 4.107 0.215) 4.112 24.294 ( 0.000 -0.721 -1.007) 1.238 24.317 ( 0.000 0.228 -0.143) 0.269 24.357 ( -0.000 0.449 -1.381) 1.452 24.365 ( 0.000 0.405 -1.170) 1.238 24.474 ( 0.000 0.871 -1.816) 2.014 24.609 ( 0.000 2.553 4.540) 5.209 24.619 ( 0.000 -4.408 -6.089) 7.517 24.738 ( 0.000 -0.540 -0.158) 0.563 25.063 ( -0.000 -1.230 -0.203) 1.246 25.070 ( 0.000 2.610 0.676) 2.696 25.113 ( 0.000 -2.684 -2.276) 3.519 25.190 ( 0.000 -0.616 -0.440) 0.757 25.361 ( 0.000 0.254 2.117) 2.133 25.382 ( 0.000 5.169 2.607) 5.790 25.417 ( -0.000 -1.455 -0.262) 1.478 25.465 ( -0.000 3.731 0.788) 3.813 ======================= Grid point 50 (22/36) ======================= q-point: ( 0.00 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 0.000 4.479 -0.767) 4.545 1.353 ( 0.000 -2.366 0.002) 2.366 1.446 ( 0.000 2.604 4.189) 4.932 1.449 ( 0.000 5.017 7.028) 8.634 1.519 ( 0.000 6.804 7.899) 10.425 1.595 ( 0.000 -1.453 1.671) 2.214 1.625 ( 0.000 -0.586 2.145) 2.223 1.682 ( 0.000 -3.323 -0.596) 3.376 1.745 ( 0.000 1.587 1.811) 2.408 1.787 ( 0.000 -0.087 0.809) 0.814 1.858 ( 0.000 1.238 0.683) 1.413 1.870 ( 0.000 0.203 2.737) 2.745 1.926 ( 0.000 3.017 0.547) 3.066 1.931 ( 0.000 0.653 3.603) 3.662 1.995 ( 0.000 -0.417 0.906) 0.997 2.011 ( 0.000 0.193 0.679) 0.706 2.073 ( 0.000 -0.581 1.335) 1.456 2.118 ( 0.000 -6.323 -0.821) 6.376 2.147 ( 0.000 3.721 6.171) 7.206 2.157 ( 0.000 -1.361 3.696) 3.939 2.219 ( 0.000 0.168 0.890) 0.906 2.235 ( 0.000 -4.601 -5.051) 6.833 2.294 ( 0.000 -0.499 -1.496) 1.577 2.341 ( 0.000 -5.645 0.730) 5.692 2.424 ( 0.000 2.892 0.473) 2.930 2.472 ( 0.000 -3.159 2.739) 4.182 2.721 ( 0.000 -3.119 2.674) 4.108 2.725 ( 0.000 -2.612 1.129) 2.845 2.802 ( 0.000 5.972 3.540) 6.942 2.913 ( 0.000 0.360 -0.216) 0.420 2.919 ( 0.000 1.272 -0.185) 1.285 2.965 ( 0.000 -5.512 3.856) 6.726 3.058 ( 0.000 5.134 8.343) 9.796 3.076 ( 0.000 5.326 9.754) 11.113 3.168 ( 0.000 1.054 -1.683) 1.986 3.233 ( 0.000 -0.606 -1.111) 1.266 3.357 ( 0.000 -8.243 0.230) 8.247 3.371 ( 0.000 0.888 -1.460) 1.709 3.463 ( 0.000 1.483 -0.145) 1.490 3.500 ( 0.000 6.790 -8.437) 10.830 3.624 ( 0.000 3.958 -0.046) 3.959 3.683 ( 0.000 8.498 -4.106) 9.438 3.769 ( 0.000 3.820 -3.403) 5.116 3.843 ( 0.000 2.255 -5.728) 6.156 3.879 ( 0.000 -1.894 -7.503) 7.738 4.011 ( 0.000 -6.720 -7.556) 10.112 4.048 ( 0.000 2.145 -4.964) 5.407 4.063 ( 0.000 6.092 2.801) 6.705 4.151 ( 0.000 6.621 -1.512) 6.791 4.218 ( 0.000 -0.609 -0.121) 0.621 4.307 ( 0.000 5.763 2.961) 6.479 4.376 ( 0.000 1.835 -0.196) 1.846 4.428 ( 0.000 1.087 -2.985) 3.177 4.436 ( 0.000 0.623 -3.163) 3.224 4.534 ( 0.000 4.144 -3.285) 5.288 4.540 ( 0.000 -1.165 -2.892) 3.118 4.596 ( 0.000 0.216 -2.332) 2.342 4.700 ( 0.000 -1.695 0.774) 1.864 4.746 ( 0.000 -0.855 3.114) 3.229 4.746 ( 0.000 -3.383 3.783) 5.075 4.792 ( 0.000 -1.354 4.874) 5.058 4.854 ( 0.000 -5.427 2.336) 5.908 4.970 ( 0.000 -0.721 1.576) 1.733 4.974 ( 0.000 -1.909 -1.515) 2.437 5.077 ( 0.000 -1.745 -1.463) 2.277 5.097 ( 0.000 -3.648 1.860) 4.095 5.252 ( 0.000 7.044 1.925) 7.302 5.312 ( 0.000 1.395 1.302) 1.908 5.454 ( 0.000 4.283 1.267) 4.466 5.535 ( 0.000 -3.745 -1.937) 4.217 5.592 ( 0.000 -0.594 -1.650) 1.753 5.595 ( 0.000 -0.124 -2.408) 2.411 5.748 ( 0.000 -0.371 1.225) 1.280 5.819 ( 0.000 -5.620 1.283) 5.765 5.864 ( 0.000 2.579 -0.836) 2.711 5.888 ( 0.000 2.692 1.077) 2.900 6.015 ( 0.000 -5.161 2.984) 5.962 6.029 ( 0.000 -3.691 2.379) 4.391 6.580 ( 0.000 6.000 -1.261) 6.131 6.603 ( 0.000 3.661 -1.607) 3.999 6.734 ( 0.000 2.052 -8.069) 8.326 6.740 ( 0.000 2.341 -6.696) 7.093 6.855 ( 0.000 1.646 -0.855) 1.855 6.883 ( 0.000 -2.310 -5.093) 5.592 7.166 ( 0.000 11.473 3.077) 11.879 7.321 ( 0.000 -0.468 4.410) 4.435 7.467 ( 0.000 2.740 1.389) 3.072 7.507 ( 0.000 -0.928 -0.928) 1.312 7.582 ( 0.000 0.863 3.953) 4.046 7.622 ( 0.000 -3.491 5.634) 6.628 7.822 ( 0.000 0.825 -5.254) 5.319 7.887 ( 0.000 -3.381 1.581) 3.733 7.983 ( 0.000 0.826 1.723) 1.911 8.129 ( 0.000 -10.057 -6.450) 11.947 8.209 ( 0.000 3.048 -0.069) 3.049 8.216 ( 0.000 1.023 -0.697) 1.238 8.240 ( 0.000 -0.373 1.598) 1.641 8.323 ( 0.000 -1.407 0.060) 1.408 8.346 ( 0.000 -6.077 2.819) 6.699 8.353 ( 0.000 2.999 5.043) 5.867 8.413 ( 0.000 -3.841 1.535) 4.136 8.454 ( 0.000 -5.723 2.028) 6.071 8.579 ( 0.000 1.896 0.806) 2.060 8.653 ( 0.000 -1.353 -1.595) 2.092 8.693 ( 0.000 -2.321 2.128) 3.150 8.763 ( 0.000 -3.181 -1.177) 3.392 8.808 ( 0.000 3.405 -1.935) 3.917 8.897 ( 0.000 -1.750 -2.722) 3.236 8.911 ( 0.000 0.595 -1.051) 1.208 8.958 ( 0.000 -5.048 -3.718) 6.270 9.270 ( 0.000 -0.902 3.746) 3.853 9.273 ( 0.000 -1.207 2.815) 3.063 10.704 ( 0.000 -0.376 1.604) 1.647 10.722 ( 0.000 -2.009 1.303) 2.395 10.997 ( 0.000 -0.582 -3.663) 3.709 11.015 ( 0.000 -2.578 -3.884) 4.662 11.154 ( 0.000 3.637 0.666) 3.698 11.207 ( 0.000 -2.590 1.758) 3.130 11.354 ( 0.000 1.108 -2.369) 2.615 11.426 ( 0.000 -4.559 -6.600) 8.021 11.430 ( 0.000 1.265 2.708) 2.989 11.478 ( 0.000 -3.237 0.694) 3.311 11.813 ( 0.000 7.764 9.984) 12.648 11.956 ( 0.000 -5.725 10.784) 12.209 12.462 ( 0.000 5.447 -7.505) 9.274 12.500 ( 0.000 1.092 -0.885) 1.405 12.561 ( 0.000 2.332 -0.579) 2.403 12.629 ( 0.000 -2.419 -4.195) 4.843 12.719 ( 0.000 1.881 -0.798) 2.043 12.744 ( 0.000 -0.875 -5.320) 5.392 12.860 ( 0.000 2.208 2.880) 3.629 12.878 ( 0.000 1.344 1.880) 2.311 13.003 ( 0.000 0.101 4.529) 4.530 13.012 ( 0.000 -0.280 1.860) 1.881 13.101 ( 0.000 1.680 -1.113) 2.015 13.141 ( 0.000 -1.776 1.371) 2.244 13.378 ( 0.000 1.340 3.938) 4.160 13.401 ( 0.000 -0.911 2.630) 2.784 13.524 ( 0.000 2.111 -0.626) 2.202 13.588 ( 0.000 -3.707 -1.134) 3.877 13.665 ( 0.000 2.316 2.324) 3.282 13.725 ( 0.000 -3.166 1.559) 3.529 13.915 ( 0.000 1.295 -1.275) 1.817 13.930 ( 0.000 -0.302 -1.547) 1.576 14.119 ( 0.000 1.618 -5.023) 5.277 14.139 ( 0.000 -0.267 -4.165) 4.174 14.600 ( 0.000 2.770 -3.354) 4.350 14.626 ( 0.000 0.572 -2.711) 2.771 14.767 ( 0.000 3.997 0.681) 4.055 14.786 ( 0.000 4.274 -4.430) 6.156 14.851 ( 0.000 -0.279 4.861) 4.869 14.920 ( 0.000 -4.825 0.121) 4.827 19.057 ( 0.000 7.574 2.454) 7.961 19.226 ( 0.000 -8.539 -1.079) 8.607 19.280 ( 0.000 11.463 14.154) 18.213 19.528 ( 0.000 -11.855 14.712) 18.894 20.479 ( 0.000 10.820 -18.705) 21.609 20.725 ( 0.000 -12.576 -17.122) 21.244 20.886 ( 0.000 5.804 3.575) 6.816 21.035 ( 0.000 -8.450 -0.821) 8.489 21.886 ( 0.000 0.142 1.617) 1.623 21.896 ( 0.000 -0.957 0.605) 1.132 21.995 ( 0.000 -0.961 0.342) 1.020 22.036 ( 0.000 -4.864 0.429) 4.883 22.603 ( 0.000 0.393 -1.288) 1.347 22.613 ( 0.000 -0.579 -1.849) 1.937 22.735 ( 0.000 -0.934 5.229) 5.312 22.744 ( 0.000 -1.781 4.754) 5.077 22.889 ( 0.000 5.953 5.848) 8.345 22.996 ( 0.000 -4.138 5.650) 7.003 23.235 ( 0.000 0.121 0.856) 0.864 23.240 ( 0.000 -0.355 0.080) 0.364 23.464 ( 0.000 4.051 -6.984) 8.074 23.518 ( 0.000 -0.783 -4.523) 4.591 23.610 ( 0.000 1.721 0.457) 1.780 23.617 ( 0.000 1.086 -0.173) 1.100 24.175 ( 0.000 -1.038 -3.955) 4.089 24.178 ( 0.000 -1.157 -3.406) 3.598 24.408 ( 0.000 0.900 -0.945) 1.305 24.413 ( 0.000 0.332 -0.691) 0.767 24.496 ( 0.000 1.584 -2.226) 2.733 24.540 ( 0.000 -2.838 -3.919) 4.839 24.662 ( 0.000 1.948 4.392) 4.804 24.700 ( 0.000 -1.448 2.750) 3.107 24.946 ( 0.000 -0.428 -0.139) 0.450 24.946 ( 0.000 -0.365 -0.075) 0.373 25.209 ( 0.000 0.634 2.246) 2.334 25.241 ( 0.000 -1.787 0.381) 1.828 25.363 ( 0.000 1.262 -2.139) 2.483 25.367 ( 0.000 1.296 -2.292) 2.633 25.532 ( 0.000 2.044 3.170) 3.772 25.554 ( 0.000 0.164 2.008) 2.015 ======================= Grid point 51 (23/36) ======================= q-point: ( 0.25 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( -0.269 1.669 -1.898) 2.542 1.364 ( 0.337 -1.306 2.243) 2.617 1.428 ( 0.569 1.068 2.061) 2.390 1.485 ( -0.790 1.183 1.753) 2.258 1.569 ( 1.826 3.472 3.518) 5.270 1.619 ( 2.186 -0.073 0.819) 2.336 1.640 ( 2.987 1.248 1.488) 3.563 1.725 ( 2.364 1.259 3.307) 4.255 1.751 ( 3.065 -0.421 2.081) 3.728 1.772 ( -0.511 2.207 1.165) 2.547 1.851 ( -0.123 1.600 3.108) 3.498 1.885 ( -0.168 0.872 4.586) 4.671 1.913 ( -0.753 0.166 0.108) 0.779 1.957 ( -1.324 -1.235 -0.655) 1.925 1.992 ( 0.961 1.780 0.464) 2.076 2.053 ( 4.323 -0.295 1.524) 4.594 2.083 ( 1.380 -1.917 2.582) 3.500 2.119 ( 2.306 -1.071 3.059) 3.978 2.147 ( -0.607 0.996 4.311) 4.466 2.179 ( 3.631 0.539 1.626) 4.015 2.222 ( 1.056 1.168 3.663) 3.987 2.257 ( 2.547 -4.089 1.060) 4.933 2.340 ( 6.173 -0.871 3.133) 6.977 2.409 ( 3.966 -3.546 2.373) 5.825 2.459 ( 3.443 1.103 -1.677) 3.985 2.497 ( 0.286 -1.566 9.158) 9.296 2.680 ( -1.582 -3.988 1.438) 4.525 2.698 ( -0.057 -0.708 -2.456) 2.557 2.791 ( -3.305 -2.861 2.522) 5.046 2.865 ( -4.551 1.403 -2.834) 5.541 2.908 ( -3.313 -1.421 2.223) 4.235 2.992 ( 3.007 4.035 1.748) 5.328 3.037 ( 4.284 1.492 0.518) 4.566 3.159 ( 3.422 1.525 0.334) 3.762 3.234 ( 1.407 0.433 -1.977) 2.465 3.256 ( 0.666 3.542 -0.718) 3.675 3.329 ( 3.980 4.320 0.118) 5.875 3.366 ( 0.637 -2.330 -0.905) 2.580 3.471 ( 1.349 2.137 -1.494) 2.936 3.530 ( -4.407 0.574 3.337) 5.558 3.549 ( -7.337 1.946 -3.495) 8.356 3.624 ( -2.082 2.698 -3.250) 4.709 3.735 ( -3.589 1.258 -2.973) 4.827 3.813 ( -3.271 2.855 -4.721) 6.413 3.870 ( -2.633 1.153 -3.165) 4.275 3.937 ( -5.203 -0.418 -4.390) 6.820 3.957 ( -7.663 -0.008 -0.254) 7.667 4.083 ( -2.295 7.726 -1.445) 8.188 4.113 ( -3.436 3.898 -2.297) 5.681 4.176 ( -0.255 -0.881 -1.936) 2.142 4.259 ( -1.992 8.071 1.032) 8.377 4.358 ( -6.987 5.314 -4.571) 9.897 4.389 ( -0.196 2.546 -4.002) 4.747 4.424 ( -2.492 0.473 -1.826) 3.125 4.475 ( 1.135 -1.521 0.310) 1.923 4.515 ( -1.551 -3.770 -0.541) 4.112 4.590 ( 1.089 0.364 -1.901) 2.221 4.662 ( -1.284 -3.540 3.707) 5.284 4.747 ( -1.663 -1.696 5.011) 5.546 4.772 ( -0.240 -6.652 0.157) 6.658 4.848 ( 3.200 0.323 1.714) 3.645 4.915 ( 4.485 1.198 0.276) 4.651 4.983 ( 1.429 -1.561 -2.322) 3.142 4.998 ( 1.706 -2.518 -1.898) 3.585 5.071 ( -0.046 -1.965 0.948) 2.182 5.161 ( 4.409 -0.735 -1.134) 4.612 5.256 ( 1.032 5.078 4.237) 6.693 5.313 ( -0.084 1.148 1.032) 1.546 5.466 ( 1.635 2.687 1.415) 3.449 5.533 ( -0.417 -1.337 -1.803) 2.283 5.585 ( -0.725 -2.027 2.481) 3.285 5.638 ( 3.476 -0.285 -4.155) 5.425 5.739 ( -0.844 -1.722 -0.681) 2.035 5.795 ( -2.535 1.048 0.223) 2.752 5.836 ( -1.064 0.182 1.475) 1.828 5.925 ( 1.448 -1.172 0.889) 2.064 5.996 ( -0.575 -2.831 2.659) 3.927 6.065 ( 3.197 -2.865 7.468) 8.614 6.611 ( 2.116 5.858 -5.015) 7.997 6.660 ( 0.473 2.371 -9.564) 9.865 6.693 ( 2.812 3.285 -5.795) 7.231 6.765 ( 0.694 3.151 -4.286) 5.365 6.874 ( 1.905 0.376 -1.286) 2.329 6.938 ( 6.000 -1.654 -3.473) 7.127 7.141 ( -1.681 8.379 3.731) 9.324 7.313 ( -4.651 1.266 0.587) 4.856 7.329 ( -9.245 3.331 3.856) 10.557 7.457 ( -3.681 -6.593 9.356) 12.023 7.609 ( 4.850 3.435 -3.705) 7.004 7.711 ( 2.178 -2.778 1.122) 3.704 7.797 ( 2.814 2.320 -2.460) 4.399 7.923 ( -3.542 -1.000 -2.930) 4.704 8.009 ( 5.352 -1.446 4.194) 6.952 8.133 ( 0.277 -7.977 -2.247) 8.292 8.180 ( -2.651 -2.303 2.555) 4.343 8.221 ( 0.633 1.030 -0.474) 1.298 8.244 ( 1.048 -0.347 -0.449) 1.192 8.285 ( -3.108 -4.043 0.805) 5.163 8.336 ( -1.232 -1.265 3.619) 4.027 8.375 ( 0.211 0.293 3.883) 3.900 8.425 ( 3.104 0.430 1.770) 3.599 8.495 ( 3.453 -2.392 0.125) 4.202 8.587 ( 0.242 1.242 -0.059) 1.267 8.654 ( -3.174 0.602 2.242) 3.932 8.684 ( 2.191 -2.940 -1.063) 3.817 8.759 ( -0.781 -5.116 -0.589) 5.209 8.806 ( 0.396 1.255 -2.164) 2.533 8.891 ( -1.041 -3.746 -2.119) 4.428 8.949 ( 2.897 -0.520 -3.392) 4.491 8.977 ( 3.064 -1.648 -2.539) 4.307 9.224 ( -4.051 -0.722 3.245) 5.240 9.245 ( -3.245 -1.758 3.318) 4.963 10.714 ( 0.804 -1.113 1.932) 2.371 10.748 ( 2.537 -1.093 2.460) 3.699 10.983 ( -0.962 -1.059 -3.203) 3.508 11.019 ( 0.067 -1.117 -3.944) 4.100 11.126 ( -2.705 1.227 -1.462) 3.311 11.178 ( -2.976 -2.639 -2.125) 4.509 11.304 ( -3.019 1.189 1.624) 3.628 11.338 ( -2.110 -1.392 2.645) 3.659 11.500 ( 2.415 -0.245 -1.202) 2.709 11.588 ( 6.858 -3.042 -5.659) 9.397 11.812 ( 0.070 6.830 10.615) 12.623 11.997 ( 3.358 -5.229 11.015) 12.647 12.447 ( -1.171 4.216 -6.371) 7.729 12.490 ( -0.406 1.459 -2.073) 2.567 12.551 ( -1.056 2.381 -0.549) 2.662 12.631 ( -0.136 -0.508 -2.275) 2.335 12.711 ( -0.693 2.251 -2.400) 3.363 12.756 ( 0.962 -2.227 -6.211) 6.668 12.850 ( -0.979 2.794 3.619) 4.675 12.868 ( -0.797 0.412 1.875) 2.078 13.001 ( 0.087 1.265 4.903) 5.064 13.024 ( 0.945 -0.683 2.481) 2.741 13.091 ( -0.985 1.432 -1.713) 2.440 13.143 ( 0.121 -2.013 1.589) 2.568 13.372 ( -0.473 0.796 3.202) 3.333 13.387 ( -1.081 0.327 2.905) 3.117 13.510 ( -1.004 0.146 -1.791) 2.058 13.593 ( 0.322 -2.271 1.015) 2.508 13.702 ( 3.393 1.403 1.234) 3.873 13.751 ( 2.566 -2.147 0.912) 3.467 13.860 ( -4.176 0.707 -1.461) 4.481 13.899 ( -2.987 -0.441 0.120) 3.022 14.132 ( 1.503 0.818 -5.596) 5.852 14.232 ( 7.601 0.910 -4.378) 8.818 14.516 ( -6.441 1.547 -2.669) 7.141 14.665 ( 1.637 2.424 -3.236) 4.362 14.752 ( -0.884 4.740 0.511) 4.849 14.802 ( 1.183 2.020 -3.524) 4.231 14.842 ( -0.832 0.224 3.351) 3.460 14.926 ( 0.522 -4.737 0.960) 4.862 19.059 ( 0.122 7.424 2.210) 7.747 19.231 ( 0.429 -8.157 -1.446) 8.296 19.277 ( -0.287 11.307 14.361) 18.280 19.523 ( -0.436 -11.746 15.194) 19.210 20.479 ( -0.026 10.705 -18.748) 21.589 20.729 ( 0.376 -12.601 -17.486) 21.557 20.883 ( -0.234 5.671 3.770) 6.814 21.034 ( -0.066 -8.255 -0.665) 8.282 21.877 ( -0.295 -0.679 1.636) 1.796 21.913 ( 0.970 0.015 1.936) 2.165 21.980 ( -1.074 -2.927 -0.679) 3.191 22.050 ( 1.038 -3.268 0.485) 3.463 22.599 ( -0.147 -0.479 -1.317) 1.409 22.626 ( 1.004 0.487 -2.047) 2.332 22.731 ( -0.109 -0.903 6.134) 6.201 22.775 ( 3.128 -1.530 3.905) 5.232 22.893 ( -0.131 4.359 5.753) 7.219 22.998 ( 0.473 -2.954 4.823) 5.675 23.162 ( -6.354 0.523 -0.734) 6.417 23.175 ( -5.797 -0.171 0.910) 5.870 23.442 ( -1.297 3.047 -6.245) 7.069 23.534 ( 1.032 0.071 -4.760) 4.871 23.589 ( -1.278 1.246 0.833) 1.970 23.631 ( 0.642 1.396 -0.006) 1.536 24.219 ( 4.369 -0.939 -3.125) 5.453 24.245 ( 5.292 -0.779 -2.530) 5.917 24.391 ( -1.871 0.701 -0.956) 2.215 24.400 ( -1.573 0.092 -0.926) 1.827 24.500 ( 0.312 1.618 -2.533) 3.022 24.542 ( 0.190 -2.694 -4.145) 4.947 24.656 ( -0.363 1.609 4.214) 4.526 24.711 ( 0.864 -1.107 2.648) 2.997 24.978 ( 3.672 -0.333 -0.306) 3.700 24.992 ( 4.330 -0.777 -0.384) 4.416 25.172 ( -3.718 0.706 1.412) 4.039 25.208 ( -3.449 -2.054 0.813) 4.096 25.369 ( 0.784 1.046 -1.136) 1.731 25.386 ( 1.774 1.153 -2.292) 3.120 25.503 ( -2.629 1.743 2.758) 4.190 25.546 ( -0.913 1.192 2.015) 2.513 ======================= Grid point 52 (24/36) ======================= q-point: (-0.50 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 0.000 -0.092 -3.770) 3.771 1.357 ( 0.000 -1.683 3.807) 4.163 1.440 ( 0.000 -0.598 -1.769) 1.867 1.468 ( 0.000 -0.264 2.298) 2.313 1.577 ( 0.000 2.385 3.366) 4.125 1.638 ( 0.000 -0.544 -1.952) 2.026 1.671 ( 0.000 4.621 -0.001) 4.621 1.737 ( 0.000 1.475 3.353) 3.663 1.779 ( 0.000 -0.759 2.211) 2.338 1.820 ( 0.000 -0.564 -1.071) 1.211 1.850 ( 0.000 6.139 1.400) 6.297 1.850 ( -0.000 -0.797 0.416) 0.899 1.906 ( 0.000 -0.039 7.371) 7.371 1.940 ( 0.000 -1.816 0.065) 1.817 2.009 ( 0.000 2.333 0.905) 2.502 2.064 ( 0.000 -3.505 2.389) 4.242 2.114 ( -0.000 -1.430 3.766) 4.029 2.127 ( 0.000 2.690 2.206) 3.478 2.187 ( -0.000 0.812 6.948) 6.995 2.215 ( -0.000 2.225 7.479) 7.803 2.246 ( 0.000 1.260 1.074) 1.655 2.334 ( 0.000 3.549 7.660) 8.443 2.385 ( 0.000 -4.918 6.613) 8.241 2.473 ( 0.000 0.738 2.173) 2.295 2.514 ( -0.000 -3.105 1.245) 3.345 2.537 ( -0.000 -5.963 12.527) 13.874 2.667 ( 0.000 -3.858 -0.944) 3.972 2.674 ( 0.000 -4.962 -0.235) 4.968 2.724 ( 0.000 -2.201 0.022) 2.201 2.831 ( 0.000 3.451 -3.141) 4.666 2.862 ( -0.000 3.923 -12.026) 12.649 3.014 ( 0.000 -0.031 -3.693) 3.693 3.098 ( 0.000 0.973 1.196) 1.542 3.237 ( -0.000 3.469 2.047) 4.028 3.240 ( 0.000 3.169 1.115) 3.360 3.287 ( -0.000 3.804 -0.735) 3.874 3.318 ( 0.000 0.560 -3.482) 3.527 3.383 ( 0.000 -1.854 -5.245) 5.563 3.385 ( -0.000 7.587 -2.682) 8.047 3.471 ( 0.000 -2.905 -1.909) 3.476 3.535 ( 0.000 3.262 -0.218) 3.270 3.631 ( 0.000 3.063 0.773) 3.159 3.710 ( -0.000 -3.974 -1.062) 4.114 3.730 ( 0.000 1.252 1.139) 1.693 3.745 ( 0.000 -3.369 0.222) 3.376 3.874 ( 0.000 2.689 1.313) 2.993 3.921 ( 0.000 0.143 -4.106) 4.109 4.054 ( 0.000 5.787 -3.011) 6.524 4.143 ( -0.000 4.333 -5.431) 6.948 4.177 ( 0.000 13.310 1.422) 13.386 4.196 ( 0.000 -0.287 -5.346) 5.354 4.267 ( 0.000 8.081 0.031) 8.081 4.414 ( 0.000 -1.501 -4.711) 4.944 4.423 ( 0.000 2.741 -1.530) 3.139 4.471 ( 0.000 -1.261 0.848) 1.520 4.487 ( 0.000 -3.286 -4.737) 5.765 4.623 ( 0.000 -3.086 6.074) 6.813 4.661 ( 0.000 -4.289 2.369) 4.899 4.717 ( 0.000 -3.212 4.538) 5.560 4.752 ( 0.000 -5.216 -0.953) 5.302 4.890 ( 0.000 0.701 0.361) 0.789 4.949 ( 0.000 2.938 -2.106) 3.615 4.996 ( 0.000 -3.354 -1.762) 3.788 5.022 ( 0.000 -0.089 -5.961) 5.962 5.073 ( 0.000 -2.360 2.476) 3.420 5.200 ( 0.000 1.312 -3.757) 3.979 5.270 ( 0.000 3.454 3.993) 5.280 5.320 ( 0.000 0.824 3.399) 3.497 5.512 ( -0.000 2.292 4.262) 4.840 5.516 ( 0.000 -2.287 -3.594) 4.260 5.556 ( -0.000 -2.123 4.068) 4.588 5.695 ( -0.000 -0.080 -1.171) 1.174 5.723 ( 0.000 -0.238 -1.954) 1.969 5.757 ( 0.000 0.828 -5.099) 5.166 5.828 ( -0.000 -0.593 5.097) 5.131 5.931 ( 0.000 -3.492 -1.094) 3.659 5.996 ( 0.000 -0.420 3.731) 3.754 6.109 ( 0.000 -1.298 14.225) 14.284 6.600 ( 0.000 2.209 -22.708) 22.815 6.668 ( 0.000 4.266 -4.066) 5.893 6.757 ( 0.000 5.306 -2.529) 5.878 6.780 ( 0.000 2.770 -2.911) 4.018 6.891 ( 0.000 0.244 -2.772) 2.782 7.083 ( -0.000 3.639 4.859) 6.071 7.092 ( 0.000 1.791 -7.774) 7.978 7.207 ( -0.000 6.113 8.873) 10.775 7.210 ( 0.000 -4.814 1.001) 4.917 7.441 ( 0.000 -5.550 11.633) 12.889 7.651 ( 0.000 6.582 -8.286) 10.582 7.761 ( 0.000 1.419 1.672) 2.193 7.815 ( 0.000 -3.343 -3.404) 4.771 7.881 ( 0.000 -1.504 -2.706) 3.095 8.059 ( 0.000 -0.457 2.834) 2.871 8.128 ( 0.000 -1.618 5.954) 6.170 8.166 ( 0.000 -10.068 1.615) 10.197 8.230 ( 0.000 1.063 -0.915) 1.403 8.243 ( 0.000 -2.854 1.175) 3.086 8.265 ( 0.000 -1.238 -1.044) 1.619 8.316 ( 0.000 -2.370 2.319) 3.316 8.367 ( 0.000 0.051 5.275) 5.275 8.479 ( 0.000 3.443 -1.264) 3.668 8.556 ( -0.000 2.895 0.583) 2.953 8.560 ( 0.000 0.365 -0.187) 0.410 8.611 ( 0.000 0.520 4.228) 4.260 8.713 ( -0.000 -5.819 -1.659) 6.051 8.744 ( 0.000 -3.746 -0.732) 3.817 8.818 ( 0.000 -3.303 -3.375) 4.722 8.870 ( 0.000 -2.787 -0.701) 2.873 8.990 ( 0.000 -0.077 -4.612) 4.613 9.029 ( 0.000 -1.104 -3.852) 4.007 9.166 ( 0.000 -0.860 4.155) 4.244 9.197 ( 0.000 -2.148 4.173) 4.693 10.723 ( 0.000 -1.004 2.412) 2.613 10.782 ( 0.000 -0.965 4.201) 4.310 10.972 ( 0.000 -2.171 -3.677) 4.270 11.022 ( 0.000 0.721 -2.537) 2.637 11.079 ( -0.000 1.120 -4.807) 4.936 11.152 ( 0.000 -4.744 -4.737) 6.705 11.275 ( 0.000 2.733 4.674) 5.415 11.323 ( 0.000 -2.040 3.965) 4.459 11.524 ( 0.000 0.566 -2.255) 2.325 11.656 ( 0.000 -3.128 -7.948) 8.542 11.814 ( 0.000 6.845 12.130) 13.928 12.034 ( 0.000 -5.270 10.892) 12.100 12.434 ( 0.000 2.977 -5.323) 6.099 12.502 ( 0.000 2.604 -5.450) 6.040 12.526 ( 0.000 1.140 2.103) 2.392 12.628 ( 0.000 1.596 -0.470) 1.664 12.702 ( 0.000 2.516 -4.111) 4.820 12.766 ( 0.000 -3.387 -7.419) 8.156 12.837 ( 0.000 3.336 4.700) 5.763 12.861 ( 0.000 -0.233 1.773) 1.788 13.003 ( 0.000 1.293 5.572) 5.720 13.038 ( 0.000 0.378 4.305) 4.322 13.076 ( 0.000 0.626 -3.768) 3.819 13.144 ( 0.000 -2.210 1.816) 2.861 13.367 ( 0.000 0.035 2.161) 2.161 13.376 ( 0.000 1.567 3.490) 3.826 13.499 ( 0.000 -0.737 -2.371) 2.483 13.596 ( 0.000 -1.985 1.903) 2.750 13.759 ( 0.000 0.825 0.278) 0.870 13.781 ( 0.000 0.769 -0.048) 0.771 13.809 ( 0.000 -1.155 -1.080) 1.581 13.855 ( 0.000 -1.092 1.938) 2.224 14.148 ( 0.000 0.827 -6.301) 6.355 14.373 ( 0.000 0.770 -13.919) 13.940 14.387 ( -0.000 1.871 7.110) 7.352 14.680 ( 0.000 3.034 -3.294) 4.479 14.744 ( 0.000 4.760 1.110) 4.887 14.820 ( 0.000 -1.526 -5.951) 6.143 14.828 ( 0.000 2.873 4.718) 5.524 14.932 ( 0.000 -4.690 1.510) 4.927 19.060 ( 0.000 7.273 1.957) 7.532 19.236 ( 0.000 -7.865 -2.042) 8.125 19.274 ( 0.000 11.242 14.773) 18.564 19.517 ( 0.000 -11.641 15.708) 19.551 20.479 ( 0.000 10.592 -18.791) 21.571 20.734 ( 0.000 -12.644 -17.900) 21.916 20.881 ( 0.000 5.551 4.016) 6.852 21.033 ( 0.000 -8.058 -0.508) 8.074 21.876 ( 0.000 -0.732 2.472) 2.578 21.922 ( 0.000 0.295 2.493) 2.510 21.968 ( 0.000 -4.065 -1.616) 4.374 22.061 ( 0.000 -2.582 0.436) 2.619 22.598 ( 0.000 -0.737 -1.229) 1.433 22.637 ( 0.000 0.867 -2.470) 2.618 22.730 ( 0.000 -0.738 6.591) 6.632 22.847 ( 0.000 0.828 8.689) 8.729 22.855 ( -0.000 -1.208 -0.124) 1.215 23.021 ( 0.000 0.899 5.481) 5.555 23.075 ( 0.000 0.794 -2.344) 2.475 23.107 ( 0.000 -0.846 1.260) 1.518 23.430 ( 0.000 2.721 -5.647) 6.269 23.546 ( 0.000 0.158 -6.040) 6.042 23.574 ( 0.000 1.230 2.346) 2.649 23.637 ( 0.000 1.414 -0.018) 1.414 24.278 ( -0.000 -0.601 -2.197) 2.278 24.321 ( -0.000 0.135 -0.246) 0.281 24.351 ( 0.000 -0.499 -2.440) 2.490 24.370 ( 0.000 0.110 -1.339) 1.343 24.504 ( 0.000 1.656 -2.740) 3.202 24.545 ( 0.000 -2.540 -4.382) 5.065 24.653 ( 0.000 1.494 4.142) 4.404 24.720 ( 0.000 -0.960 2.475) 2.655 25.045 ( -0.000 -0.209 -1.109) 1.128 25.064 ( -0.000 -1.609 -1.794) 2.409 25.103 ( 0.000 0.886 1.258) 1.538 25.149 ( 0.000 -2.033 2.431) 3.170 25.380 ( 0.000 0.857 -0.399) 0.945 25.415 ( 0.000 0.408 -2.908) 2.936 25.465 ( 0.000 2.175 3.234) 3.898 25.534 ( 0.000 2.022 1.834) 2.730 ======================= Grid point 70 (25/36) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 0.000 0.000 23.346) 23.346 0.955 ( 0.000 0.000 23.463) 23.463 1.269 ( 0.000 0.000 -10.450) 10.450 1.317 ( 0.000 0.000 -14.543) 14.543 1.467 ( 0.000 0.000 2.477) 2.477 1.520 ( 0.000 0.000 -4.062) 4.062 1.521 ( 0.000 0.000 10.902) 10.902 1.585 ( 0.000 0.000 9.655) 9.655 1.640 ( 0.000 0.000 -3.014) 3.014 1.705 ( 0.000 0.000 -5.189) 5.189 1.710 ( 0.000 0.000 6.488) 6.488 1.794 ( 0.000 0.000 0.023) 0.023 1.924 ( 0.000 0.000 1.540) 1.540 1.954 ( 0.000 0.000 4.140) 4.140 1.995 ( 0.000 0.000 -1.135) 1.135 1.996 ( 0.000 0.000 -0.772) 0.772 2.032 ( 0.000 0.000 -10.299) 10.299 2.043 ( 0.000 0.000 -5.379) 5.379 2.136 ( 0.000 0.000 0.446) 0.446 2.156 ( 0.000 0.000 -1.500) 1.500 2.200 ( 0.000 0.000 2.962) 2.962 2.222 ( 0.000 0.000 0.207) 0.207 2.365 ( 0.000 0.000 0.476) 0.476 2.366 ( 0.000 0.000 -0.102) 0.102 2.377 ( 0.000 0.000 5.678) 5.678 2.494 ( 0.000 0.000 -5.771) 5.771 2.658 ( 0.000 0.000 25.285) 25.285 2.662 ( 0.000 0.000 9.404) 9.404 2.821 ( 0.000 0.000 -4.784) 4.784 2.822 ( 0.000 0.000 5.543) 5.543 2.887 ( 0.000 0.000 -4.454) 4.454 3.026 ( 0.000 0.000 3.615) 3.615 3.121 ( 0.000 0.000 -6.725) 6.725 3.154 ( 0.000 0.000 0.582) 0.582 3.156 ( 0.000 0.000 -7.487) 7.487 3.250 ( 0.000 0.000 -21.924) 21.924 3.284 ( 0.000 0.000 9.080) 9.080 3.302 ( 0.000 0.000 15.491) 15.491 3.493 ( 0.000 0.000 2.966) 2.966 3.503 ( 0.000 0.000 3.669) 3.669 3.522 ( 0.000 0.000 -7.996) 7.996 3.539 ( 0.000 0.000 -0.666) 0.666 3.660 ( 0.000 0.000 5.411) 5.411 3.661 ( 0.000 0.000 -2.416) 2.416 3.673 ( 0.000 0.000 2.362) 2.362 3.767 ( 0.000 0.000 -5.545) 5.545 3.815 ( 0.000 0.000 0.156) 0.156 3.884 ( 0.000 0.000 -4.055) 4.055 4.059 ( 0.000 0.000 -4.456) 4.456 4.096 ( 0.000 0.000 6.673) 6.673 4.124 ( 0.000 0.000 -10.496) 10.496 4.243 ( 0.000 0.000 -8.192) 8.192 4.371 ( 0.000 0.000 3.099) 3.099 4.435 ( 0.000 0.000 -3.795) 3.795 4.496 ( 0.000 0.000 -1.604) 1.604 4.507 ( 0.000 0.000 -2.904) 2.904 4.595 ( 0.000 0.000 4.487) 4.487 4.626 ( 0.000 0.000 3.036) 3.036 4.665 ( 0.000 0.000 -1.344) 1.344 4.680 ( 0.000 0.000 -4.545) 4.545 4.908 ( 0.000 0.000 1.204) 1.204 4.926 ( 0.000 0.000 -0.503) 0.503 5.005 ( 0.000 0.000 2.235) 2.235 5.081 ( 0.000 0.000 -5.897) 5.897 5.198 ( 0.000 0.000 5.339) 5.339 5.250 ( 0.000 0.000 -0.725) 0.725 5.388 ( 0.000 0.000 5.470) 5.470 5.427 ( 0.000 0.000 8.103) 8.103 5.478 ( 0.000 0.000 -4.231) 4.231 5.595 ( 0.000 0.000 -9.287) 9.287 5.601 ( 0.000 0.000 1.875) 1.875 5.630 ( 0.000 0.000 -1.794) 1.794 5.829 ( 0.000 0.000 7.209) 7.209 5.855 ( 0.000 0.000 4.280) 4.280 5.914 ( 0.000 0.000 -2.791) 2.791 5.943 ( 0.000 0.000 -4.401) 4.401 6.183 ( 0.000 0.000 1.325) 1.325 6.200 ( 0.000 0.000 -0.290) 0.290 6.213 ( 0.000 0.000 -1.339) 1.339 6.226 ( 0.000 0.000 -3.815) 3.815 6.450 ( 0.000 0.000 4.285) 4.285 6.548 ( 0.000 0.000 -6.787) 6.787 6.649 ( 0.000 0.000 2.040) 2.040 6.672 ( 0.000 0.000 -0.639) 0.639 6.853 ( 0.000 0.000 3.589) 3.589 6.945 ( 0.000 0.000 -6.061) 6.061 7.244 ( 0.000 0.000 0.515) 0.515 7.295 ( 0.000 0.000 -4.312) 4.312 7.757 ( 0.000 0.000 4.328) 4.328 7.763 ( 0.000 0.000 4.023) 4.023 7.853 ( 0.000 0.000 -0.428) 0.428 7.879 ( 0.000 0.000 -3.411) 3.411 8.244 ( 0.000 0.000 1.130) 1.130 8.247 ( 0.000 0.000 1.025) 1.025 8.356 ( 0.000 0.000 4.809) 4.809 8.391 ( 0.000 0.000 2.335) 2.335 8.394 ( 0.000 0.000 12.627) 12.627 8.456 ( 0.000 0.000 1.207) 1.207 8.528 ( 0.000 0.000 -7.658) 7.658 8.611 ( 0.000 0.000 -10.220) 10.220 8.674 ( 0.000 0.000 2.796) 2.796 8.705 ( 0.000 0.000 9.113) 9.113 8.723 ( 0.000 0.000 -3.530) 3.530 8.778 ( 0.000 0.000 4.307) 4.307 8.802 ( 0.000 0.000 -2.011) 2.011 8.844 ( 0.000 0.000 -2.611) 2.611 8.928 ( 0.000 0.000 6.669) 6.669 9.055 ( 0.000 0.000 -5.964) 5.964 9.071 ( 0.000 0.000 2.836) 2.836 9.157 ( 0.000 0.000 -5.778) 5.778 9.425 ( 0.000 0.000 0.861) 0.861 9.458 ( 0.000 0.000 -2.931) 2.931 10.851 ( 0.000 0.000 0.838) 0.838 10.856 ( 0.000 0.000 0.302) 0.302 11.069 ( 0.000 0.000 8.648) 8.648 11.084 ( 0.000 0.000 4.496) 4.496 11.166 ( 0.000 0.000 -4.102) 4.102 11.228 ( 0.000 0.000 -8.210) 8.210 11.495 ( 0.000 0.000 1.693) 1.693 11.529 ( 0.000 0.000 -1.789) 1.789 11.688 ( 0.000 0.000 0.041) 0.041 11.698 ( 0.000 0.000 -1.273) 1.273 11.732 ( 0.000 0.000 6.498) 6.498 11.880 ( 0.000 0.000 -9.723) 9.723 12.371 ( 0.000 0.000 3.478) 3.478 12.417 ( 0.000 0.000 -2.259) 2.259 12.436 ( 0.000 0.000 3.718) 3.718 12.463 ( 0.000 0.000 6.852) 6.852 12.513 ( 0.000 0.000 -4.438) 4.438 12.599 ( 0.000 0.000 -6.328) 6.328 12.756 ( 0.000 0.000 8.715) 8.715 12.799 ( 0.000 0.000 4.168) 4.168 12.881 ( 0.000 0.000 -4.773) 4.773 12.900 ( 0.000 0.000 -5.975) 5.975 13.032 ( 0.000 0.000 3.949) 3.949 13.107 ( 0.000 0.000 -3.968) 3.968 13.468 ( 0.000 0.000 4.967) 4.967 13.480 ( 0.000 0.000 1.416) 1.416 13.502 ( 0.000 0.000 -0.973) 0.973 13.575 ( 0.000 0.000 -6.077) 6.077 13.686 ( 0.000 0.000 2.711) 2.711 13.742 ( 0.000 0.000 -3.398) 3.398 13.809 ( 0.000 0.000 0.884) 0.884 13.836 ( 0.000 0.000 -2.240) 2.240 14.076 ( 0.000 0.000 1.916) 1.916 14.098 ( 0.000 0.000 -0.617) 0.617 14.211 ( 0.000 0.000 0.800) 0.800 14.231 ( 0.000 0.000 -1.311) 1.311 14.505 ( 0.000 0.000 4.040) 4.040 14.578 ( 0.000 0.000 -3.742) 3.742 14.772 ( 0.000 0.000 7.723) 7.723 14.929 ( 0.000 0.000 -8.973) 8.973 19.026 ( 0.000 0.000 17.057) 17.057 19.093 ( 0.000 0.000 17.070) 17.070 19.368 ( 0.000 0.000 -19.634) 19.634 19.440 ( 0.000 0.000 -20.281) 20.281 20.762 ( 0.000 0.000 15.269) 15.269 20.847 ( 0.000 0.000 20.472) 20.472 21.037 ( 0.000 0.000 -14.529) 14.529 21.214 ( 0.000 0.000 -19.130) 19.130 22.163 ( 0.000 0.000 13.270) 13.270 22.361 ( 0.000 0.000 -7.431) 7.431 22.408 ( 0.000 0.000 2.680) 2.680 22.438 ( 0.000 0.000 -0.584) 0.584 22.523 ( 0.000 0.000 7.797) 7.797 22.684 ( 0.000 0.000 -9.720) 9.720 22.730 ( 0.000 0.000 0.281) 0.281 22.738 ( 0.000 0.000 -0.618) 0.618 22.937 ( 0.000 0.000 0.470) 0.470 22.966 ( 0.000 0.000 -2.112) 2.112 23.228 ( 0.000 0.000 1.250) 1.250 23.253 ( 0.000 0.000 -1.488) 1.488 23.323 ( 0.000 0.000 1.543) 1.543 23.336 ( 0.000 0.000 0.642) 0.642 23.346 ( 0.000 0.000 -0.395) 0.395 23.356 ( 0.000 0.000 -1.833) 1.833 24.247 ( 0.000 0.000 -0.250) 0.250 24.247 ( 0.000 0.000 -0.297) 0.297 24.351 ( 0.000 0.000 2.109) 2.109 24.379 ( 0.000 0.000 -1.180) 1.180 24.451 ( 0.000 0.000 5.825) 5.825 24.581 ( 0.000 0.000 -7.870) 7.870 24.717 ( 0.000 0.000 1.674) 1.674 24.752 ( 0.000 0.000 -2.222) 2.222 25.008 ( 0.000 0.000 3.529) 3.529 25.056 ( 0.000 0.000 1.560) 1.560 25.060 ( 0.000 0.000 -2.095) 2.095 25.082 ( 0.000 0.000 -1.394) 1.394 25.303 ( 0.000 0.000 1.496) 1.496 25.330 ( 0.000 0.000 -1.394) 1.394 25.502 ( 0.000 0.000 3.512) 3.512 25.548 ( 0.000 0.000 -1.663) 1.663 ======================= Grid point 71 (26/36) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 8.974 0.000 19.807) 21.745 1.094 ( 12.260 0.000 18.714) 22.372 1.317 ( -0.905 0.000 -6.468) 6.531 1.373 ( 2.833 0.000 -7.542) 8.057 1.489 ( 2.816 0.000 -0.602) 2.879 1.493 ( 0.590 0.000 6.332) 6.359 1.534 ( 1.719 0.000 -5.811) 6.060 1.592 ( 1.335 0.000 1.975) 2.384 1.678 ( 3.662 0.000 1.326) 3.895 1.695 ( -0.974 0.000 4.740) 4.839 1.739 ( 2.111 0.000 -5.000) 5.427 1.790 ( -1.171 0.000 -3.001) 3.221 1.900 ( -3.618 0.000 2.599) 4.455 1.922 ( -0.215 0.000 1.968) 1.979 1.952 ( -2.099 0.000 -2.120) 2.984 1.989 ( -3.331 0.000 -6.071) 6.925 2.034 ( 1.241 0.000 1.127) 1.676 2.065 ( 3.008 0.000 -2.040) 3.635 2.117 ( -1.581 0.000 2.784) 3.202 2.174 ( 0.116 0.000 -3.253) 3.255 2.197 ( 2.428 0.000 4.280) 4.921 2.260 ( 3.171 0.000 -1.049) 3.340 2.318 ( -2.616 0.000 3.347) 4.248 2.384 ( -0.314 0.000 -3.095) 3.111 2.393 ( 3.322 0.000 4.710) 5.763 2.502 ( 2.164 0.000 -4.826) 5.289 2.624 ( -4.313 0.000 11.208) 12.009 2.694 ( 3.621 0.000 25.844) 26.096 2.828 ( -2.443 0.000 -7.700) 8.079 2.898 ( 8.293 0.000 4.764) 9.565 2.974 ( 7.233 0.000 -2.554) 7.671 2.981 ( -5.804 0.000 2.386) 6.276 3.024 ( -6.710 0.000 -0.674) 6.743 3.133 ( -2.056 0.000 -9.597) 9.814 3.168 ( 1.718 0.000 0.391) 1.762 3.232 ( -4.324 0.000 12.963) 13.665 3.279 ( 3.979 0.000 -14.935) 15.456 3.291 ( -2.899 0.000 6.389) 7.016 3.384 ( -10.757 0.000 0.219) 10.760 3.497 ( -5.134 0.000 5.215) 7.318 3.520 ( -0.159 0.000 1.126) 1.137 3.547 ( -1.563 0.000 -8.361) 8.506 3.567 ( 2.881 0.000 -2.731) 3.969 3.686 ( -8.036 0.000 -5.382) 9.672 3.688 ( 4.050 0.000 7.133) 8.203 3.827 ( 5.809 0.000 -6.968) 9.071 3.862 ( 3.265 0.000 2.506) 4.116 3.928 ( 3.890 0.000 -5.954) 7.112 4.020 ( 0.032 0.000 0.613) 0.614 4.099 ( 0.426 0.000 5.724) 5.740 4.134 ( 1.094 0.000 -7.955) 8.030 4.227 ( -1.846 0.000 -7.072) 7.309 4.367 ( -0.157 0.000 -0.217) 0.268 4.403 ( -3.177 0.000 -3.398) 4.652 4.438 ( -5.439 0.000 0.764) 5.492 4.482 ( -3.151 0.000 -3.676) 4.842 4.581 ( -1.131 0.000 2.393) 2.647 4.583 ( -2.598 0.000 2.700) 3.747 4.629 ( -2.963 0.000 -2.132) 3.650 4.657 ( -2.428 0.000 -5.350) 5.875 4.910 ( 0.531 0.000 1.076) 1.200 4.935 ( 1.079 0.000 -1.235) 1.640 4.978 ( -2.493 0.000 1.656) 2.993 5.035 ( -3.997 0.000 -4.384) 5.933 5.224 ( 2.454 0.000 5.145) 5.700 5.286 ( 3.051 0.000 -1.716) 3.501 5.344 ( -3.829 0.000 5.453) 6.663 5.424 ( -4.236 0.000 -3.075) 5.234 5.490 ( 5.907 0.000 7.913) 9.874 5.615 ( 0.598 0.000 2.084) 2.168 5.631 ( 2.826 0.000 -6.733) 7.303 5.640 ( 0.957 0.000 -0.149) 0.969 5.867 ( 1.741 0.000 3.666) 4.058 5.897 ( 5.037 0.000 5.118) 7.181 5.931 ( 2.026 0.000 -3.350) 3.915 6.010 ( 4.065 0.000 -5.942) 7.199 6.140 ( -3.248 0.000 3.888) 5.066 6.205 ( 0.234 0.000 -3.621) 3.629 6.209 ( -0.544 0.000 0.842) 1.003 6.249 ( 1.963 0.000 -3.424) 3.947 6.456 ( 1.094 0.000 3.423) 3.594 6.537 ( -0.606 0.000 -5.899) 5.930 6.588 ( -4.870 0.000 2.772) 5.604 6.628 ( -4.131 0.000 -1.621) 4.438 6.904 ( 4.946 0.000 4.621) 6.769 7.007 ( 5.348 0.000 -6.419) 8.355 7.162 ( -7.428 0.000 2.205) 7.749 7.231 ( -5.896 0.000 -4.896) 7.664 7.831 ( 5.952 0.000 3.047) 6.686 7.839 ( 6.646 0.000 3.062) 7.317 7.888 ( 2.971 0.000 -0.848) 3.090 7.902 ( 2.326 0.000 -2.553) 3.454 8.204 ( -2.873 0.000 4.258) 5.136 8.244 ( -0.830 0.000 -0.492) 0.965 8.284 ( -5.517 0.000 3.070) 6.314 8.332 ( -6.755 0.000 -1.364) 6.891 8.400 ( 0.616 0.000 10.275) 10.293 8.439 ( -0.600 0.000 4.257) 4.299 8.537 ( 0.374 0.000 -4.536) 4.551 8.579 ( -2.273 0.000 -6.847) 7.215 8.648 ( -0.720 0.000 3.647) 3.717 8.701 ( -1.283 0.000 6.508) 6.634 8.732 ( 1.420 0.000 -3.823) 4.078 8.793 ( -0.910 0.000 -1.450) 1.712 8.845 ( 5.457 0.000 6.075) 8.166 8.926 ( 7.100 0.000 -2.624) 7.569 9.019 ( 8.786 0.000 3.130) 9.327 9.046 ( -3.123 0.000 2.685) 4.119 9.097 ( 4.460 0.000 -4.077) 6.042 9.120 ( -3.515 0.000 -4.759) 5.916 9.342 ( -7.118 0.000 2.702) 7.613 9.390 ( -7.461 0.000 -2.472) 7.860 10.879 ( 3.041 0.000 1.519) 3.400 10.901 ( 4.685 0.000 -0.829) 4.758 11.045 ( -2.687 0.000 6.519) 7.051 11.096 ( 1.579 0.000 5.768) 5.980 11.128 ( -8.261 0.000 -0.093) 8.261 11.197 ( 3.194 0.000 -4.900) 5.849 11.337 ( -10.664 0.000 0.969) 10.707 11.407 ( -8.569 0.000 -4.610) 9.731 11.740 ( 0.852 0.000 5.885) 5.946 11.741 ( 2.542 0.000 2.091) 3.292 11.801 ( 4.960 0.000 -4.570) 6.744 11.877 ( -0.481 0.000 -9.025) 9.038 12.389 ( 1.457 0.000 2.363) 2.776 12.430 ( 2.180 0.000 -1.797) 2.825 12.431 ( -0.597 0.000 3.510) 3.560 12.505 ( -1.005 0.000 -4.305) 4.421 12.542 ( 6.625 0.000 8.934) 11.122 12.708 ( 7.097 0.000 -5.936) 9.252 12.731 ( -2.742 0.000 9.193) 9.593 12.851 ( 5.139 0.000 -0.282) 5.146 12.861 ( -2.149 0.000 -4.379) 4.878 12.924 ( 3.148 0.000 -5.391) 6.242 13.007 ( -2.691 0.000 3.137) 4.133 13.080 ( -2.854 0.000 -4.283) 5.147 13.470 ( 0.202 0.000 4.695) 4.700 13.477 ( -0.186 0.000 2.304) 2.312 13.532 ( 2.199 0.000 -3.998) 4.562 13.573 ( -0.243 0.000 -5.894) 5.899 13.731 ( 4.093 0.000 0.998) 4.213 13.768 ( 2.327 0.000 -2.762) 3.612 13.809 ( -0.066 0.000 0.160) 0.173 13.829 ( -0.897 0.000 -2.090) 2.275 14.096 ( 2.106 0.000 1.950) 2.870 14.123 ( 2.598 0.000 -1.304) 2.907 14.192 ( -2.021 0.000 1.231) 2.367 14.217 ( -1.498 0.000 -1.652) 2.230 14.544 ( 4.094 0.000 4.835) 6.336 14.643 ( 6.598 0.000 -6.142) 9.014 14.735 ( -3.954 0.000 7.520) 8.496 14.892 ( -4.051 0.000 -9.408) 10.243 19.036 ( 1.011 0.000 16.965) 16.995 19.083 ( -1.007 0.000 16.914) 16.944 19.374 ( 0.691 0.000 -19.297) 19.309 19.423 ( -1.603 0.000 -19.343) 19.409 20.770 ( 1.018 0.000 17.262) 17.292 20.833 ( -1.464 0.000 20.398) 20.450 21.081 ( 3.981 0.000 -16.751) 17.218 21.200 ( -1.588 0.000 -19.241) 19.306 22.192 ( 3.213 0.000 12.936) 13.329 22.374 ( 1.244 0.000 -5.969) 6.098 22.385 ( -3.990 0.000 4.226) 5.812 22.415 ( -1.118 0.000 0.931) 1.455 22.535 ( 1.387 0.000 6.696) 6.838 22.653 ( -5.064 0.000 4.337) 6.667 22.689 ( 0.576 0.000 -9.893) 9.910 22.745 ( -1.259 0.000 -5.712) 5.849 22.953 ( 2.105 0.000 1.799) 2.769 22.997 ( 3.031 0.000 -2.659) 4.032 23.142 ( -7.257 0.000 2.186) 7.579 23.177 ( -6.297 0.000 -1.385) 6.447 23.327 ( 0.324 0.000 1.400) 1.437 23.340 ( -0.079 0.000 0.572) 0.577 23.354 ( 0.403 0.000 -0.825) 0.918 23.357 ( 0.066 0.000 -1.705) 1.707 24.267 ( 2.138 0.000 0.345) 2.165 24.279 ( 2.550 0.000 -0.861) 2.691 24.341 ( -1.159 0.000 1.511) 1.904 24.361 ( -1.679 0.000 -0.605) 1.784 24.484 ( 3.286 0.000 5.442) 6.357 24.603 ( 2.320 0.000 -7.116) 7.485 24.665 ( -5.060 0.000 3.314) 6.048 24.721 ( -2.921 0.000 -2.879) 4.101 25.006 ( 0.478 0.000 4.067) 4.095 25.046 ( -0.953 0.000 2.033) 2.246 25.073 ( 0.746 0.000 -3.168) 3.255 25.082 ( -0.002 0.000 -1.936) 1.936 25.332 ( 3.287 0.000 2.696) 4.251 25.382 ( 4.477 0.000 -2.768) 5.264 25.476 ( -2.748 0.000 3.584) 4.516 25.526 ( -2.359 0.000 -1.970) 3.074 ======================= Grid point 72 (27/36) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( -5.151 0.000 11.927) 12.992 1.226 ( 5.151 0.000 11.927) 12.992 1.276 ( -0.036 0.000 7.575) 7.575 1.276 ( 0.036 0.000 7.575) 7.575 1.538 ( -0.114 0.000 -3.370) 3.372 1.538 ( 0.114 0.000 -3.370) 3.372 1.586 ( -1.032 0.000 -6.363) 6.447 1.586 ( 1.032 0.000 -6.363) 6.447 1.704 ( -0.678 0.000 -0.167) 0.698 1.704 ( 0.678 0.000 -0.167) 0.698 1.751 ( -1.117 0.000 -3.982) 4.136 1.751 ( 1.117 0.000 -3.982) 4.136 1.899 ( -1.426 0.000 2.810) 3.151 1.899 ( 1.426 0.000 2.810) 3.151 1.945 ( -0.357 0.000 -3.155) 3.176 1.945 ( 0.357 0.000 -3.155) 3.176 2.075 ( -2.356 0.000 4.136) 4.760 2.075 ( 2.356 0.000 4.136) 4.760 2.140 ( -2.857 0.000 -2.891) 4.064 2.140 ( 2.857 0.000 -2.891) 4.064 2.267 ( -1.296 0.000 4.574) 4.754 2.267 ( 1.296 0.000 4.574) 4.754 2.348 ( -2.910 0.000 -2.820) 4.053 2.348 ( 2.910 0.000 -2.820) 4.053 2.504 ( -6.731 0.000 7.690) 10.220 2.504 ( 6.731 0.000 7.690) 10.220 2.636 ( -13.166 0.000 -3.733) 13.685 2.636 ( 13.166 0.000 -3.733) 13.685 2.813 ( -8.631 0.000 14.469) 16.848 2.813 ( 8.631 0.000 14.469) 16.848 3.017 ( -1.542 0.000 -4.666) 4.914 3.017 ( 1.542 0.000 -4.666) 4.914 3.098 ( -10.909 0.000 11.351) 15.743 3.098 ( 10.909 0.000 11.351) 15.743 3.187 ( -7.149 0.000 -2.347) 7.525 3.187 ( 7.149 0.000 -2.347) 7.525 3.219 ( -4.165 0.000 -0.281) 4.174 3.219 ( 4.165 0.000 -0.281) 4.174 3.379 ( -6.072 0.000 -6.246) 8.711 3.379 ( 6.072 0.000 -6.246) 8.711 3.517 ( -0.063 0.000 -1.656) 1.657 3.517 ( 0.063 0.000 -1.656) 1.657 3.603 ( -0.166 0.000 -3.645) 3.649 3.603 ( 0.166 0.000 -3.645) 3.649 3.796 ( -3.078 0.000 4.917) 5.801 3.796 ( 3.078 0.000 4.917) 5.801 3.935 ( -1.858 0.000 -8.109) 8.319 3.935 ( 1.858 0.000 -8.109) 8.319 4.097 ( -0.647 0.000 2.317) 2.406 4.097 ( 0.647 0.000 2.317) 2.406 4.173 ( -3.315 0.000 -3.921) 5.134 4.173 ( 3.315 0.000 -3.921) 5.134 4.353 ( -0.309 0.000 0.932) 0.982 4.353 ( 0.309 0.000 0.932) 0.982 4.409 ( -1.465 0.000 -5.086) 5.293 4.409 ( 1.465 0.000 -5.086) 5.293 4.566 ( -0.001 0.000 1.197) 1.197 4.566 ( 0.001 0.000 1.197) 1.197 4.610 ( -0.363 0.000 -3.671) 3.689 4.610 ( 0.363 0.000 -3.671) 3.689 4.934 ( -0.888 0.000 0.956) 1.305 4.934 ( 0.888 0.000 0.956) 1.305 4.969 ( -2.610 0.000 -2.519) 3.628 4.969 ( 2.610 0.000 -2.519) 3.628 5.276 ( -1.216 0.000 5.257) 5.396 5.276 ( 1.216 0.000 5.257) 5.396 5.349 ( -1.232 0.000 -2.521) 2.806 5.349 ( 1.232 0.000 -2.521) 2.806 5.589 ( -3.675 0.000 5.049) 6.245 5.589 ( 3.675 0.000 5.049) 6.245 5.657 ( -0.031 0.000 -1.629) 1.629 5.657 ( 0.031 0.000 -1.629) 1.629 5.917 ( -0.978 0.000 2.880) 3.041 5.917 ( 0.978 0.000 2.880) 3.041 5.992 ( -3.275 0.000 -3.969) 5.146 5.992 ( 3.275 0.000 -3.969) 5.146 6.156 ( -1.752 0.000 3.835) 4.216 6.156 ( 1.752 0.000 3.835) 4.216 6.248 ( -0.538 0.000 -5.762) 5.787 6.248 ( 0.538 0.000 -5.762) 5.787 6.502 ( -3.955 0.000 2.992) 4.959 6.502 ( 3.955 0.000 2.992) 4.959 6.557 ( -2.833 0.000 -3.304) 4.353 6.557 ( 2.833 0.000 -3.304) 4.353 7.019 ( -7.283 0.000 4.268) 8.441 7.019 ( 7.283 0.000 4.268) 8.441 7.115 ( -5.933 0.000 -6.003) 8.440 7.115 ( 5.933 0.000 -6.003) 8.440 7.909 ( -0.321 0.000 1.171) 1.214 7.909 ( 0.321 0.000 1.171) 1.214 7.930 ( -0.427 0.000 -0.464) 0.631 7.930 ( 0.427 0.000 -0.464) 0.631 8.192 ( -2.033 0.000 4.001) 4.488 8.192 ( 2.033 0.000 4.001) 4.488 8.243 ( -1.168 0.000 -1.250) 1.711 8.243 ( 1.168 0.000 -1.250) 1.711 8.418 ( -0.137 0.000 6.660) 6.661 8.418 ( 0.137 0.000 6.660) 6.661 8.549 ( -0.100 0.000 -5.349) 5.349 8.549 ( 0.100 0.000 -5.349) 5.349 8.664 ( -1.426 0.000 5.923) 6.092 8.664 ( 1.426 0.000 5.923) 6.092 8.767 ( -1.139 0.000 -2.487) 2.736 8.767 ( 1.139 0.000 -2.487) 2.736 8.955 ( -6.031 0.000 4.759) 7.682 8.955 ( 6.031 0.000 4.759) 7.682 9.043 ( -5.079 0.000 -4.038) 6.489 9.043 ( 5.079 0.000 -4.038) 6.489 9.202 ( -5.143 0.000 0.975) 5.235 9.202 ( 5.143 0.000 0.975) 5.235 9.216 ( -5.232 0.000 -0.483) 5.255 9.216 ( 5.232 0.000 -0.483) 5.255 10.961 ( -4.689 0.000 3.321) 5.746 10.961 ( 4.689 0.000 3.321) 5.746 11.004 ( -5.566 0.000 -0.461) 5.585 11.004 ( 5.566 0.000 -0.461) 5.585 11.165 ( -6.498 0.000 5.154) 8.294 11.165 ( 6.498 0.000 5.154) 8.294 11.278 ( -3.653 0.000 -5.880) 6.923 11.278 ( 3.653 0.000 -5.880) 6.923 11.756 ( -0.107 0.000 4.179) 4.180 11.756 ( 0.107 0.000 4.179) 4.180 11.858 ( -0.405 0.000 -7.089) 7.101 11.858 ( 0.405 0.000 -7.089) 7.101 12.414 ( -0.471 0.000 2.881) 2.919 12.414 ( 0.471 0.000 2.881) 2.919 12.475 ( -1.756 0.000 -3.605) 4.010 12.475 ( 1.756 0.000 -3.605) 4.010 12.657 ( -2.572 0.000 10.235) 10.553 12.657 ( 2.572 0.000 10.235) 10.553 12.804 ( -1.959 0.000 -3.624) 4.120 12.804 ( 1.959 0.000 -3.624) 4.120 12.939 ( -3.303 0.000 0.514) 3.342 12.939 ( 3.303 0.000 0.514) 3.342 13.009 ( -2.698 0.000 -5.339) 5.982 13.009 ( 2.698 0.000 -5.339) 5.982 13.474 ( -0.008 0.000 3.723) 3.723 13.474 ( 0.008 0.000 3.723) 3.723 13.562 ( -0.186 0.000 -5.600) 5.603 13.562 ( 0.186 0.000 -5.600) 5.603 13.794 ( -1.359 0.000 -1.017) 1.698 13.794 ( 1.359 0.000 -1.017) 1.698 13.804 ( -1.141 0.000 -1.695) 2.043 13.804 ( 1.141 0.000 -1.695) 2.043 14.144 ( -0.784 0.000 1.795) 1.959 14.144 ( 0.784 0.000 1.795) 1.959 14.177 ( -0.750 0.000 -1.954) 2.093 14.177 ( 0.750 0.000 -1.954) 2.093 14.640 ( -2.520 0.000 6.508) 6.979 14.640 ( 2.520 0.000 6.508) 6.979 14.783 ( -4.268 0.000 -9.314) 10.245 14.783 ( 4.268 0.000 -9.314) 10.245 19.060 ( -0.321 0.000 16.830) 16.833 19.060 ( 0.321 0.000 16.830) 16.833 19.393 ( -0.181 0.000 -18.796) 18.796 19.393 ( 0.181 0.000 -18.796) 18.796 20.799 ( -0.217 0.000 19.604) 19.605 20.799 ( 0.217 0.000 19.604) 19.605 21.154 ( -1.089 0.000 -18.916) 18.948 21.154 ( 1.089 0.000 -18.916) 18.948 22.279 ( -5.600 0.000 10.743) 12.115 22.279 ( 5.600 0.000 10.743) 12.115 22.398 ( -0.225 0.000 -1.950) 1.963 22.398 ( 0.225 0.000 -1.950) 1.963 22.577 ( -1.745 0.000 4.767) 5.076 22.577 ( 1.745 0.000 4.767) 5.076 22.710 ( -0.288 0.000 -9.292) 9.296 22.710 ( 0.288 0.000 -9.292) 9.296 23.021 ( -2.844 0.000 2.742) 3.950 23.021 ( 2.844 0.000 2.742) 3.950 23.070 ( -2.537 0.000 -2.387) 3.483 23.070 ( 2.537 0.000 -2.387) 3.483 23.334 ( -0.022 0.000 1.012) 1.013 23.334 ( 0.022 0.000 1.012) 1.013 23.357 ( -0.000 0.000 -1.351) 1.351 23.357 ( 0.000 0.000 -1.351) 1.351 24.309 ( -2.140 0.000 0.782) 2.278 24.309 ( 2.140 0.000 0.782) 2.278 24.325 ( -2.166 0.000 -0.645) 2.260 24.325 ( 2.166 0.000 -0.645) 2.260 24.564 ( -3.421 0.000 5.042) 6.093 24.564 ( 3.421 0.000 5.042) 6.093 24.659 ( -2.163 0.000 -5.155) 5.591 24.659 ( 2.163 0.000 -5.155) 5.591 25.025 ( -0.446 0.000 3.104) 3.136 25.025 ( 0.446 0.000 3.104) 3.136 25.081 ( -0.023 0.000 -2.975) 2.975 25.081 ( 0.023 0.000 -2.975) 2.975 25.408 ( -2.662 0.000 3.545) 4.433 25.408 ( 2.662 0.000 3.545) 4.433 25.465 ( -2.394 0.000 -2.701) 3.609 25.465 ( 2.394 0.000 -2.701) 3.609 ======================= Grid point 75 (28/36) ======================= q-point: ( 0.00 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 0.000 7.567 18.529) 20.015 1.159 ( 0.000 11.084 15.391) 18.967 1.309 ( 0.000 4.868 -6.187) 7.873 1.429 ( 0.000 4.661 -6.682) 8.147 1.505 ( 0.000 2.550 1.800) 3.121 1.539 ( 0.000 1.941 -5.181) 5.532 1.620 ( 0.000 6.524 5.119) 8.293 1.663 ( 0.000 5.484 8.060) 9.749 1.681 ( 0.000 1.158 -2.227) 2.510 1.743 ( 0.000 2.252 -2.478) 3.348 1.752 ( 0.000 6.293 2.728) 6.859 1.814 ( 0.000 3.016 -2.567) 3.961 1.843 ( 0.000 -2.157 1.767) 2.788 1.872 ( 0.000 -0.916 -1.776) 1.998 2.007 ( 0.000 1.102 -1.299) 1.704 2.042 ( 0.000 -0.338 -1.603) 1.638 2.079 ( 0.000 4.782 3.693) 6.042 2.129 ( 0.000 2.742 -2.573) 3.760 2.155 ( 0.000 1.108 0.001) 1.108 2.220 ( 0.000 3.744 -6.651) 7.632 2.256 ( 0.000 2.671 6.122) 6.679 2.307 ( 0.000 6.396 -0.540) 6.419 2.351 ( 0.000 0.278 3.386) 3.397 2.395 ( 0.000 3.001 -1.264) 3.256 2.413 ( 0.000 2.199 0.202) 2.208 2.471 ( 0.000 -0.621 -3.722) 3.773 2.662 ( 0.000 0.646 21.869) 21.878 2.680 ( 0.000 1.477 5.168) 5.375 2.834 ( 0.000 2.874 0.615) 2.939 2.883 ( 0.000 3.576 4.217) 5.529 2.893 ( 0.000 1.683 -0.709) 1.826 3.002 ( 0.000 -4.836 5.291) 7.168 3.011 ( 0.000 -2.715 1.337) 3.027 3.061 ( 0.000 -2.884 -3.758) 4.738 3.141 ( 0.000 -0.451 -2.149) 2.196 3.246 ( 0.000 -2.266 -1.149) 2.540 3.308 ( 0.000 -0.662 3.735) 3.793 3.315 ( 0.000 0.713 -6.334) 6.374 3.400 ( 0.000 -2.266 -2.997) 3.757 3.425 ( 0.000 -2.654 -6.311) 6.846 3.544 ( 0.000 -2.909 3.956) 4.910 3.607 ( 0.000 -0.874 -0.501) 1.008 3.677 ( 0.000 0.275 6.401) 6.407 3.679 ( 0.000 3.498 -2.103) 4.081 3.696 ( 0.000 4.807 8.350) 9.635 3.806 ( 0.000 2.428 -5.007) 5.564 3.848 ( 0.000 4.729 -6.586) 8.108 3.896 ( 0.000 1.320 -5.281) 5.444 4.023 ( 0.000 -0.139 -0.120) 0.184 4.119 ( 0.000 -3.245 -12.465) 12.881 4.162 ( 0.000 1.402 -0.202) 1.417 4.215 ( 0.000 0.038 -3.771) 3.771 4.409 ( 0.000 -4.255 -1.745) 4.599 4.410 ( 0.000 0.969 -0.389) 1.044 4.479 ( 0.000 -1.162 2.546) 2.799 4.482 ( 0.000 0.038 -0.664) 0.665 4.569 ( 0.000 3.309 1.007) 3.459 4.619 ( 0.000 4.036 -1.909) 4.465 4.722 ( 0.000 1.151 0.256) 1.180 4.755 ( 0.000 1.714 -2.930) 3.395 4.908 ( 0.000 -0.743 -0.715) 1.031 4.908 ( 0.000 0.303 0.058) 0.308 5.014 ( 0.000 0.795 2.128) 2.271 5.054 ( 0.000 -1.797 -1.413) 2.286 5.151 ( 0.000 -3.313 0.801) 3.409 5.165 ( 0.000 -5.932 0.170) 5.934 5.359 ( 0.000 -2.076 6.391) 6.720 5.428 ( 0.000 0.025 7.219) 7.220 5.456 ( 0.000 -3.190 -3.660) 4.855 5.547 ( 0.000 -1.973 -4.343) 4.770 5.659 ( 0.000 3.048 2.551) 3.974 5.680 ( 0.000 1.544 -2.066) 2.580 5.774 ( 0.000 -2.847 2.548) 3.820 5.840 ( 0.000 -4.607 -3.435) 5.746 5.896 ( 0.000 1.761 2.195) 2.814 5.961 ( 0.000 0.245 -5.625) 5.630 6.127 ( 0.000 -2.306 4.377) 4.947 6.180 ( 0.000 -1.066 -0.344) 1.120 6.342 ( 0.000 9.578 0.415) 9.587 6.372 ( 0.000 9.963 -2.458) 10.262 6.520 ( 0.000 5.640 1.298) 5.787 6.533 ( 0.000 -0.716 -0.967) 1.203 6.652 ( 0.000 -1.131 1.907) 2.217 6.741 ( 0.000 4.050 -6.942) 8.037 6.823 ( 0.000 1.558 5.792) 5.998 6.942 ( 0.000 2.069 -6.845) 7.151 7.321 ( 0.000 5.708 1.402) 5.877 7.377 ( 0.000 6.363 -3.972) 7.501 7.707 ( 0.000 -3.259 2.738) 4.257 7.718 ( 0.000 -2.977 1.827) 3.493 7.909 ( 0.000 3.833 0.946) 3.948 7.926 ( 0.000 3.195 -1.309) 3.453 8.190 ( 0.000 -3.509 2.435) 4.272 8.212 ( 0.000 -3.056 0.654) 3.125 8.288 ( 0.000 -6.001 7.257) 9.417 8.368 ( 0.000 -2.082 4.426) 4.891 8.389 ( 0.000 -0.808 0.746) 1.100 8.453 ( 0.000 -7.436 -9.147) 11.788 8.461 ( 0.000 -0.022 6.935) 6.935 8.583 ( 0.000 -1.973 -5.490) 5.834 8.642 ( 0.000 -2.800 4.676) 5.450 8.700 ( 0.000 -1.010 5.615) 5.705 8.706 ( 0.000 -4.475 -1.487) 4.716 8.744 ( 0.000 -1.943 -0.763) 2.087 8.771 ( 0.000 -1.959 4.422) 4.837 8.847 ( 0.000 -0.306 -3.052) 3.067 8.884 ( 0.000 -2.541 2.998) 3.930 8.965 ( 0.000 -6.647 -5.591) 8.686 9.021 ( 0.000 -4.456 1.862) 4.829 9.098 ( 0.000 -5.382 -5.732) 7.863 9.394 ( 0.000 -2.193 0.907) 2.373 9.413 ( 0.000 -2.951 -0.917) 3.091 10.855 ( 0.000 -0.152 0.859) 0.872 10.855 ( 0.000 -1.096 1.004) 1.487 10.969 ( 0.000 -2.874 2.577) 3.860 11.012 ( 0.000 -3.892 -1.369) 4.126 11.216 ( 0.000 3.170 7.204) 7.871 11.334 ( 0.000 -1.756 -6.069) 6.318 11.473 ( 0.000 -2.527 1.765) 3.082 11.512 ( 0.000 -2.167 -2.275) 3.142 11.591 ( 0.000 -6.145 1.275) 6.276 11.620 ( 0.000 -4.550 -2.084) 5.005 11.721 ( 0.000 0.904 8.206) 8.255 11.907 ( 0.000 3.945 -11.439) 12.100 12.383 ( 0.000 -0.175 6.407) 6.409 12.434 ( 0.000 1.410 -0.032) 1.410 12.464 ( 0.000 1.815 3.835) 4.243 12.496 ( 0.000 4.780 0.827) 4.851 12.566 ( 0.000 3.397 -3.727) 5.043 12.607 ( 0.000 0.494 -7.340) 7.356 12.809 ( 0.000 3.404 6.590) 7.417 12.823 ( 0.000 2.161 4.202) 4.725 12.922 ( 0.000 2.704 -3.927) 4.768 12.932 ( 0.000 2.518 -5.405) 5.963 13.068 ( 0.000 2.396 2.582) 3.522 13.121 ( 0.000 1.400 -2.875) 3.198 13.460 ( 0.000 -1.152 1.350) 1.775 13.463 ( 0.000 -0.473 4.544) 4.568 13.495 ( 0.000 -0.288 0.379) 0.476 13.594 ( 0.000 0.817 -6.800) 6.849 13.692 ( 0.000 0.598 3.656) 3.705 13.765 ( 0.000 1.776 -3.912) 4.296 13.827 ( 0.000 1.501 0.511) 1.585 13.854 ( 0.000 1.425 -2.956) 3.282 14.051 ( 0.000 -1.900 2.156) 2.874 14.087 ( 0.000 -0.607 -1.679) 1.785 14.331 ( 0.000 7.594 -0.801) 7.636 14.341 ( 0.000 9.880 -2.559) 10.206 14.520 ( 0.000 2.291 3.076) 3.836 14.585 ( 0.000 1.397 -3.551) 3.816 14.830 ( 0.000 4.135 5.812) 7.132 14.946 ( 0.000 1.161 -6.783) 6.882 19.032 ( 0.000 0.990 14.896) 14.929 19.176 ( 0.000 7.127 18.693) 20.005 19.331 ( 0.000 -2.609 -17.294) 17.490 19.546 ( 0.000 8.509 -20.633) 22.319 20.539 ( 0.000 -14.040 20.687) 25.001 20.913 ( 0.000 -10.626 -19.210) 21.953 20.935 ( 0.000 2.359 14.326) 14.519 21.194 ( 0.000 -2.574 -13.886) 14.122 22.101 ( 0.000 -4.563 12.007) 12.845 22.211 ( 0.000 -12.126 4.382) 12.894 22.256 ( 0.000 -10.610 -0.628) 10.629 22.300 ( 0.000 -7.992 -8.560) 11.711 22.605 ( 0.000 2.379 4.377) 4.982 22.654 ( 0.000 -2.706 -1.068) 2.909 22.720 ( 0.000 2.340 1.728) 2.909 22.761 ( 0.000 3.630 -3.490) 5.036 22.951 ( 0.000 -2.139 2.777) 3.505 23.033 ( 0.000 4.102 -5.381) 6.766 23.224 ( 0.000 0.180 1.289) 1.301 23.246 ( 0.000 -0.389 -1.023) 1.094 23.311 ( 0.000 0.108 2.612) 2.615 23.355 ( 0.000 4.101 -2.001) 4.563 23.451 ( 0.000 6.014 0.192) 6.017 23.457 ( 0.000 5.533 -0.416) 5.548 24.231 ( 0.000 -1.676 -0.498) 1.748 24.232 ( 0.000 -1.775 -0.649) 1.890 24.360 ( 0.000 0.479 1.034) 1.139 24.380 ( 0.000 0.182 -1.068) 1.084 24.450 ( 0.000 0.267 5.260) 5.267 24.565 ( 0.000 -1.730 -7.061) 7.270 24.709 ( 0.000 -0.196 0.383) 0.431 24.712 ( 0.000 -2.350 0.316) 2.371 24.973 ( 0.000 -0.853 2.423) 2.569 25.011 ( 0.000 -2.727 -1.628) 3.177 25.120 ( 0.000 3.097 0.127) 3.100 25.129 ( 0.000 3.000 -0.984) 3.157 25.328 ( 0.000 2.938 1.507) 3.302 25.349 ( 0.000 1.490 -0.559) 1.592 25.505 ( 0.000 0.381 2.589) 2.617 25.540 ( 0.000 -1.183 -1.190) 1.678 ======================= Grid point 76 (29/36) ======================= q-point: ( 0.25 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 11.182 6.147 13.903) 18.871 1.230 ( 7.288 10.058 13.795) 18.563 1.367 ( 1.139 3.332 -3.086) 4.682 1.454 ( 2.631 5.678 -5.352) 8.235 1.488 ( 0.375 1.153 -0.007) 1.213 1.556 ( 0.239 2.821 -4.573) 5.378 1.601 ( -0.674 4.630 3.062) 5.592 1.653 ( -1.001 2.624 2.295) 3.627 1.696 ( -0.280 0.994 2.020) 2.268 1.748 ( -0.689 0.332 -3.941) 4.014 1.772 ( 1.844 5.092 0.007) 5.416 1.800 ( 0.620 3.159 -1.111) 3.406 1.875 ( 3.720 1.851 3.484) 5.422 1.926 ( 3.668 3.093 -1.301) 4.971 1.995 ( -0.452 1.418 0.526) 1.579 2.048 ( -0.122 3.445 -3.112) 4.644 2.078 ( -0.093 2.744 2.509) 3.719 2.107 ( -1.910 1.451 0.214) 2.408 2.135 ( -0.930 1.959 -0.773) 2.302 2.191 ( -0.825 3.261 -4.415) 5.550 2.274 ( 1.483 4.805 4.754) 6.920 2.303 ( 0.889 4.975 1.017) 5.156 2.346 ( 0.533 3.881 1.406) 4.162 2.397 ( 0.127 0.639 1.652) 1.776 2.416 ( 0.643 1.100 -2.569) 2.867 2.487 ( 2.955 0.047 -3.074) 4.264 2.642 ( -2.562 0.905 12.281) 12.577 2.722 ( 4.325 2.857 18.176) 18.901 2.849 ( -1.354 2.146 -2.777) 3.762 2.922 ( 4.033 -0.308 8.438) 9.357 2.945 ( 0.189 -1.351 2.286) 2.662 2.980 ( 1.264 0.204 0.856) 1.540 3.044 ( -4.840 0.286 -1.423) 5.053 3.061 ( 2.467 -2.051 -2.587) 4.121 3.080 ( 1.854 0.094 -2.493) 3.108 3.238 ( -1.702 -2.197 -0.382) 2.805 3.291 ( -2.776 -0.419 3.937) 4.835 3.336 ( 0.294 2.556 -6.161) 6.676 3.379 ( -2.483 -0.429 -0.655) 2.604 3.418 ( -6.360 -4.550 0.637) 7.846 3.472 ( -0.134 -0.677 -7.030) 7.064 3.541 ( -6.112 -1.737 -4.391) 7.724 3.614 ( 1.821 -1.219 5.098) 5.549 3.671 ( -0.476 4.808 7.699) 9.090 3.738 ( -4.908 1.118 -4.303) 6.622 3.808 ( -1.008 1.881 -5.313) 5.726 3.877 ( 6.626 -3.035 3.135) 7.934 3.946 ( -2.032 -0.232 0.243) 2.060 3.999 ( 3.237 3.484 -6.042) 7.689 4.101 ( 0.572 -2.521 -7.825) 8.241 4.158 ( -1.538 1.697 0.590) 2.365 4.211 ( 0.137 0.028 -4.197) 4.199 4.346 ( -6.810 -4.520 -2.592) 8.575 4.353 ( -3.052 -4.019 -4.652) 6.864 4.448 ( -4.518 -0.702 3.118) 5.534 4.503 ( 1.533 4.529 0.449) 4.803 4.557 ( -0.942 2.973 -1.221) 3.350 4.587 ( -1.872 1.444 -1.690) 2.906 4.679 ( -2.737 2.386 0.995) 3.766 4.743 ( -1.326 3.806 -5.287) 6.648 4.901 ( 0.651 0.204 2.116) 2.223 4.939 ( 1.682 0.595 -1.029) 2.060 5.003 ( -1.118 1.568 0.931) 2.139 5.037 ( -2.256 -0.538 -2.523) 3.427 5.157 ( 0.985 -4.319 2.299) 4.991 5.188 ( 1.544 -6.092 -0.651) 6.318 5.343 ( -1.664 -1.072 6.228) 6.535 5.441 ( -1.616 -0.534 -3.142) 3.573 5.475 ( 4.852 -0.691 6.997) 8.543 5.571 ( 2.330 -2.476 -2.068) 3.979 5.633 ( -0.343 -0.561 0.161) 0.677 5.670 ( -1.962 1.428 -3.196) 4.013 5.820 ( 3.413 -2.974 4.952) 6.710 5.881 ( 2.781 -3.633 -0.541) 4.607 5.930 ( 2.807 0.687 1.784) 3.396 6.011 ( 3.677 -0.848 -6.931) 7.891 6.111 ( -0.789 -1.400 1.774) 2.393 6.150 ( -1.980 -0.768 -1.444) 2.568 6.311 ( -2.509 6.956 3.699) 8.269 6.391 ( 0.684 8.241 -2.819) 8.737 6.524 ( 1.352 3.878 1.857) 4.507 6.550 ( 1.194 4.531 -0.694) 4.737 6.633 ( -1.744 1.001 -1.066) 2.276 6.680 ( -4.195 5.736 -4.041) 8.175 6.907 ( 6.979 1.966 4.452) 8.509 7.015 ( 6.820 2.245 -6.626) 9.770 7.225 ( -8.587 4.877 3.052) 10.336 7.301 ( -6.857 5.531 -4.773) 10.019 7.775 ( 5.271 -3.671 2.386) 6.852 7.793 ( 6.300 -2.232 0.165) 6.685 7.937 ( 2.017 2.124 1.828) 3.453 7.950 ( 2.179 2.946 -0.428) 3.689 8.156 ( -2.297 -3.528 4.106) 5.880 8.201 ( -0.989 -3.227 -0.689) 3.445 8.274 ( -2.376 -2.810 4.507) 5.819 8.309 ( -3.408 -2.868 2.563) 5.139 8.330 ( -5.485 -0.742 -0.477) 5.555 8.429 ( -1.671 -7.128 -7.879) 10.755 8.490 ( 1.767 0.942 7.127) 7.403 8.594 ( 0.068 -1.532 0.452) 1.598 8.642 ( 0.139 -2.001 1.543) 2.530 8.664 ( -0.775 -2.176 4.864) 5.384 8.716 ( -0.406 -3.137 1.157) 3.368 8.750 ( 0.291 -2.993 0.404) 3.035 8.818 ( 4.357 -2.189 3.062) 5.758 8.901 ( 4.818 -2.795 -3.434) 6.544 8.962 ( 5.156 -4.426 0.554) 6.818 8.980 ( 0.539 -5.627 -1.620) 5.880 9.013 ( 0.869 -4.824 -0.380) 4.916 9.076 ( -1.701 -4.295 -4.902) 6.735 9.337 ( -4.661 -0.826 2.617) 5.409 9.381 ( -3.770 -1.233 -1.979) 4.432 10.870 ( 1.776 -0.910 2.033) 2.849 10.893 ( 3.602 -1.736 -0.030) 3.998 10.965 ( -0.498 -2.891 2.573) 3.902 11.005 ( -1.053 -3.533 -1.063) 3.837 11.205 ( -0.951 3.240 6.306) 7.153 11.272 ( -4.998 -0.242 0.368) 5.017 11.362 ( -6.620 0.571 -2.127) 6.976 11.394 ( -7.278 -1.359 -3.485) 8.183 11.660 ( 2.924 -5.662 2.215) 6.746 11.709 ( 4.181 -4.891 -1.253) 6.555 11.742 ( 1.613 -0.230 4.969) 5.229 11.915 ( 0.982 4.291 -11.162) 11.999 12.385 ( 0.030 -0.477 4.963) 4.986 12.438 ( 1.596 0.537 -0.576) 1.780 12.459 ( -0.246 2.434 2.793) 3.713 12.519 ( -0.099 2.142 -1.875) 2.849 12.558 ( 1.789 1.560 3.349) 4.105 12.688 ( 5.021 -0.813 -6.308) 8.103 12.785 ( -1.580 3.634 7.282) 8.291 12.866 ( 3.202 1.293 1.326) 3.699 12.904 ( -1.226 2.998 -3.465) 4.743 12.945 ( 1.105 1.605 -4.556) 4.955 13.044 ( -2.421 2.382 2.654) 4.310 13.110 ( -1.018 2.636 -3.642) 4.610 13.445 ( -0.813 -1.203 2.899) 3.242 13.475 ( 0.827 -0.836 4.063) 4.230 13.503 ( 0.331 -1.081 -1.496) 1.876 13.596 ( 0.207 0.678 -6.490) 6.529 13.730 ( 3.319 0.114 2.637) 4.241 13.778 ( 1.337 0.749 -2.285) 2.751 13.829 ( -0.588 0.541 -0.241) 0.835 13.855 ( 0.475 2.798 -3.196) 4.274 14.063 ( 0.974 -1.805 1.674) 2.647 14.102 ( 1.530 -0.617 -2.506) 3.000 14.302 ( -2.139 7.495 1.226) 7.890 14.343 ( -0.257 9.327 -3.054) 9.817 14.540 ( 1.902 1.114 4.023) 4.587 14.637 ( 4.728 0.428 -6.409) 7.976 14.809 ( -1.964 4.987 5.746) 7.858 14.927 ( -1.957 2.368 -7.069) 7.708 19.032 ( 0.066 0.732 14.556) 14.575 19.175 ( -0.113 7.341 18.783) 20.167 19.321 ( -0.841 -2.740 -16.263) 16.513 19.546 ( -0.020 8.803 -20.637) 22.436 20.544 ( 0.370 -13.993 21.372) 25.548 20.925 ( 0.183 -0.857 5.948) 6.012 20.941 ( 1.394 -8.259 -12.150) 14.757 21.189 ( -0.451 -2.291 -13.704) 13.901 22.115 ( 1.508 -5.438 11.469) 12.782 22.192 ( -1.781 -10.936 6.470) 12.831 22.269 ( 0.977 -10.412 -2.316) 10.711 22.300 ( 0.019 -8.003 -7.724) 11.123 22.590 ( -1.123 1.584 3.777) 4.247 22.651 ( -0.558 -2.145 -2.980) 3.714 22.727 ( 0.947 5.862 4.483) 7.440 22.793 ( 2.809 3.482 -3.094) 5.439 22.956 ( 0.551 -2.684 1.730) 3.240 23.015 ( -2.206 3.115 -4.150) 5.639 23.137 ( -7.014 -0.794 1.994) 7.335 23.174 ( -5.582 -0.015 -1.758) 5.853 23.303 ( -0.445 0.417 3.078) 3.138 23.363 ( 0.447 3.789 -2.813) 4.741 23.452 ( 0.041 5.835 0.623) 5.868 23.465 ( 0.460 5.673 -0.639) 5.728 24.260 ( 2.729 -0.834 0.147) 2.858 24.272 ( 3.289 -0.948 -1.081) 3.589 24.348 ( -1.306 0.480 0.881) 1.647 24.365 ( -1.455 0.492 -0.719) 1.696 24.474 ( 2.151 -0.795 4.334) 4.904 24.577 ( 1.147 -2.494 -6.561) 7.112 24.668 ( -3.038 0.377 2.662) 4.057 24.709 ( -0.992 -0.203 -1.859) 2.116 25.001 ( 2.548 0.392 2.662) 3.706 25.048 ( 3.221 -1.500 -2.252) 4.207 25.108 ( -1.247 3.032 0.616) 3.335 25.126 ( -0.549 2.776 -1.423) 3.167 25.335 ( 1.114 1.657 2.139) 2.926 25.368 ( 1.972 0.234 -1.164) 2.302 25.478 ( -2.727 0.008 2.653) 3.805 25.515 ( -2.507 -1.608 -1.239) 3.226 ======================= Grid point 77 (30/36) ======================= q-point: (-0.50 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( 0.000 3.589 5.727) 6.759 1.335 ( -0.000 3.528 3.855) 5.226 1.375 ( 0.000 9.730 8.022) 12.611 1.429 ( 0.000 9.016 4.379) 10.024 1.519 ( 0.000 2.795 1.663) 3.253 1.552 ( -0.000 -0.042 1.228) 1.229 1.608 ( 0.000 2.222 -3.022) 3.751 1.623 ( -0.000 -1.353 -2.189) 2.574 1.690 ( 0.000 1.072 -0.723) 1.293 1.749 ( 0.000 3.669 -5.714) 6.790 1.787 ( 0.000 1.771 -1.451) 2.290 1.788 ( 0.000 0.680 -1.694) 1.825 1.943 ( -0.000 3.463 -0.391) 3.485 1.964 ( -0.000 7.127 -1.450) 7.273 1.975 ( 0.000 4.189 2.664) 4.965 2.030 ( 0.000 1.378 -2.753) 3.079 2.083 ( 0.000 2.720 5.249) 5.912 2.088 ( 0.000 1.990 3.113) 3.694 2.145 ( 0.000 1.713 -2.802) 3.284 2.191 ( 0.000 2.477 -4.544) 5.175 2.282 ( 0.000 7.136 4.380) 8.373 2.351 ( -0.000 2.558 1.343) 2.890 2.363 ( 0.000 4.190 -3.544) 5.488 2.388 ( -0.000 1.140 -1.704) 2.050 2.482 ( 0.000 3.532 9.407) 10.048 2.578 ( 0.000 4.263 9.344) 10.271 2.611 ( -0.000 -1.344 -2.986) 3.275 2.679 ( 0.000 1.649 2.738) 3.196 2.828 ( 0.000 3.144 7.544) 8.173 2.879 ( 0.000 3.567 11.240) 11.793 2.957 ( 0.000 -3.239 7.377) 8.057 3.006 ( 0.000 -0.779 -2.589) 2.704 3.043 ( 0.000 -1.879 0.901) 2.084 3.094 ( 0.000 -0.317 2.090) 2.114 3.152 ( -0.000 -2.045 -0.535) 2.113 3.159 ( 0.000 -1.987 -2.338) 3.068 3.257 ( 0.000 2.601 -1.984) 3.271 3.293 ( 0.000 2.194 4.924) 5.391 3.333 ( 0.000 -0.841 3.667) 3.762 3.386 ( 0.000 -0.355 -13.811) 13.815 3.457 ( 0.000 -2.370 -7.051) 7.439 3.476 ( 0.000 -0.576 -3.227) 3.278 3.623 ( 0.000 3.485 4.910) 6.021 3.676 ( 0.000 -1.291 2.117) 2.480 3.729 ( 0.000 1.383 -0.772) 1.584 3.821 ( 0.000 -5.750 4.123) 7.076 3.836 ( -0.000 -4.060 -10.364) 11.131 3.997 ( 0.000 3.262 8.460) 9.067 4.013 ( 0.000 -2.590 -9.544) 9.889 4.127 ( 0.000 -1.842 3.962) 4.369 4.177 ( 0.000 1.756 -8.158) 8.344 4.197 ( 0.000 1.799 -1.859) 2.587 4.248 ( 0.000 -5.474 -1.179) 5.600 4.331 ( 0.000 -2.883 -9.050) 9.499 4.388 ( 0.000 -1.722 2.290) 2.866 4.483 ( 0.000 2.014 -5.842) 6.180 4.555 ( 0.000 3.667 3.297) 4.931 4.613 ( 0.000 3.497 -3.207) 4.744 4.619 ( -0.000 4.179 4.176) 5.908 4.736 ( 0.000 4.982 -7.689) 9.162 4.912 ( 0.000 1.047 3.290) 3.452 4.967 ( 0.000 0.376 1.424) 1.473 4.987 ( -0.000 1.453 -3.644) 3.923 4.995 ( 0.000 1.245 -1.773) 2.167 5.171 ( 0.000 -5.198 2.600) 5.812 5.205 ( 0.000 -6.945 -0.849) 6.997 5.322 ( 0.000 0.235 6.373) 6.378 5.421 ( 0.000 1.156 -2.975) 3.192 5.557 ( -0.000 -1.696 5.370) 5.632 5.580 ( 0.000 -1.153 3.868) 4.036 5.633 ( 0.000 -1.052 -2.693) 2.892 5.648 ( 0.000 -1.833 -3.543) 3.989 5.850 ( 0.000 -2.718 4.610) 5.351 5.915 ( 0.000 -5.656 -2.107) 6.036 5.963 ( 0.000 0.954 3.949) 4.062 6.035 ( -0.000 1.513 -3.073) 3.426 6.089 ( 0.000 -4.020 0.600) 4.064 6.168 ( 0.000 0.108 -9.468) 9.468 6.272 ( 0.000 5.635 8.631) 10.308 6.392 ( 0.000 6.585 -2.460) 7.030 6.558 ( 0.000 4.424 4.485) 6.299 6.563 ( -0.000 4.625 -0.072) 4.626 6.607 ( 0.000 5.963 -6.731) 8.992 6.628 ( 0.000 5.800 -2.770) 6.428 7.051 ( 0.000 4.084 3.536) 5.402 7.061 ( -0.000 2.862 5.809) 6.476 7.141 ( -0.000 3.900 -6.235) 7.354 7.176 ( 0.000 4.038 -5.979) 7.215 7.836 ( 0.000 -3.447 1.591) 3.796 7.874 ( 0.000 -2.028 -2.405) 3.146 7.951 ( 0.000 -0.831 4.656) 4.730 7.968 ( 0.000 0.557 1.807) 1.891 8.148 ( 0.000 -1.419 1.985) 2.440 8.203 ( 0.000 -2.568 -1.996) 3.253 8.214 ( 0.000 1.070 2.956) 3.143 8.251 ( -0.000 -0.060 -1.299) 1.300 8.292 ( 0.000 -4.942 3.843) 6.260 8.412 ( 0.000 -7.643 -7.960) 11.035 8.505 ( 0.000 1.712 7.405) 7.600 8.600 ( 0.000 -0.628 0.705) 0.944 8.626 ( 0.000 -2.654 6.551) 7.069 8.676 ( 0.000 0.034 3.860) 3.860 8.709 ( 0.000 -4.336 -0.582) 4.375 8.749 ( 0.000 -3.559 0.395) 3.581 8.902 ( -0.000 -3.725 2.948) 4.751 8.915 ( 0.000 -3.512 1.800) 3.946 8.985 ( 0.000 -6.550 -3.273) 7.322 8.987 ( -0.000 -4.747 -4.857) 6.791 9.058 ( -0.000 -5.278 -0.697) 5.324 9.081 ( 0.000 -5.348 -3.346) 6.308 9.274 ( 0.000 1.361 3.654) 3.899 9.326 ( 0.000 1.811 -1.539) 2.377 10.898 ( 0.000 -3.332 4.064) 5.255 10.948 ( 0.000 -2.725 2.451) 3.665 10.964 ( 0.000 -1.549 0.882) 1.783 10.972 ( -0.000 -2.666 -3.685) 4.548 11.190 ( 0.000 2.762 3.701) 4.618 11.224 ( 0.000 1.499 6.787) 6.951 11.281 ( 0.000 3.035 -5.597) 6.367 11.326 ( 0.000 -1.580 -4.268) 4.551 11.683 ( 0.000 -5.159 2.768) 5.855 11.751 ( 0.000 -5.866 -4.938) 7.668 11.752 ( -0.000 0.621 7.727) 7.752 11.928 ( 0.000 4.526 -11.048) 11.939 12.386 ( 0.000 -1.197 4.959) 5.102 12.455 ( 0.000 2.685 2.632) 3.760 12.470 ( 0.000 -0.098 -4.551) 4.552 12.505 ( -0.000 2.038 -2.530) 3.249 12.586 ( 0.000 -1.406 9.191) 9.298 12.742 ( 0.000 -2.233 -5.608) 6.036 12.762 ( -0.000 4.757 7.923) 9.241 12.880 ( 0.000 3.641 -3.684) 5.179 12.916 ( 0.000 -0.624 -0.280) 0.684 12.965 ( 0.000 -0.461 -4.293) 4.318 13.004 ( 0.000 3.908 4.156) 5.705 13.097 ( 0.000 4.083 -4.774) 6.281 13.437 ( 0.000 -1.331 3.363) 3.617 13.485 ( 0.000 -0.515 5.566) 5.589 13.504 ( 0.000 -2.128 -3.894) 4.437 13.598 ( 0.000 0.379 -6.244) 6.255 13.774 ( 0.000 -0.321 0.679) 0.751 13.803 ( 0.000 -0.122 -2.593) 2.596 13.804 ( -0.000 0.588 2.465) 2.534 13.862 ( 0.000 3.047 -3.869) 4.925 14.074 ( 0.000 -1.836 1.439) 2.333 14.124 ( 0.000 -0.588 -4.234) 4.275 14.277 ( 0.000 7.146 3.449) 7.935 14.339 ( 0.000 9.323 -3.329) 9.899 14.565 ( 0.000 -0.567 5.073) 5.104 14.699 ( 0.000 -2.002 -9.588) 9.795 14.782 ( 0.000 6.347 6.014) 8.744 14.899 ( 0.000 4.700 -7.123) 8.533 19.033 ( 0.000 0.463 14.207) 14.214 19.173 ( 0.000 7.585 18.930) 20.393 19.311 ( 0.000 -2.871 -15.374) 15.640 19.546 ( 0.000 9.047 -20.665) 22.558 20.548 ( 0.000 -14.012 22.020) 26.100 20.924 ( 0.000 2.786 14.738) 14.999 20.961 ( 0.000 -12.778 -22.233) 25.643 21.183 ( 0.000 -1.885 -13.419) 13.551 22.149 ( -0.000 -8.566 9.416) 12.729 22.156 ( 0.000 -7.478 9.917) 12.420 22.279 ( 0.000 -9.188 -4.653) 10.299 22.301 ( 0.000 -9.003 -6.005) 10.822 22.578 ( 0.000 1.232 3.415) 3.631 22.644 ( 0.000 -1.511 -3.994) 4.270 22.739 ( 0.000 9.247 6.721) 11.432 22.835 ( 0.000 4.948 -3.799) 6.238 22.957 ( 0.000 -2.000 0.485) 2.058 22.984 ( 0.000 -2.252 -2.284) 3.207 23.053 ( 0.000 -1.682 2.886) 3.341 23.118 ( 0.000 1.160 -3.522) 3.708 23.299 ( 0.000 0.515 3.415) 3.454 23.367 ( 0.000 3.615 -3.422) 4.978 23.452 ( 0.000 5.838 0.998) 5.923 23.469 ( 0.000 5.731 -0.761) 5.781 24.306 ( 0.000 -0.235 0.875) 0.906 24.315 ( -0.000 0.243 0.635) 0.680 24.325 ( -0.000 0.347 -0.785) 0.858 24.333 ( 0.000 0.371 -1.226) 1.281 24.502 ( 0.000 -2.620 3.472) 4.349 24.593 ( 0.000 -3.858 -6.169) 7.276 24.629 ( 0.000 2.865 4.271) 5.143 24.695 ( 0.000 1.403 -3.020) 3.329 25.037 ( 0.000 2.513 2.994) 3.909 25.082 ( 0.000 1.797 1.373) 2.262 25.100 ( 0.000 2.352 -3.704) 4.388 25.107 ( 0.000 0.595 -1.443) 1.561 25.357 ( 0.000 -0.106 2.783) 2.785 25.403 ( -0.000 -0.672 -2.154) 2.257 25.434 ( 0.000 -0.543 3.267) 3.312 25.477 ( 0.000 -1.867 -1.371) 2.316 ======================= Grid point 80 (31/36) ======================= q-point: ( 0.00 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 0.000 6.282 6.955) 9.372 1.285 ( 0.000 2.998 -1.871) 3.534 1.439 ( 0.000 5.423 4.024) 6.753 1.490 ( 0.000 1.936 2.699) 3.321 1.544 ( 0.000 1.802 3.039) 3.533 1.582 ( 0.000 2.380 -3.483) 4.218 1.671 ( 0.000 0.054 0.975) 0.976 1.704 ( 0.000 2.643 1.845) 3.223 1.750 ( 0.000 1.136 0.978) 1.499 1.750 ( 0.000 1.935 2.840) 3.437 1.842 ( 0.000 1.971 -0.940) 2.184 1.844 ( 0.000 3.010 -1.982) 3.604 1.945 ( 0.000 5.437 3.828) 6.650 1.969 ( 0.000 1.358 0.527) 1.457 2.011 ( 0.000 -0.382 -1.293) 1.348 2.026 ( 0.000 -1.234 -0.575) 1.361 2.105 ( 0.000 -1.963 -0.239) 1.977 2.143 ( 0.000 -1.775 -4.204) 4.563 2.199 ( 0.000 2.107 2.684) 3.412 2.220 ( 0.000 -1.661 -0.205) 1.674 2.238 ( 0.000 -1.262 5.810) 5.945 2.349 ( 0.000 -3.324 -0.909) 3.446 2.349 ( 0.000 -2.007 1.866) 2.741 2.401 ( 0.000 -1.992 -4.316) 4.753 2.535 ( 0.000 8.707 3.601) 9.422 2.588 ( 0.000 7.077 -4.987) 8.658 2.619 ( 0.000 -3.205 11.855) 12.280 2.707 ( 0.000 2.775 4.354) 5.163 2.883 ( 0.000 -2.327 -0.579) 2.398 2.892 ( 0.000 -1.278 6.532) 6.656 2.922 ( 0.000 3.332 -3.355) 4.728 3.014 ( 0.000 2.982 -6.130) 6.817 3.051 ( 0.000 0.563 8.250) 8.269 3.106 ( 0.000 3.507 3.091) 4.674 3.146 ( 0.000 5.462 2.243) 5.905 3.171 ( 0.000 -5.648 0.740) 5.696 3.304 ( 0.000 1.941 5.713) 6.033 3.349 ( 0.000 1.261 -4.587) 4.757 3.452 ( 0.000 6.535 -0.241) 6.539 3.452 ( 0.000 5.545 0.659) 5.584 3.501 ( 0.000 0.344 -1.914) 1.945 3.566 ( 0.000 -4.152 -3.359) 5.340 3.713 ( 0.000 5.154 3.046) 5.987 3.720 ( 0.000 3.703 6.846) 7.783 3.826 ( 0.000 1.641 -9.847) 9.983 3.862 ( 0.000 7.771 -1.086) 7.847 3.927 ( 0.000 -1.085 -4.249) 4.385 3.933 ( 0.000 2.572 -4.345) 5.049 4.007 ( 0.000 -4.299 -5.915) 7.313 4.073 ( 0.000 5.784 -6.647) 8.811 4.194 ( 0.000 4.666 0.559) 4.699 4.248 ( 0.000 2.684 -3.167) 4.151 4.365 ( 0.000 0.695 1.993) 2.111 4.424 ( 0.000 0.638 -2.258) 2.347 4.486 ( 0.000 0.925 2.828) 2.975 4.491 ( 0.000 -0.229 -1.316) 1.335 4.586 ( 0.000 -1.190 2.471) 2.742 4.704 ( 0.000 -0.063 -3.069) 3.070 4.777 ( 0.000 2.879 -3.476) 4.513 4.778 ( 0.000 3.413 0.098) 3.415 4.903 ( 0.000 -1.233 0.140) 1.241 4.908 ( 0.000 0.388 -0.958) 1.033 5.016 ( 0.000 -1.773 0.099) 1.776 5.017 ( 0.000 -2.010 0.386) 2.047 5.070 ( 0.000 -1.352 1.421) 1.961 5.087 ( 0.000 -2.207 -0.868) 2.371 5.306 ( 0.000 -2.057 4.548) 4.992 5.366 ( 0.000 -4.538 1.585) 4.807 5.456 ( 0.000 2.301 4.793) 5.316 5.510 ( 0.000 -1.557 -3.036) 3.412 5.659 ( 0.000 -2.793 1.446) 3.145 5.660 ( 0.000 -1.953 4.510) 4.915 5.768 ( 0.000 1.616 -2.987) 3.396 5.794 ( 0.000 0.736 -3.569) 3.644 5.865 ( 0.000 -4.431 -0.416) 4.450 5.910 ( 0.000 -5.054 -5.166) 7.227 6.100 ( 0.000 -1.197 3.490) 3.689 6.145 ( 0.000 -2.959 -0.775) 3.059 6.521 ( 0.000 5.710 3.329) 6.610 6.538 ( 0.000 1.512 0.437) 1.574 6.576 ( 0.000 8.300 1.783) 8.489 6.589 ( 0.000 1.954 3.019) 3.596 6.714 ( 0.000 6.984 -5.084) 8.639 6.788 ( 0.000 0.972 -8.920) 8.973 6.963 ( 0.000 10.663 5.894) 12.184 7.082 ( 0.000 10.339 -7.191) 12.594 7.441 ( 0.000 5.097 3.352) 6.101 7.499 ( 0.000 3.927 -2.075) 4.441 7.651 ( 0.000 -1.689 2.275) 2.833 7.677 ( 0.000 -0.319 -0.838) 0.897 7.945 ( 0.000 -4.525 4.151) 6.140 7.971 ( 0.000 0.567 1.496) 1.600 8.132 ( 0.000 -2.902 2.390) 3.760 8.148 ( 0.000 0.203 1.048) 1.068 8.165 ( 0.000 -4.401 0.864) 4.485 8.243 ( 0.000 -11.225 -8.044) 13.810 8.304 ( 0.000 -3.118 4.103) 5.153 8.354 ( 0.000 -2.375 -1.022) 2.586 8.464 ( 0.000 -0.744 5.165) 5.218 8.526 ( 0.000 -4.575 -2.195) 5.075 8.544 ( 0.000 -5.240 3.678) 6.402 8.571 ( 0.000 -6.260 0.824) 6.314 8.643 ( 0.000 -4.430 4.774) 6.513 8.713 ( 0.000 -3.893 0.797) 3.974 8.722 ( 0.000 -0.539 0.224) 0.584 8.761 ( 0.000 -5.227 -6.974) 8.716 8.855 ( 0.000 -1.524 0.442) 1.587 8.879 ( 0.000 -1.287 -1.859) 2.261 8.923 ( 0.000 -3.649 1.007) 3.786 8.977 ( 0.000 -5.201 -4.555) 6.914 9.349 ( 0.000 -1.976 1.434) 2.442 9.358 ( 0.000 -2.283 0.807) 2.421 10.787 ( 0.000 -3.729 2.036) 4.249 10.803 ( 0.000 -3.728 0.275) 3.738 10.999 ( 0.000 3.318 0.543) 3.362 11.004 ( 0.000 -0.332 0.024) 0.333 11.144 ( 0.000 -6.076 1.914) 6.370 11.216 ( 0.000 -4.872 -5.541) 7.378 11.403 ( 0.000 -3.724 1.280) 3.938 11.435 ( 0.000 -4.829 -2.666) 5.516 11.506 ( 0.000 -2.385 3.191) 3.983 11.546 ( 0.000 -2.763 -1.119) 2.981 11.832 ( 0.000 8.509 11.512) 14.315 12.038 ( 0.000 7.021 -9.570) 11.869 12.347 ( 0.000 -2.572 8.182) 8.577 12.461 ( 0.000 0.535 -1.755) 1.835 12.521 ( 0.000 2.732 0.922) 2.883 12.572 ( 0.000 0.460 -4.411) 4.435 12.630 ( 0.000 3.088 -2.938) 4.263 12.641 ( 0.000 3.430 -2.167) 4.058 12.877 ( 0.000 2.648 4.291) 5.042 12.882 ( 0.000 3.409 4.372) 5.544 12.970 ( 0.000 1.904 -2.893) 3.463 12.981 ( 0.000 1.885 -4.483) 4.863 13.103 ( 0.000 1.133 3.728) 3.897 13.154 ( 0.000 1.300 -1.681) 2.125 13.447 ( 0.000 -0.136 1.370) 1.376 13.455 ( 0.000 -0.093 2.730) 2.732 13.497 ( 0.000 0.389 2.694) 2.722 13.590 ( 0.000 -1.123 -5.059) 5.182 13.708 ( 0.000 0.853 4.996) 5.069 13.786 ( 0.000 -0.163 -2.065) 2.072 13.863 ( 0.000 1.832 -0.170) 1.840 13.889 ( 0.000 1.586 -3.252) 3.618 14.012 ( 0.000 -1.228 0.378) 1.285 14.067 ( 0.000 -1.336 -4.225) 4.431 14.483 ( 0.000 6.267 0.449) 6.284 14.531 ( 0.000 7.292 -4.272) 8.451 14.601 ( 0.000 4.521 1.389) 4.730 14.652 ( 0.000 4.340 -2.863) 5.199 14.900 ( 0.000 2.200 3.405) 4.053 14.957 ( 0.000 -0.359 -2.905) 2.927 19.069 ( 0.000 2.415 10.563) 10.836 19.268 ( 0.000 -3.323 -10.426) 10.943 19.368 ( 0.000 10.705 20.358) 23.001 19.750 ( 0.000 9.796 -18.551) 20.978 20.249 ( 0.000 -12.683 18.137) 22.131 20.644 ( 0.000 -14.059 -22.104) 26.196 20.942 ( 0.000 -0.847 8.911) 8.951 21.103 ( 0.000 -5.616 -8.412) 10.114 21.994 ( 0.000 -5.952 4.759) 7.621 21.998 ( 0.000 -7.402 2.561) 7.833 22.073 ( 0.000 -4.968 0.987) 5.065 22.142 ( 0.000 -6.485 -4.281) 7.770 22.601 ( 0.000 -0.940 0.350) 1.003 22.610 ( 0.000 -1.542 -0.833) 1.752 22.815 ( 0.000 3.249 1.350) 3.518 22.817 ( 0.000 1.532 1.303) 2.011 22.926 ( 0.000 1.519 9.313) 9.436 23.083 ( 0.000 1.049 -5.473) 5.572 23.241 ( 0.000 -0.112 -0.526) 0.538 23.247 ( 0.000 1.859 -2.540) 3.148 23.308 ( 0.000 -0.542 6.197) 6.221 23.421 ( 0.000 1.324 -5.272) 5.436 23.557 ( 0.000 3.767 -0.026) 3.767 23.558 ( 0.000 3.908 -0.214) 3.914 24.170 ( 0.000 -3.419 -1.173) 3.615 24.177 ( 0.000 -3.197 -1.599) 3.575 24.376 ( 0.000 1.074 0.405) 1.148 24.389 ( 0.000 0.611 -0.860) 1.055 24.462 ( 0.000 0.687 1.690) 1.824 24.519 ( 0.000 -2.092 -4.464) 4.930 24.696 ( 0.000 0.678 2.182) 2.285 24.718 ( 0.000 0.797 -0.420) 0.901 24.959 ( 0.000 -0.769 0.351) 0.845 24.964 ( 0.000 -1.593 -0.273) 1.617 25.190 ( 0.000 3.549 -0.294) 3.561 25.198 ( 0.000 3.018 -0.846) 3.134 25.357 ( 0.000 -0.824 1.545) 1.751 25.372 ( 0.000 -0.340 -0.031) 0.342 25.529 ( 0.000 1.389 1.084) 1.762 25.536 ( 0.000 2.469 0.289) 2.486 ======================= Grid point 81 (32/36) ======================= q-point: ( 0.25 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 6.642 1.806 3.937) 7.929 1.320 ( 2.797 2.482 -0.697) 3.804 1.468 ( 1.931 2.669 3.595) 4.876 1.498 ( 1.122 1.367 1.965) 2.644 1.573 ( 1.739 3.560 0.282) 3.972 1.593 ( 1.134 2.308 -1.784) 3.130 1.652 ( -1.178 0.806 3.655) 3.924 1.683 ( -2.565 2.807 1.811) 4.211 1.743 ( 0.086 1.848 0.442) 1.902 1.768 ( 0.869 3.065 -0.698) 3.261 1.833 ( -1.348 1.926 0.108) 2.353 1.856 ( 0.363 2.379 -3.119) 3.940 1.974 ( 2.283 2.523 3.334) 4.764 1.986 ( -0.061 0.370 3.189) 3.211 2.019 ( 2.794 1.302 0.490) 3.121 2.059 ( 2.696 -0.595 -1.121) 2.980 2.104 ( -0.995 -1.560 0.778) 2.008 2.138 ( 2.970 0.561 -1.318) 3.298 2.184 ( -1.399 2.866 2.487) 4.044 2.235 ( 1.569 -0.155 -1.315) 2.053 2.307 ( 5.675 -0.437 2.240) 6.117 2.340 ( 2.627 -1.891 -0.157) 3.241 2.380 ( 1.375 -1.166 1.609) 2.417 2.416 ( 1.522 -0.233 -0.700) 1.691 2.516 ( -3.012 7.864 -0.946) 8.474 2.587 ( 4.527 4.279 -3.664) 7.227 2.634 ( 0.986 -1.470 13.425) 13.541 2.775 ( 3.045 1.696 1.262) 3.707 2.856 ( -1.024 -0.074 8.019) 8.084 2.890 ( -2.172 0.065 4.877) 5.339 2.930 ( 1.392 -1.137 0.946) 2.031 2.996 ( 4.359 1.578 -2.769) 5.400 3.086 ( -2.966 1.388 2.769) 4.289 3.145 ( 1.616 0.996 -0.477) 1.957 3.158 ( 3.222 4.647 -2.862) 6.339 3.199 ( -1.433 1.545 -2.382) 3.181 3.287 ( 0.496 0.777 2.572) 2.732 3.309 ( -3.795 1.501 1.803) 4.461 3.371 ( -4.816 -1.652 1.721) 5.375 3.432 ( -5.267 2.631 -0.202) 5.891 3.497 ( -1.256 3.606 -2.385) 4.502 3.581 ( 2.892 4.987 -4.007) 7.021 3.627 ( -2.323 3.726 2.796) 5.206 3.724 ( -3.689 0.638 -2.291) 4.389 3.792 ( -4.203 5.021 -2.778) 7.113 3.840 ( -4.146 0.336 -5.574) 6.955 3.871 ( -4.886 2.272 -0.352) 5.400 3.938 ( 2.215 2.403 0.099) 3.270 4.015 ( -0.658 -0.304 -1.363) 1.544 4.086 ( 2.774 0.236 -4.225) 5.060 4.193 ( -5.409 1.938 2.059) 6.104 4.231 ( 0.166 1.253 -2.690) 2.973 4.278 ( -3.598 1.545 -3.394) 5.181 4.327 ( -5.406 0.341 -4.831) 7.258 4.425 ( -3.391 0.484 4.361) 5.545 4.533 ( -0.372 -1.236 -3.643) 3.865 4.616 ( 3.311 2.151 2.458) 4.651 4.704 ( 0.339 5.595 -3.771) 6.755 4.744 ( -1.772 2.817 -0.304) 3.342 4.775 ( -0.098 1.316 -3.153) 3.418 4.924 ( 1.255 -0.290 1.369) 1.879 4.940 ( 1.229 -1.290 0.554) 1.865 4.981 ( -1.366 -2.888 1.092) 3.376 5.019 ( -0.829 -1.429 -1.740) 2.400 5.085 ( 0.832 -0.874 0.881) 1.494 5.115 ( 1.607 -1.164 -1.450) 2.457 5.307 ( -0.018 -1.609 4.825) 5.086 5.384 ( 1.483 -3.935 -0.731) 4.268 5.488 ( 3.450 1.875 4.947) 6.316 5.530 ( 1.707 -1.406 -0.380) 2.244 5.615 ( -0.391 -1.016 0.395) 1.158 5.672 ( -2.784 -1.109 -3.545) 4.642 5.769 ( 2.058 -1.381 4.187) 4.866 5.810 ( -1.311 -2.964 0.461) 3.273 5.900 ( 2.900 -3.277 -0.083) 4.377 5.958 ( 4.941 -2.971 -4.293) 7.188 6.079 ( -2.393 -2.362 1.217) 3.576 6.140 ( 0.927 -1.287 -4.099) 4.395 6.451 ( -6.340 5.439 5.936) 10.248 6.519 ( -0.503 4.185 -0.357) 4.230 6.603 ( 4.239 3.939 2.385) 6.259 6.659 ( 2.444 4.592 2.885) 5.948 6.731 ( 1.846 7.595 -6.877) 10.411 6.785 ( -0.473 3.480 -8.812) 9.486 7.016 ( 5.390 8.329 6.249) 11.725 7.132 ( 5.159 8.135 -6.369) 11.548 7.330 ( -9.141 4.606 4.507) 11.184 7.413 ( -7.611 4.423 -4.241) 9.771 7.713 ( 5.206 -2.126 3.746) 6.757 7.761 ( 6.122 -0.970 -1.556) 6.390 7.903 ( -3.669 -6.126 6.453) 9.625 7.971 ( -1.895 -2.637 -0.217) 3.254 8.120 ( 1.064 -0.695 0.684) 1.443 8.141 ( 0.516 -0.491 -1.496) 1.657 8.191 ( 2.055 -2.376 1.627) 3.537 8.253 ( 0.537 -4.389 -4.123) 6.046 8.304 ( -1.758 -3.133 0.146) 3.595 8.319 ( -3.083 -1.503 -1.148) 3.616 8.467 ( -0.262 -2.863 6.099) 6.743 8.508 ( -1.228 -4.879 2.212) 5.496 8.540 ( -0.202 -6.937 2.617) 7.417 8.570 ( 1.999 -5.744 0.088) 6.083 8.644 ( -0.782 -2.887 4.763) 5.624 8.713 ( -0.671 -1.137 0.774) 1.530 8.761 ( 3.609 -5.779 -1.694) 7.021 8.789 ( 2.712 -3.258 -3.609) 5.568 8.860 ( 0.024 -4.560 -0.234) 4.566 8.900 ( -0.130 -3.142 -4.025) 5.108 8.935 ( 2.430 -2.105 1.066) 3.387 8.978 ( 0.930 -4.026 -3.503) 5.417 9.309 ( -3.406 -1.772 2.580) 4.625 9.336 ( -2.398 -2.714 -0.154) 3.625 10.813 ( 1.866 -3.355 2.492) 4.577 10.828 ( 3.184 -3.163 0.938) 4.585 10.964 ( -2.404 0.756 0.740) 2.627 10.995 ( -2.293 0.448 -2.211) 3.217 11.148 ( 0.424 -5.904 1.723) 6.165 11.195 ( -0.904 -5.383 -3.149) 6.302 11.337 ( -5.501 -0.955 2.011) 5.934 11.379 ( -3.195 -0.660 -2.084) 3.872 11.555 ( 2.274 -3.854 2.031) 4.914 11.598 ( 3.734 -4.686 -2.888) 6.652 11.844 ( 0.999 8.450 11.606) 14.391 12.058 ( 1.635 7.934 -10.877) 13.563 12.348 ( 0.144 -2.977 8.189) 8.714 12.448 ( -0.507 0.038 -1.844) 1.912 12.519 ( -0.016 2.785 1.557) 3.191 12.568 ( -0.655 1.665 -3.606) 4.026 12.615 ( -0.707 3.444 0.711) 3.587 12.677 ( 2.199 -0.198 -5.529) 5.954 12.865 ( -0.719 3.755 5.680) 6.847 12.897 ( 1.035 1.568 3.056) 3.587 12.961 ( -0.625 2.305 -3.082) 3.899 12.980 ( -0.161 1.695 -4.512) 4.822 13.091 ( -0.993 2.018 4.531) 5.058 13.159 ( 0.270 1.528 -2.507) 2.949 13.429 ( -1.017 -0.325 2.451) 2.674 13.459 ( 0.314 -0.439 2.305) 2.367 13.491 ( -0.876 -0.274 2.344) 2.517 13.593 ( 0.083 -0.880 -5.381) 5.453 13.737 ( 2.662 0.542 3.545) 4.466 13.787 ( 0.491 -0.130 -1.838) 1.907 13.843 ( -1.434 0.819 2.399) 2.913 13.901 ( 0.195 1.178 -2.112) 2.426 14.033 ( 1.575 -0.693 -0.984) 1.983 14.091 ( 2.428 -0.628 -6.226) 6.712 14.454 ( -2.468 6.426 3.055) 7.531 14.531 ( -0.048 7.804 -4.729) 9.125 14.600 ( 0.017 3.855 2.288) 4.482 14.674 ( 1.788 2.593 -5.433) 6.280 14.891 ( -0.803 2.531 4.118) 4.901 14.958 ( 0.062 0.294 -3.298) 3.312 19.068 ( -0.071 2.455 10.382) 10.669 19.262 ( -0.465 -2.942 -10.081) 10.512 19.368 ( 0.013 10.673 20.407) 23.029 19.751 ( 0.097 9.774 -18.616) 21.026 20.251 ( 0.146 -12.895 18.414) 22.481 20.651 ( 0.605 -14.600 -22.440) 26.778 20.940 ( -0.160 -0.736 8.934) 8.966 21.101 ( -0.146 -5.517 -8.382) 10.036 22.004 ( 0.665 -5.622 3.890) 6.869 22.008 ( 1.024 -6.120 5.023) 7.983 22.074 ( 0.167 -6.380 -0.600) 6.410 22.135 ( -0.765 -6.703 -4.345) 8.024 22.600 ( -0.132 -0.286 0.607) 0.684 22.612 ( 0.136 -1.374 -0.889) 1.642 22.832 ( 1.931 2.331 2.722) 4.071 22.848 ( 3.107 1.477 0.704) 3.512 22.928 ( 0.320 1.692 8.018) 8.201 23.056 ( -3.494 0.626 -4.201) 5.500 23.133 ( -8.341 0.648 1.257) 8.460 23.191 ( -4.530 1.663 -4.459) 6.570 23.310 ( 0.036 0.010 5.420) 5.420 23.425 ( 0.189 1.260 -5.662) 5.804 23.554 ( -0.017 3.748 0.776) 3.827 23.568 ( 0.507 3.872 -0.624) 3.954 24.225 ( 4.580 -2.468 -0.538) 5.230 24.234 ( 5.234 -2.236 -1.531) 5.894 24.363 ( -1.525 0.842 0.244) 1.759 24.376 ( -1.569 0.425 -1.001) 1.909 24.465 ( 0.263 0.152 1.465) 1.496 24.519 ( 0.027 -2.347 -4.419) 5.004 24.688 ( -0.660 1.404 2.706) 3.119 24.721 ( 0.123 0.887 -1.041) 1.373 24.996 ( 3.873 -1.008 0.682) 4.059 25.009 ( 4.306 -1.776 -0.700) 4.710 25.162 ( -2.877 2.330 0.678) 3.764 25.187 ( -1.615 2.552 -1.894) 3.565 25.372 ( 1.634 -0.611 1.325) 2.191 25.379 ( 1.215 0.182 0.421) 1.299 25.493 ( -3.462 1.779 1.370) 4.127 25.507 ( -2.883 2.773 -0.172) 4.004 ======================= Grid point 82 (33/36) ======================= q-point: (-0.50 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 0.000 -2.036 2.220) 3.012 1.371 ( 0.000 2.288 -2.893) 3.689 1.490 ( 0.000 -0.785 3.390) 3.480 1.511 ( 0.000 1.422 1.300) 1.927 1.590 ( -0.000 1.687 3.048) 3.484 1.601 ( 0.000 4.033 2.786) 4.902 1.628 ( 0.000 0.721 -0.176) 0.742 1.667 ( 0.000 4.811 -1.428) 5.018 1.732 ( 0.000 5.371 4.034) 6.717 1.797 ( 0.000 1.113 0.546) 1.240 1.816 ( 0.000 1.014 -2.243) 2.462 1.832 ( 0.000 2.827 -4.993) 5.738 1.980 ( 0.000 -0.415 6.287) 6.301 2.009 ( 0.000 1.054 2.957) 3.139 2.054 ( 0.000 0.080 -0.317) 0.327 2.059 ( 0.000 1.704 -2.103) 2.707 2.114 ( 0.000 -0.532 1.838) 1.914 2.160 ( 0.000 2.726 4.067) 4.896 2.185 ( 0.000 0.724 -4.462) 4.520 2.256 ( 0.000 2.254 -3.475) 4.142 2.360 ( -0.000 -0.955 4.639) 4.736 2.384 ( -0.000 1.191 1.513) 1.926 2.413 ( -0.000 4.247 -1.352) 4.457 2.423 ( 0.000 2.496 -3.034) 3.929 2.595 ( 0.000 1.045 9.170) 9.229 2.618 ( -0.000 -1.993 10.921) 11.102 2.687 ( -0.000 0.313 0.245) 0.397 2.766 ( 0.000 6.612 -6.488) 9.263 2.835 ( -0.000 -4.163 7.379) 8.472 2.850 ( 0.000 3.828 8.628) 9.439 2.995 ( -0.000 1.186 -2.772) 3.015 3.004 ( 0.000 -2.126 -2.062) 2.962 3.061 ( 0.000 2.005 6.172) 6.490 3.107 ( -0.000 1.265 0.823) 1.510 3.177 ( 0.000 7.175 0.073) 7.176 3.183 ( 0.000 5.583 -6.184) 8.331 3.263 ( 0.000 -0.885 5.516) 5.586 3.282 ( -0.000 -0.333 0.269) 0.428 3.354 ( -0.000 -4.464 -3.003) 5.380 3.369 ( 0.000 0.031 -7.230) 7.230 3.450 ( 0.000 6.359 3.885) 7.452 3.615 ( 0.000 -2.828 3.105) 4.200 3.633 ( 0.000 9.698 -6.326) 11.579 3.686 ( 0.000 0.853 -3.291) 3.400 3.751 ( -0.000 2.514 -1.402) 2.878 3.773 ( 0.000 5.506 4.208) 6.930 3.803 ( 0.000 0.612 -6.910) 6.937 3.915 ( 0.000 -3.390 -5.641) 6.581 4.089 ( -0.000 -2.101 4.474) 4.943 4.103 ( 0.000 2.595 8.024) 8.433 4.125 ( 0.000 1.037 -0.691) 1.246 4.169 ( 0.000 -3.777 -2.811) 4.708 4.244 ( 0.000 1.568 -7.756) 7.913 4.352 ( 0.000 4.783 -9.691) 10.807 4.368 ( -0.000 1.890 6.225) 6.505 4.510 ( 0.000 1.046 -5.403) 5.503 4.688 ( -0.000 5.650 0.678) 5.691 4.697 ( 0.000 0.575 1.395) 1.509 4.710 ( -0.000 5.631 -0.989) 5.717 4.782 ( 0.000 2.182 -6.545) 6.899 4.928 ( 0.000 -4.051 3.726) 5.504 4.942 ( 0.000 -2.105 3.208) 3.837 4.992 ( 0.000 -0.969 -2.009) 2.231 4.996 ( -0.000 -1.409 -2.920) 3.242 5.091 ( 0.000 -0.290 1.129) 1.166 5.128 ( 0.000 -0.324 -1.944) 1.970 5.306 ( 0.000 -1.031 5.090) 5.193 5.398 ( 0.000 -3.010 -2.777) 4.096 5.547 ( 0.000 -1.444 3.611) 3.889 5.549 ( -0.000 1.250 4.966) 5.121 5.621 ( 0.000 -0.315 -2.197) 2.220 5.628 ( -0.000 0.824 -3.598) 3.691 5.775 ( 0.000 -4.754 2.705) 5.470 5.793 ( 0.000 -5.462 -0.361) 5.474 5.958 ( 0.000 -1.394 4.994) 5.185 6.005 ( -0.000 -3.511 3.011) 4.625 6.032 ( 0.000 -1.412 -2.572) 2.934 6.179 ( 0.000 0.113 -16.035) 16.036 6.369 ( 0.000 3.095 13.219) 13.576 6.517 ( 0.000 5.069 -2.159) 5.510 6.661 ( -0.000 5.265 0.687) 5.309 6.668 ( 0.000 5.646 4.765) 7.387 6.756 ( -0.000 5.525 -4.397) 7.061 6.776 ( 0.000 8.044 -11.766) 14.253 7.130 ( 0.000 3.274 7.284) 7.986 7.176 ( -0.000 7.450 4.863) 8.897 7.242 ( 0.000 1.264 -4.431) 4.608 7.280 ( 0.000 8.903 -6.752) 11.173 7.787 ( 0.000 -0.841 2.829) 2.951 7.835 ( -0.000 -9.115 8.798) 12.668 7.849 ( 0.000 -0.474 -3.632) 3.663 7.926 ( 0.000 -5.828 -0.049) 5.828 8.144 ( 0.000 -1.091 0.275) 1.125 8.165 ( 0.000 0.352 -1.668) 1.705 8.231 ( 0.000 -0.605 0.252) 0.655 8.246 ( -0.000 0.384 0.943) 1.018 8.254 ( 0.000 1.384 0.059) 1.385 8.286 ( 0.000 -3.451 -5.744) 6.701 8.455 ( 0.000 -6.565 6.098) 8.960 8.503 ( 0.000 -7.487 1.124) 7.570 8.548 ( 0.000 -4.544 5.660) 7.258 8.604 ( 0.000 -4.563 0.234) 4.569 8.627 ( 0.000 -3.189 5.572) 6.420 8.699 ( 0.000 -1.334 -0.091) 1.337 8.815 ( -0.000 -6.517 -1.020) 6.596 8.818 ( 0.000 -4.179 0.223) 4.185 8.863 ( -0.000 -6.287 -3.844) 7.369 8.868 ( 0.000 -1.861 -4.388) 4.766 8.972 ( 0.000 -2.780 0.025) 2.780 9.001 ( 0.000 -2.909 -3.230) 4.347 9.266 ( 0.000 -1.717 3.378) 3.789 9.304 ( 0.000 -2.961 -0.358) 2.983 10.835 ( 0.000 -2.545 4.919) 5.539 10.893 ( 0.000 -2.091 3.639) 4.197 10.925 ( 0.000 -1.543 -4.678) 4.926 10.950 ( 0.000 -0.037 -2.575) 2.575 11.150 ( 0.000 -7.399 2.266) 7.739 11.205 ( -0.000 -7.709 -3.527) 8.477 11.266 ( 0.000 3.993 4.320) 5.883 11.343 ( 0.000 2.211 -3.553) 4.185 11.577 ( 0.000 -4.248 2.472) 4.915 11.634 ( 0.000 -4.924 -4.176) 6.456 11.856 ( 0.000 8.504 11.866) 14.598 12.076 ( 0.000 8.504 -11.733) 14.491 12.349 ( 0.000 -2.922 7.816) 8.344 12.451 ( 0.000 -1.353 -2.919) 3.218 12.519 ( 0.000 2.997 2.245) 3.744 12.558 ( 0.000 2.744 -1.852) 3.311 12.606 ( 0.000 2.411 2.021) 3.146 12.700 ( 0.000 -2.044 -6.778) 7.080 12.856 ( 0.000 4.223 6.359) 7.634 12.909 ( 0.000 0.132 2.787) 2.790 12.955 ( 0.000 3.259 -3.869) 5.059 12.978 ( 0.000 1.149 -4.223) 4.377 13.079 ( 0.000 2.976 5.273) 6.055 13.161 ( 0.000 1.852 -3.197) 3.694 13.420 ( 0.000 -0.499 2.929) 2.971 13.470 ( -0.000 -0.553 7.277) 7.298 13.472 ( 0.000 -1.051 -2.843) 3.031 13.592 ( 0.000 -0.794 -5.746) 5.801 13.774 ( 0.000 0.221 0.699) 0.733 13.798 ( 0.000 -0.345 -1.907) 1.938 13.820 ( -0.000 0.855 6.136) 6.195 13.899 ( 0.000 0.456 -1.147) 1.235 14.049 ( 0.000 -0.531 -1.247) 1.355 14.124 ( 0.000 0.090 -9.243) 9.243 14.424 ( 0.000 6.427 6.080) 8.847 14.530 ( 0.000 8.370 -5.124) 9.814 14.601 ( 0.000 3.022 2.746) 4.083 14.694 ( 0.000 0.936 -7.491) 7.550 14.882 ( 0.000 3.064 4.997) 5.862 14.958 ( 0.000 0.924 -3.673) 3.787 19.067 ( 0.000 2.495 10.203) 10.503 19.257 ( 0.000 -2.600 -9.786) 10.126 19.368 ( 0.000 10.666 20.490) 23.100 19.752 ( 0.000 9.754 -18.683) 21.076 20.252 ( 0.000 -13.109 18.692) 22.830 20.658 ( 0.000 -15.135 -22.769) 27.340 20.938 ( 0.000 -0.622 8.957) 8.978 21.099 ( 0.000 -5.413 -8.347) 9.949 22.012 ( 0.000 -4.544 4.554) 6.433 22.020 ( 0.000 -5.063 6.644) 8.354 22.079 ( 0.000 -8.389 -2.845) 8.858 22.123 ( 0.000 -6.856 -4.444) 8.170 22.598 ( 0.000 0.308 0.853) 0.907 22.613 ( 0.000 -1.151 -0.958) 1.497 22.861 ( 0.000 1.635 6.125) 6.340 22.918 ( -0.000 -1.157 2.831) 3.058 22.927 ( 0.000 3.916 0.923) 4.024 22.987 ( 0.000 1.119 -4.018) 4.171 23.024 ( 0.000 0.452 4.389) 4.412 23.152 ( 0.000 2.068 -6.215) 6.550 23.310 ( 0.000 0.242 5.248) 5.253 23.427 ( 0.000 1.177 -5.976) 6.091 23.554 ( 0.000 3.744 1.208) 3.934 23.572 ( 0.000 3.876 -0.770) 3.952 24.291 ( 0.000 -1.330 0.907) 1.610 24.318 ( -0.000 0.072 0.483) 0.488 24.323 ( 0.000 -0.922 -2.232) 2.415 24.338 ( 0.000 0.101 -1.562) 1.565 24.468 ( 0.000 -0.372 1.227) 1.282 24.519 ( 0.000 -2.578 -4.349) 5.056 24.681 ( 0.000 2.044 3.125) 3.734 24.722 ( 0.000 1.101 -1.513) 1.871 25.065 ( -0.000 -2.064 0.460) 2.115 25.081 ( 0.000 -2.405 -1.314) 2.741 25.099 ( 0.000 2.611 2.445) 3.577 25.152 ( 0.000 1.845 -3.044) 3.560 25.402 ( 0.000 -1.811 1.842) 2.583 25.419 ( 0.000 -2.630 -0.075) 2.631 25.429 ( -0.000 5.282 2.337) 5.776 25.462 ( -0.000 4.757 -1.094) 4.881 ======================= Grid point 85 (34/36) ======================= q-point: ( 0.00 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 0.000 2.994 0.312) 3.010 1.309 ( 0.000 -0.478 -3.321) 3.355 1.506 ( 0.000 1.575 1.627) 2.264 1.510 ( 0.000 0.599 1.677) 1.781 1.581 ( 0.000 0.569 0.259) 0.625 1.592 ( 0.000 -0.901 -1.085) 1.410 1.718 ( 0.000 1.646 2.876) 3.314 1.744 ( 0.000 -1.698 1.693) 2.398 1.778 ( 0.000 3.241 2.498) 4.092 1.797 ( 0.000 2.848 0.495) 2.891 1.885 ( 0.000 -1.234 -0.017) 1.234 1.891 ( 0.000 1.997 1.659) 2.596 1.950 ( 0.000 2.307 1.499) 2.751 1.962 ( 0.000 -0.997 -0.305) 1.042 2.013 ( 0.000 0.532 0.984) 1.118 2.023 ( 0.000 0.565 0.606) 0.828 2.065 ( 0.000 -0.009 1.478) 1.478 2.106 ( 0.000 -2.470 -0.807) 2.599 2.197 ( 0.000 -0.606 1.206) 1.350 2.210 ( 0.000 -2.159 2.313) 3.164 2.235 ( 0.000 0.141 0.614) 0.630 2.254 ( 0.000 -3.504 1.291) 3.734 2.323 ( 0.000 1.264 3.706) 3.915 2.358 ( 0.000 -1.696 0.544) 1.781 2.546 ( 0.000 -1.218 8.315) 8.403 2.564 ( 0.000 -2.986 4.001) 4.993 2.738 ( 0.000 5.463 4.040) 6.795 2.767 ( 0.000 -1.481 2.120) 2.586 2.828 ( 0.000 -0.756 -0.698) 1.029 2.886 ( 0.000 0.502 -2.882) 2.925 2.951 ( 0.000 0.450 2.803) 2.839 2.999 ( 0.000 -5.317 -1.151) 5.440 3.100 ( 0.000 3.511 -3.596) 5.026 3.119 ( 0.000 2.004 -4.030) 4.501 3.183 ( 0.000 4.062 0.038) 4.062 3.235 ( 0.000 0.258 -4.609) 4.616 3.336 ( 0.000 2.389 5.395) 5.901 3.362 ( 0.000 1.493 3.618) 3.914 3.449 ( 0.000 -2.452 4.686) 5.288 3.473 ( 0.000 -2.335 -0.714) 2.442 3.575 ( 0.000 2.262 -5.698) 6.131 3.589 ( 0.000 0.259 -7.213) 7.218 3.737 ( 0.000 -1.859 -0.969) 2.096 3.744 ( 0.000 -4.300 -3.406) 5.485 3.819 ( 0.000 4.902 3.691) 6.136 3.891 ( 0.000 -1.489 -3.471) 3.777 4.046 ( 0.000 7.548 1.189) 7.641 4.055 ( 0.000 5.445 -1.204) 5.576 4.156 ( 0.000 11.387 0.624) 11.404 4.198 ( 0.000 4.577 -3.106) 5.531 4.306 ( 0.000 1.930 -1.668) 2.551 4.311 ( 0.000 3.746 -3.697) 5.263 4.402 ( 0.000 2.134 0.763) 2.266 4.426 ( 0.000 -0.222 1.236) 1.256 4.476 ( 0.000 -0.890 -3.280) 3.398 4.490 ( 0.000 -1.171 -2.146) 2.445 4.575 ( 0.000 1.147 1.597) 1.966 4.645 ( 0.000 -4.429 -4.767) 6.507 4.810 ( 0.000 0.318 3.256) 3.271 4.814 ( 0.000 0.289 2.969) 2.983 4.870 ( 0.000 -1.123 2.158) 2.432 4.883 ( 0.000 -1.842 -0.294) 1.865 4.956 ( 0.000 -2.543 -0.451) 2.583 4.962 ( 0.000 -2.619 -1.726) 3.137 5.085 ( 0.000 1.469 1.872) 2.379 5.103 ( 0.000 1.067 -0.357) 1.125 5.305 ( 0.000 1.784 -0.472) 1.846 5.315 ( 0.000 0.589 1.103) 1.251 5.492 ( 0.000 0.378 1.820) 1.859 5.507 ( 0.000 1.704 3.064) 3.506 5.611 ( 0.000 -1.705 1.511) 2.278 5.615 ( 0.000 -2.701 3.065) 4.085 5.726 ( 0.000 -2.586 -3.520) 4.368 5.774 ( 0.000 -5.653 -6.142) 8.347 5.852 ( 0.000 2.911 -0.276) 2.925 5.860 ( 0.000 2.870 -1.659) 3.315 6.050 ( 0.000 -3.074 0.500) 3.115 6.054 ( 0.000 -4.287 0.547) 4.322 6.584 ( 0.000 2.075 -0.786) 2.219 6.593 ( 0.000 1.583 -0.944) 1.843 6.653 ( 0.000 3.164 3.363) 4.617 6.684 ( 0.000 1.431 1.926) 2.399 6.805 ( 0.000 1.018 -4.749) 4.856 6.810 ( 0.000 1.597 -4.319) 4.605 7.226 ( 0.000 12.520 4.055) 13.160 7.307 ( 0.000 8.024 -4.159) 9.037 7.502 ( 0.000 0.203 1.630) 1.642 7.512 ( 0.000 -2.301 0.507) 2.357 7.650 ( 0.000 1.612 3.252) 3.630 7.698 ( 0.000 0.485 -1.000) 1.111 7.776 ( 0.000 -5.516 4.063) 6.851 7.872 ( 0.000 -8.883 -4.141) 9.801 8.035 ( 0.000 -3.575 1.991) 4.092 8.052 ( 0.000 -5.180 -1.269) 5.334 8.192 ( 0.000 3.081 -0.411) 3.108 8.201 ( 0.000 2.501 -0.934) 2.670 8.268 ( 0.000 0.001 1.556) 1.556 8.300 ( 0.000 -2.450 -1.864) 3.078 8.397 ( 0.000 -2.983 2.215) 3.716 8.413 ( 0.000 -1.402 0.797) 1.613 8.454 ( 0.000 -4.461 2.343) 5.039 8.476 ( 0.000 -4.641 0.049) 4.641 8.608 ( 0.000 0.904 1.844) 2.054 8.626 ( 0.000 -1.480 -0.819) 1.691 8.729 ( 0.000 0.493 -1.256) 1.349 8.729 ( 0.000 -0.160 0.560) 0.583 8.808 ( 0.000 -1.330 1.446) 1.965 8.838 ( 0.000 -2.895 -2.499) 3.825 8.888 ( 0.000 -0.334 -0.993) 1.048 8.901 ( 0.000 -1.781 -2.414) 3.000 9.318 ( 0.000 -0.820 1.599) 1.797 9.321 ( 0.000 -1.104 1.390) 1.775 10.734 ( 0.000 -1.181 1.254) 1.723 10.741 ( 0.000 -1.858 0.490) 1.922 10.950 ( 0.000 -2.539 -1.135) 2.781 10.959 ( 0.000 -3.448 -1.999) 3.986 11.169 ( 0.000 5.137 1.567) 5.371 11.208 ( 0.000 1.875 -1.804) 2.602 11.321 ( 0.000 -3.517 -1.117) 3.690 11.327 ( 0.000 -4.668 -2.638) 5.361 11.484 ( 0.000 0.077 2.462) 2.464 11.502 ( 0.000 -1.512 0.592) 1.623 12.011 ( 0.000 7.704 10.761) 13.235 12.120 ( 0.000 -1.239 3.482) 3.696 12.332 ( 0.000 2.792 -2.879) 4.010 12.424 ( 0.000 -4.116 -7.780) 8.801 12.563 ( 0.000 1.120 0.260) 1.150 12.569 ( 0.000 0.154 -1.003) 1.015 12.690 ( 0.000 1.707 -1.064) 2.012 12.693 ( 0.000 1.325 -1.229) 1.807 12.923 ( 0.000 1.540 3.593) 3.909 12.932 ( 0.000 0.979 2.993) 3.149 12.999 ( 0.000 0.807 -2.127) 2.275 13.004 ( 0.000 0.345 -2.842) 2.863 13.134 ( 0.000 1.896 3.150) 3.676 13.164 ( 0.000 -0.533 0.143) 0.552 13.450 ( 0.000 0.290 2.249) 2.267 13.455 ( 0.000 -0.108 2.988) 2.990 13.514 ( 0.000 1.417 0.358) 1.461 13.554 ( 0.000 -2.095 -2.578) 3.322 13.730 ( 0.000 1.304 4.236) 4.432 13.763 ( 0.000 -1.686 1.476) 2.241 13.895 ( 0.000 1.059 -0.389) 1.128 13.906 ( 0.000 0.040 -0.924) 0.925 14.013 ( 0.000 0.977 -4.422) 4.529 14.038 ( 0.000 -1.333 -5.677) 5.832 14.589 ( 0.000 3.723 1.983) 4.218 14.623 ( 0.000 1.004 1.107) 1.495 14.686 ( 0.000 3.561 -4.098) 5.429 14.718 ( 0.000 1.073 -4.423) 4.551 14.925 ( 0.000 0.481 2.489) 2.535 14.938 ( 0.000 -1.009 0.816) 1.298 19.128 ( 0.000 3.126 4.520) 5.496 19.197 ( 0.000 -3.396 -2.651) 4.308 19.608 ( 0.000 11.873 20.634) 23.807 19.830 ( 0.000 -6.566 11.589) 13.319 20.130 ( 0.000 5.674 -12.802) 14.003 20.355 ( 0.000 -13.102 -22.087) 25.681 20.934 ( 0.000 0.783 2.518) 2.637 20.990 ( 0.000 -4.468 -3.368) 5.595 21.897 ( 0.000 -2.437 -0.062) 2.437 21.897 ( 0.000 -2.418 -0.179) 2.425 22.025 ( 0.000 -0.521 2.145) 2.207 22.046 ( 0.000 -2.673 0.022) 2.673 22.587 ( 0.000 -0.334 -0.437) 0.550 22.589 ( 0.000 -0.532 -0.700) 0.879 22.832 ( 0.000 0.165 3.973) 3.976 22.833 ( 0.000 -0.036 3.775) 3.775 23.008 ( 0.000 4.380 6.559) 7.887 23.075 ( 0.000 -1.837 1.169) 2.177 23.243 ( 0.000 0.409 0.346) 0.536 23.259 ( 0.000 -0.947 0.677) 1.164 23.335 ( 0.000 3.417 -3.687) 5.027 23.405 ( 0.000 -2.582 -7.139) 7.592 23.610 ( 0.000 1.321 -0.145) 1.329 23.611 ( 0.000 1.227 -0.302) 1.264 24.117 ( 0.000 -1.277 -1.700) 2.126 24.121 ( 0.000 -1.623 -2.056) 2.619 24.395 ( 0.000 0.627 -0.264) 0.681 24.400 ( 0.000 0.228 -0.637) 0.676 24.476 ( 0.000 0.609 -0.183) 0.636 24.489 ( 0.000 -0.821 -1.710) 1.897 24.719 ( 0.000 1.037 1.833) 2.105 24.730 ( 0.000 0.072 0.563) 0.567 24.944 ( 0.000 -0.410 -0.014) 0.411 24.945 ( 0.000 -0.441 -0.087) 0.449 25.234 ( 0.000 0.566 0.357) 0.670 25.238 ( 0.000 0.540 -0.409) 0.677 25.347 ( 0.000 0.063 0.058) 0.086 25.349 ( 0.000 -0.460 0.016) 0.460 25.573 ( 0.000 1.654 1.255) 2.077 25.579 ( 0.000 1.133 0.569) 1.267 ======================= Grid point 86 (35/36) ======================= q-point: ( 0.25 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 0.357 0.340 1.955) 2.016 1.340 ( 2.795 -0.178 -3.385) 4.393 1.486 ( -1.442 -0.064 2.669) 3.034 1.511 ( -0.563 0.190 0.275) 0.655 1.595 ( 1.295 -0.029 0.888) 1.571 1.617 ( 1.339 0.021 -0.839) 1.580 1.713 ( -1.039 2.445 4.023) 4.822 1.755 ( 0.657 1.247 0.388) 1.462 1.773 ( 1.589 2.162 0.838) 2.811 1.808 ( 0.876 0.935 -0.592) 1.411 1.867 ( -1.845 -0.415 1.627) 2.495 1.907 ( -1.213 1.392 -1.736) 2.534 1.977 ( 2.890 0.646 2.158) 3.665 1.999 ( 1.332 -0.666 1.733) 2.286 2.018 ( 0.708 3.346 5.705) 6.652 2.066 ( 3.000 0.270 0.885) 3.139 2.089 ( 2.262 -0.188 -1.651) 2.807 2.126 ( 0.866 -0.272 -2.409) 2.574 2.189 ( -1.130 -2.268 3.566) 4.374 2.219 ( 5.746 -2.836 3.838) 7.469 2.274 ( 6.034 0.882 -0.474) 6.117 2.303 ( 4.932 -1.336 -1.023) 5.212 2.396 ( 7.417 2.166 3.660) 8.550 2.436 ( 5.449 1.710 0.035) 5.711 2.531 ( 1.463 -4.048 5.743) 7.177 2.584 ( 1.619 -1.629 -0.950) 2.486 2.685 ( -3.192 4.231 5.379) 7.551 2.752 ( -2.545 -1.802 1.243) 3.357 2.810 ( -3.057 -1.200 4.009) 5.183 2.909 ( -0.186 -2.385 2.812) 3.691 2.950 ( -1.817 0.808 -0.145) 1.994 3.033 ( -2.815 -0.771 0.409) 2.947 3.057 ( 5.895 -0.197 0.023) 5.898 3.097 ( -2.943 -1.330 -4.613) 5.631 3.200 ( 1.648 2.614 1.099) 3.280 3.238 ( 1.384 0.243 -1.490) 2.048 3.318 ( -1.675 0.592 0.120) 1.781 3.342 ( -2.316 -1.257 -1.457) 3.011 3.403 ( -0.214 4.137 -1.923) 4.567 3.457 ( -6.551 -0.781 -2.233) 6.965 3.550 ( -2.055 1.716 -2.347) 3.560 3.636 ( 0.141 -1.896 3.160) 3.688 3.700 ( 0.912 2.240 -4.875) 5.442 3.764 ( -0.867 -0.749 -2.966) 3.180 3.803 ( -0.544 4.009 1.583) 4.344 3.885 ( -1.711 3.009 -2.408) 4.217 3.979 ( -7.098 1.937 2.619) 7.810 4.044 ( -6.915 2.185 -2.844) 7.789 4.072 ( -3.348 4.596 -0.358) 5.698 4.116 ( -5.668 1.962 -3.634) 7.013 4.268 ( -6.475 4.769 -2.130) 8.319 4.282 ( -2.202 5.357 -0.792) 5.846 4.342 ( -1.445 1.475 -1.167) 2.372 4.373 ( 0.973 3.930 -2.062) 4.543 4.469 ( 0.344 1.728 0.039) 1.762 4.504 ( 1.937 -1.128 -1.666) 2.793 4.631 ( 4.416 -0.213 3.957) 5.934 4.679 ( 0.828 -4.362 -0.305) 4.451 4.769 ( 0.264 0.346 1.253) 1.326 4.827 ( -1.188 -1.457 -1.334) 2.305 4.877 ( -2.097 0.442 3.212) 3.861 4.925 ( -0.186 -1.230 0.704) 1.429 4.938 ( 1.601 -0.832 -0.350) 1.838 4.963 ( -1.085 -2.801 -3.129) 4.338 5.098 ( 1.389 0.701 1.347) 2.058 5.125 ( 2.027 0.895 -1.848) 2.885 5.309 ( 0.504 2.103 1.336) 2.542 5.336 ( 1.700 -0.096 0.213) 1.716 5.506 ( 1.890 -0.101 3.928) 4.360 5.551 ( 3.478 3.043 1.620) 4.897 5.583 ( 0.225 -2.322 0.545) 2.396 5.638 ( 0.148 -2.273 -1.344) 2.645 5.706 ( -1.511 -3.233 0.931) 3.688 5.778 ( -3.243 -1.494 -2.890) 4.594 5.866 ( 3.469 1.808 1.996) 4.391 5.919 ( 4.359 -1.346 -1.876) 4.933 6.019 ( -1.855 -2.237 1.295) 3.181 6.093 ( 4.198 -2.381 -6.018) 7.714 6.519 ( -8.355 1.388 3.699) 9.242 6.588 ( 0.112 1.887 -2.603) 3.217 6.680 ( 6.078 2.954 3.052) 7.415 6.749 ( 3.125 2.768 1.586) 4.466 6.828 ( 3.190 1.292 -6.891) 7.703 6.835 ( 2.074 1.604 -4.328) 5.060 7.211 ( -1.828 8.041 4.193) 9.251 7.279 ( -3.762 3.428 -2.973) 5.894 7.419 ( -5.946 5.274 4.743) 9.256 7.509 ( -2.040 5.850 -5.581) 8.339 7.612 ( -0.392 -8.711 6.934) 11.141 7.698 ( 1.525 -6.103 -2.347) 6.714 7.814 ( 1.791 -0.238 2.449) 3.043 7.868 ( -2.626 -3.686 -3.332) 5.620 8.071 ( 4.294 -1.797 2.618) 5.340 8.104 ( 4.903 -5.032 -1.029) 7.100 8.202 ( 0.940 2.101 0.662) 2.395 8.220 ( 1.859 1.158 -0.785) 2.327 8.249 ( -1.845 -1.772 1.392) 2.912 8.276 ( -1.942 -1.831 -1.235) 2.941 8.399 ( -2.578 -2.614 2.891) 4.673 8.422 ( 0.043 -0.313 0.929) 0.981 8.463 ( 1.906 -1.204 1.305) 2.605 8.484 ( 2.945 -3.522 -1.239) 4.755 8.603 ( -0.204 -0.704 2.424) 2.532 8.651 ( -0.194 -1.865 -2.121) 2.831 8.704 ( 0.842 -0.392 2.063) 2.263 8.748 ( 0.204 -2.884 -2.164) 3.612 8.784 ( -1.794 -0.804 1.968) 2.782 8.843 ( -0.248 -2.232 -3.144) 3.864 8.905 ( 1.993 -0.830 -0.432) 2.202 8.931 ( 2.811 -0.740 -2.393) 3.765 9.275 ( -3.754 -1.014 2.019) 4.381 9.287 ( -3.312 -1.490 0.889) 3.739 10.763 ( 2.804 -1.230 2.705) 4.086 10.783 ( 4.319 -1.065 0.827) 4.524 10.941 ( -1.115 -2.432 -1.113) 2.898 10.954 ( -0.498 -2.158 -2.549) 3.377 11.103 ( -5.552 0.676 -0.355) 5.604 11.127 ( -5.954 -1.193 -2.733) 6.659 11.331 ( 1.023 0.117 1.627) 1.926 11.360 ( 0.829 -0.800 -0.824) 1.416 11.506 ( 1.379 -0.896 1.097) 1.977 11.525 ( 2.559 -2.036 -1.297) 3.518 12.025 ( 1.287 7.657 11.653) 14.003 12.159 ( 3.142 -1.015 2.669) 4.246 12.320 ( -0.926 2.805 -2.909) 4.146 12.411 ( -0.869 -3.788 -6.933) 7.948 12.563 ( 0.191 1.245 1.055) 1.643 12.584 ( 1.246 0.249 -1.734) 2.149 12.673 ( -1.622 1.679 -0.962) 2.525 12.684 ( -1.088 0.408 -2.104) 2.403 12.919 ( -0.241 0.939 3.744) 3.868 12.930 ( -0.215 1.481 3.937) 4.212 12.995 ( -0.064 0.889 -3.133) 3.258 13.006 ( -0.091 0.526 -3.171) 3.216 13.133 ( -0.120 2.047 3.737) 4.263 13.168 ( 0.365 -0.636 0.079) 0.738 13.426 ( -1.390 -0.113 2.584) 2.936 13.457 ( -0.227 0.128 1.164) 1.192 13.490 ( -1.752 0.163 2.387) 2.966 13.568 ( 0.591 -1.069 -3.574) 3.777 13.751 ( 2.089 0.834 2.562) 3.409 13.773 ( 1.112 -1.024 0.580) 1.619 13.859 ( -1.927 0.509 3.284) 3.841 13.909 ( -0.845 -0.008 0.555) 1.011 14.034 ( 1.335 0.275 -4.061) 4.283 14.080 ( 3.809 -0.262 -9.155) 9.919 14.555 ( -2.630 2.798 5.183) 6.450 14.640 ( 1.100 2.113 -0.600) 2.457 14.680 ( -0.721 3.375 -4.487) 5.661 14.715 ( -0.257 0.726 -4.805) 4.866 14.920 ( -0.268 0.529 3.216) 3.271 14.946 ( 0.532 -0.894 0.295) 1.081 19.128 ( 0.000 3.087 4.542) 5.492 19.198 ( 0.085 -3.149 -2.737) 4.173 19.607 ( -0.056 11.836 20.698) 23.844 19.829 ( -0.020 -6.671 11.732) 13.496 20.129 ( -0.074 5.681 -12.853) 14.053 20.355 ( 0.040 -13.231 -22.191) 25.836 20.933 ( -0.067 0.779 2.560) 2.677 20.989 ( -0.017 -4.417 -3.394) 5.570 21.907 ( 1.664 -2.569 1.386) 3.361 21.926 ( 2.174 -1.946 -0.521) 2.964 22.001 ( -2.257 -1.505 2.561) 3.730 22.042 ( -0.615 -2.087 -1.454) 2.617 22.587 ( 0.199 -0.453 0.014) 0.495 22.598 ( 0.646 -0.229 -1.081) 1.280 22.848 ( 1.503 0.104 4.737) 4.970 22.851 ( 2.144 -0.232 3.991) 4.537 23.001 ( -0.814 3.375 4.330) 5.550 23.049 ( -3.438 -1.216 -0.061) 3.647 23.156 ( -6.015 1.346 1.554) 6.357 23.206 ( -4.648 -0.784 0.364) 4.728 23.333 ( 0.135 2.502 -2.573) 3.591 23.411 ( 0.212 -2.102 -7.483) 7.776 23.607 ( -0.046 1.236 0.878) 1.517 23.622 ( 0.517 1.300 -0.787) 1.605 24.180 ( 5.808 -1.320 -0.639) 5.990 24.197 ( 6.394 -1.055 -2.227) 6.853 24.376 ( -2.212 0.386 -0.373) 2.276 24.381 ( -2.132 0.066 -0.843) 2.294 24.475 ( 0.021 0.636 -0.259) 0.687 24.489 ( 0.020 -0.737 -1.768) 1.916 24.715 ( -0.225 0.929 2.148) 2.351 24.734 ( 0.313 0.265 0.066) 0.415 24.977 ( 3.490 -0.554 0.197) 3.539 24.983 ( 3.686 -0.660 -0.498) 3.777 25.191 ( -3.884 0.515 0.966) 4.036 25.210 ( -3.020 -0.136 -0.781) 3.122 25.363 ( 1.498 0.063 0.169) 1.509 25.367 ( 1.586 -0.284 -0.129) 1.617 25.546 ( -2.340 1.811 1.787) 3.457 25.564 ( -1.527 1.733 -0.071) 2.311 ======================= Grid point 87 (36/36) ======================= q-point: (-0.50 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 0.000 -0.878 3.658) 3.762 1.375 ( 0.000 -0.716 -5.036) 5.087 1.463 ( 0.000 -1.098 4.960) 5.080 1.504 ( 0.000 -0.562 0.486) 0.743 1.609 ( -0.000 0.347 0.818) 0.889 1.629 ( -0.000 -0.270 -0.193) 0.331 1.697 ( 0.000 4.794 3.360) 5.854 1.758 ( 0.000 0.796 -1.442) 1.647 1.814 ( -0.000 0.535 2.888) 2.938 1.826 ( 0.000 0.583 1.005) 1.162 1.842 ( 0.000 1.689 -0.856) 1.893 1.874 ( 0.000 1.766 -2.565) 3.114 1.996 ( 0.000 -0.899 1.948) 2.146 2.011 ( -0.000 3.766 8.998) 9.754 2.019 ( 0.000 -1.033 1.398) 1.739 2.098 ( 0.000 -0.581 -0.595) 0.831 2.106 ( -0.000 0.234 -1.238) 1.260 2.149 ( -0.000 -1.327 4.538) 4.728 2.151 ( 0.000 -2.756 -5.691) 6.324 2.291 ( 0.000 0.301 -3.776) 3.788 2.366 ( -0.000 2.087 5.481) 5.865 2.435 ( -0.000 5.211 4.506) 6.889 2.447 ( 0.000 -1.777 -3.364) 3.805 2.548 ( 0.000 5.722 -3.103) 6.509 2.576 ( -0.000 0.637 5.611) 5.647 2.626 ( -0.000 0.327 6.292) 6.301 2.647 ( 0.000 -4.368 -3.432) 5.555 2.721 ( 0.000 -2.950 2.423) 3.817 2.782 ( -0.000 0.467 10.377) 10.387 2.833 ( 0.000 -1.424 3.114) 3.424 2.897 ( -0.000 -5.032 6.049) 7.869 2.961 ( 0.000 -6.996 -3.599) 7.867 3.136 ( 0.000 0.495 2.677) 2.722 3.207 ( 0.000 5.018 -2.363) 5.546 3.215 ( -0.000 -3.109 -4.766) 5.691 3.258 ( 0.000 1.048 -3.352) 3.512 3.286 ( -0.000 1.293 -0.424) 1.360 3.304 ( 0.000 2.170 -0.004) 2.170 3.306 ( 0.000 2.531 -1.620) 3.005 3.380 ( 0.000 -0.217 -5.348) 5.352 3.577 ( -0.000 3.675 0.578) 3.720 3.586 ( 0.000 1.221 5.478) 5.612 3.691 ( 0.000 -1.800 -3.880) 4.277 3.696 ( 0.000 -1.440 -4.184) 4.425 3.838 ( 0.000 5.542 2.905) 6.257 3.885 ( 0.000 5.628 -0.132) 5.630 3.886 ( -0.000 0.691 -0.089) 0.697 3.934 ( -0.000 3.431 -7.410) 8.166 4.040 ( 0.000 -1.942 -2.176) 2.917 4.089 ( 0.000 -3.608 -5.347) 6.450 4.202 ( 0.000 6.739 0.544) 6.761 4.249 ( 0.000 6.409 -4.511) 7.837 4.353 ( 0.000 7.069 3.604) 7.934 4.426 ( 0.000 0.813 -2.791) 2.907 4.439 ( -0.000 3.183 3.906) 5.039 4.518 ( 0.000 -0.165 -1.097) 1.109 4.686 ( 0.000 0.339 3.483) 3.500 4.716 ( -0.000 -0.198 3.732) 3.737 4.770 ( 0.000 -2.401 -0.842) 2.544 4.771 ( -0.000 -5.338 0.910) 5.415 4.865 ( 0.000 1.932 -2.448) 3.118 4.914 ( 0.000 -1.026 2.691) 2.880 4.935 ( 0.000 -3.308 -4.836) 5.859 4.965 ( 0.000 -0.321 -2.094) 2.118 5.114 ( 0.000 0.924 1.747) 1.977 5.146 ( 0.000 0.841 -2.057) 2.222 5.315 ( 0.000 2.412 2.184) 3.254 5.355 ( 0.000 -0.576 -0.703) 0.909 5.530 ( 0.000 0.543 3.932) 3.969 5.595 ( -0.000 2.084 4.224) 4.710 5.604 ( 0.000 -3.939 -0.888) 4.038 5.658 ( -0.000 1.276 -2.716) 3.000 5.669 ( 0.000 -1.869 -0.007) 1.869 5.713 ( 0.000 -2.539 -1.613) 3.008 5.923 ( 0.000 -1.310 5.084) 5.250 5.950 ( 0.000 -1.422 4.970) 5.170 5.997 ( 0.000 -1.320 -2.609) 2.924 6.177 ( 0.000 -0.144 -19.899) 19.899 6.401 ( 0.000 0.392 14.986) 14.991 6.588 ( 0.000 1.589 -5.765) 5.980 6.767 ( 0.000 3.590 2.406) 4.322 6.773 ( 0.000 3.602 3.277) 4.870 6.841 ( 0.000 2.296 -3.446) 4.141 6.898 ( 0.000 3.138 -11.233) 11.663 7.176 ( 0.000 1.234 4.136) 4.316 7.219 ( 0.000 -2.668 -0.603) 2.735 7.353 ( 0.000 9.135 7.062) 11.547 7.485 ( 0.000 9.076 -8.012) 12.107 7.618 ( 0.000 -9.167 7.918) 12.113 7.744 ( -0.000 -10.454 -5.526) 11.825 7.798 ( 0.000 1.360 2.358) 2.722 7.840 ( 0.000 -0.692 -2.120) 2.230 8.124 ( 0.000 0.657 4.212) 4.263 8.181 ( -0.000 -1.609 -1.189) 2.000 8.206 ( 0.000 -2.789 3.021) 4.112 8.226 ( 0.000 0.451 0.669) 0.807 8.244 ( -0.000 -2.946 -1.096) 3.144 8.250 ( 0.000 -0.587 -1.282) 1.410 8.362 ( 0.000 -1.998 2.869) 3.496 8.408 ( 0.000 1.215 -1.342) 1.810 8.493 ( 0.000 0.160 2.592) 2.597 8.543 ( 0.000 -1.591 -2.049) 2.594 8.581 ( 0.000 -1.164 2.966) 3.187 8.639 ( 0.000 -3.563 -2.284) 4.232 8.734 ( -0.000 -2.851 0.175) 2.856 8.744 ( 0.000 -0.898 5.275) 5.351 8.759 ( -0.000 -3.126 -2.551) 4.034 8.837 ( 0.000 -1.055 -3.776) 3.921 8.934 ( 0.000 -0.960 -0.283) 1.001 8.968 ( 0.000 -0.393 -2.951) 2.977 9.227 ( 0.000 -1.335 2.344) 2.697 9.243 ( 0.000 -1.966 0.780) 2.115 10.801 ( -0.000 -0.564 5.546) 5.575 10.864 ( 0.000 -0.664 4.770) 4.816 10.899 ( 0.000 -1.328 -4.698) 4.883 10.952 ( 0.000 0.104 -4.700) 4.701 11.026 ( -0.000 -2.123 -0.306) 2.145 11.067 ( 0.000 -4.853 -4.159) 6.391 11.338 ( 0.000 2.475 2.552) 3.555 11.365 ( 0.000 -0.004 0.183) 0.183 11.521 ( 0.000 -1.109 1.106) 1.566 11.555 ( 0.000 -2.282 -3.137) 3.880 12.041 ( 0.000 7.841 12.195) 14.499 12.193 ( 0.000 -1.128 2.176) 2.451 12.311 ( 0.000 2.930 -3.026) 4.213 12.404 ( 0.000 -3.648 -6.481) 7.437 12.566 ( 0.000 1.244 2.227) 2.551 12.604 ( 0.000 1.310 -1.865) 2.279 12.648 ( 0.000 0.953 -1.156) 1.498 12.668 ( 0.000 -0.529 -3.228) 3.271 12.918 ( 0.000 0.368 4.032) 4.049 12.926 ( 0.000 2.019 4.832) 5.237 12.998 ( 0.000 0.540 -4.586) 4.618 13.002 ( 0.000 1.074 -3.191) 3.367 13.132 ( 0.000 2.150 4.385) 4.884 13.172 ( 0.000 -0.693 0.004) 0.693 13.412 ( 0.000 -0.254 2.588) 2.601 13.457 ( 0.000 -0.394 -2.362) 2.395 13.468 ( 0.000 0.233 6.150) 6.154 13.571 ( 0.000 -0.871 -4.404) 4.490 13.780 ( 0.000 0.325 0.153) 0.359 13.790 ( 0.000 -0.369 -0.887) 0.961 13.836 ( 0.000 0.494 7.416) 7.433 13.896 ( 0.000 -0.349 1.876) 1.908 14.047 ( 0.000 0.120 -3.683) 3.685 14.125 ( 0.000 0.062 -12.042) 12.042 14.524 ( 0.000 2.667 7.898) 8.336 14.656 ( -0.000 1.663 0.904) 1.893 14.666 ( 0.000 3.894 -7.175) 8.163 14.712 ( 0.000 0.465 -5.054) 5.075 14.918 ( 0.000 0.688 3.741) 3.804 14.951 ( 0.000 -0.901 -0.038) 0.902 19.128 ( 0.000 3.052 4.564) 5.490 19.199 ( 0.000 -2.906 -2.825) 4.053 19.606 ( 0.000 11.800 20.763) 23.882 19.829 ( 0.000 -6.778 11.877) 13.675 20.128 ( 0.000 5.688 -12.905) 14.103 20.355 ( 0.000 -13.360 -22.295) 25.992 20.933 ( 0.000 0.777 2.602) 2.716 20.989 ( 0.000 -4.367 -3.419) 5.546 21.949 ( -0.642 -1.764 0.843) 2.058 21.949 ( 0.642 -1.648 4.823) 5.137 21.958 ( 0.000 -2.677 -0.147) 2.681 22.031 ( 0.000 -2.079 -3.504) 4.074 22.590 ( 0.000 -0.423 0.293) 0.515 22.605 ( 0.000 -0.058 -1.278) 1.280 22.867 ( 0.000 -0.174 7.537) 7.539 22.906 ( 0.000 -0.197 5.120) 5.124 22.953 ( -0.000 -0.081 -0.001) 0.081 23.007 ( 0.000 0.564 -5.113) 5.144 23.092 ( 0.000 4.277 5.166) 6.706 23.163 ( 0.000 -1.736 1.507) 2.299 23.335 ( 0.000 2.368 -2.238) 3.258 23.412 ( 0.000 -2.042 -7.705) 7.971 23.606 ( 0.000 1.233 1.353) 1.831 23.627 ( 0.000 1.302 -0.924) 1.597 24.261 ( -0.000 -1.028 0.752) 1.274 24.299 ( -0.000 -0.839 -2.930) 3.048 24.319 ( 0.000 0.034 0.348) 0.350 24.339 ( 0.000 0.039 -1.731) 1.731 24.476 ( 0.000 0.673 -0.324) 0.747 24.490 ( 0.000 -0.646 -1.803) 1.915 24.713 ( 0.000 0.934 2.356) 2.535 24.737 ( 0.000 0.345 -0.313) 0.466 25.033 ( 0.000 -0.702 -0.151) 0.718 25.040 ( 0.000 -1.206 -0.872) 1.488 25.130 ( 0.000 0.536 1.930) 2.004 25.163 ( 0.000 -0.340 -1.072) 1.125 25.382 ( 0.000 -0.081 0.359) 0.368 25.388 ( 0.000 -0.588 -0.366) 0.693 25.516 ( 0.000 2.369 2.296) 3.299 25.544 ( 0.000 2.324 -0.617) 2.405 =================== 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 3/26880 10.0 158.380 113.586 190.246 0.000 0.000 0.000 3/26880 20.0 22.286 19.770 26.477 0.000 0.000 0.000 3/26880 30.0 8.680 8.317 10.824 0.000 0.000 0.000 3/26880 40.0 5.046 5.016 6.493 0.000 0.000 0.000 3/26880 50.0 3.518 3.580 4.627 0.000 0.000 0.000 3/26880 60.0 2.705 2.801 3.614 0.000 0.000 0.000 3/26880 70.0 2.204 2.316 2.982 0.000 0.000 0.000 3/26880 80.0 1.865 1.985 2.550 0.000 0.000 0.000 3/26880 90.0 1.620 1.743 2.235 0.000 0.000 0.000 3/26880 100.0 1.435 1.558 1.995 0.000 0.000 0.000 3/26880 110.0 1.288 1.411 1.805 0.000 0.000 0.000 3/26880 120.0 1.170 1.292 1.651 0.000 0.000 0.000 3/26880 130.0 1.073 1.192 1.524 0.000 0.000 0.000 3/26880 140.0 0.990 1.108 1.418 0.000 0.000 0.000 3/26880 150.0 0.920 1.036 1.327 0.000 0.000 0.000 3/26880 160.0 0.859 0.974 1.249 0.000 0.000 0.000 3/26880 170.0 0.806 0.919 1.182 0.000 0.000 0.000 3/26880 180.0 0.760 0.871 1.122 0.000 0.000 0.000 3/26880 190.0 0.718 0.828 1.069 0.000 0.000 0.000 3/26880 200.0 0.681 0.790 1.022 0.000 0.000 0.000 3/26880 210.0 0.648 0.755 0.980 0.000 0.000 0.000 3/26880 220.0 0.617 0.724 0.942 0.000 0.000 0.000 3/26880 230.0 0.590 0.695 0.906 0.000 0.000 0.000 3/26880 240.0 0.565 0.669 0.874 0.000 0.000 0.000 3/26880 250.0 0.542 0.644 0.845 0.000 0.000 0.000 3/26880 260.0 0.521 0.622 0.817 0.000 0.000 0.000 3/26880 270.0 0.501 0.601 0.792 0.000 0.000 0.000 3/26880 280.0 0.483 0.582 0.768 0.000 0.000 0.000 3/26880 290.0 0.466 0.564 0.746 0.000 0.000 0.000 3/26880 300.0 0.450 0.547 0.725 0.000 0.000 0.000 3/26880 310.0 0.436 0.531 0.705 0.000 0.000 0.000 3/26880 320.0 0.422 0.516 0.686 0.000 0.000 0.000 3/26880 330.0 0.409 0.502 0.669 0.000 0.000 0.000 3/26880 340.0 0.397 0.488 0.652 0.000 0.000 0.000 3/26880 350.0 0.386 0.476 0.636 0.000 0.000 0.000 3/26880 360.0 0.375 0.464 0.621 0.000 0.000 0.000 3/26880 370.0 0.365 0.452 0.606 0.000 0.000 0.000 3/26880 380.0 0.355 0.441 0.593 0.000 0.000 0.000 3/26880 390.0 0.346 0.431 0.580 0.000 0.000 0.000 3/26880 400.0 0.338 0.421 0.567 0.000 0.000 0.000 3/26880 410.0 0.329 0.412 0.555 0.000 0.000 0.000 3/26880 420.0 0.321 0.403 0.543 0.000 0.000 0.000 3/26880 430.0 0.314 0.394 0.532 0.000 0.000 0.000 3/26880 440.0 0.307 0.386 0.522 0.000 0.000 0.000 3/26880 450.0 0.300 0.378 0.511 0.000 0.000 0.000 3/26880 460.0 0.294 0.370 0.502 0.000 0.000 0.000 3/26880 470.0 0.287 0.363 0.492 0.000 0.000 0.000 3/26880 480.0 0.281 0.356 0.483 0.000 0.000 0.000 3/26880 490.0 0.276 0.349 0.474 0.000 0.000 0.000 3/26880 500.0 0.270 0.343 0.466 0.000 0.000 0.000 3/26880 510.0 0.265 0.336 0.457 0.000 0.000 0.000 3/26880 520.0 0.260 0.330 0.450 0.000 0.000 0.000 3/26880 530.0 0.255 0.324 0.442 0.000 0.000 0.000 3/26880 540.0 0.250 0.319 0.434 0.000 0.000 0.000 3/26880 550.0 0.246 0.313 0.427 0.000 0.000 0.000 3/26880 560.0 0.241 0.308 0.420 0.000 0.000 0.000 3/26880 570.0 0.237 0.303 0.414 0.000 0.000 0.000 3/26880 580.0 0.233 0.298 0.407 0.000 0.000 0.000 3/26880 590.0 0.229 0.293 0.401 0.000 0.000 0.000 3/26880 600.0 0.225 0.289 0.395 0.000 0.000 0.000 3/26880 610.0 0.222 0.284 0.389 0.000 0.000 0.000 3/26880 620.0 0.218 0.280 0.383 0.000 0.000 0.000 3/26880 630.0 0.215 0.276 0.377 0.000 0.000 0.000 3/26880 640.0 0.211 0.271 0.372 0.000 0.000 0.000 3/26880 650.0 0.208 0.267 0.366 0.000 0.000 0.000 3/26880 660.0 0.205 0.264 0.361 0.000 0.000 0.000 3/26880 670.0 0.202 0.260 0.356 0.000 0.000 0.000 3/26880 680.0 0.199 0.256 0.351 0.000 0.000 0.000 3/26880 690.0 0.196 0.253 0.347 0.000 0.000 0.000 3/26880 700.0 0.193 0.249 0.342 0.000 0.000 0.000 3/26880 710.0 0.190 0.246 0.337 0.000 0.000 0.000 3/26880 720.0 0.188 0.243 0.333 0.000 0.000 0.000 3/26880 730.0 0.185 0.239 0.329 0.000 0.000 0.000 3/26880 740.0 0.183 0.236 0.324 0.000 0.000 0.000 3/26880 750.0 0.180 0.233 0.320 0.000 0.000 0.000 3/26880 760.0 0.178 0.230 0.316 0.000 0.000 0.000 3/26880 770.0 0.176 0.227 0.313 0.000 0.000 0.000 3/26880 780.0 0.173 0.225 0.309 0.000 0.000 0.000 3/26880 790.0 0.171 0.222 0.305 0.000 0.000 0.000 3/26880 800.0 0.169 0.219 0.301 0.000 0.000 0.000 3/26880 810.0 0.167 0.217 0.298 0.000 0.000 0.000 3/26880 820.0 0.165 0.214 0.294 0.000 0.000 0.000 3/26880 830.0 0.163 0.211 0.291 0.000 0.000 0.000 3/26880 840.0 0.161 0.209 0.288 0.000 0.000 0.000 3/26880 850.0 0.159 0.207 0.284 0.000 0.000 0.000 3/26880 860.0 0.157 0.204 0.281 0.000 0.000 0.000 3/26880 870.0 0.156 0.202 0.278 0.000 0.000 0.000 3/26880 880.0 0.154 0.200 0.275 0.000 0.000 0.000 3/26880 890.0 0.152 0.198 0.272 0.000 0.000 0.000 3/26880 900.0 0.150 0.195 0.269 0.000 0.000 0.000 3/26880 910.0 0.149 0.193 0.267 0.000 0.000 0.000 3/26880 920.0 0.147 0.191 0.264 0.000 0.000 0.000 3/26880 930.0 0.146 0.189 0.261 0.000 0.000 0.000 3/26880 940.0 0.144 0.187 0.258 0.000 0.000 0.000 3/26880 950.0 0.143 0.185 0.256 0.000 0.000 0.000 3/26880 960.0 0.141 0.184 0.253 0.000 0.000 0.000 3/26880 970.0 0.140 0.182 0.251 0.000 0.000 0.000 3/26880 980.0 0.138 0.180 0.248 0.000 0.000 0.000 3/26880 990.0 0.137 0.178 0.246 0.000 0.000 0.000 3/26880 1000.0 0.135 0.176 0.243 0.000 0.000 0.000 3/26880 Thermal conductivity related properties were written into "kappa-m475.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:43:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|