----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 11:14:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.017031271933490 0.000000000000000 0.000000000000000 b 0.000000000000000 6.689300909999999 0.000000000000000 c -4.100655341901064 0.000000000000000 10.336658813325739 Atomic positions (fractional): *1 Rb 0.31844508374365 0.38125476462872 0.39473595350006 85.468 *2 Rb 0.03361684023000 0.67896412659260 0.17225624880464 85.468 3 Rb 0.68155491625635 0.61874523537128 0.60526404649995 85.468 4 Rb 0.68155491625635 0.88125476462872 0.10526404649995 85.468 *5 Rb 0.54539348554130 0.39629592883544 0.18789861361442 85.468 6 Rb 0.45460651445870 0.60370407116456 0.81210138638558 85.468 7 Rb 0.45460651445870 0.89629592883544 0.31210138638558 85.468 8 Rb 0.54539348554130 0.10370407116456 0.68789861361442 85.468 9 Rb 0.96638315977000 0.17896412659260 0.32774375119536 85.468 10 Rb 0.31844508374365 0.11874523537128 0.89473595350005 85.468 11 Rb 0.03361684023000 0.82103587340740 0.67225624880464 85.468 12 Rb 0.96638315977000 0.32103587340740 0.82774375119536 85.468 *13 Na 0.12405264476653 0.37832534297389 0.60954162689695 22.990 14 Na 0.12405264476653 0.12167465702611 0.10954162689695 22.990 15 Na 0.87594735523347 0.87832534297389 0.89045837310305 22.990 16 Na 0.87594735523347 0.62167465702611 0.39045837310305 22.990 *17 Pb 0.75926801547865 0.35771918810016 0.00849879385525 207.200 18 Pb 0.24073198452135 0.64228081189984 0.99150120614475 207.200 19 Pb 0.24073198452135 0.85771918810016 0.49150120614475 207.200 20 Pb 0.75926801547865 0.14228081189985 0.50849879385525 207.200 *21 O 0.42918386375675 0.74013157492137 0.55501581110502 15.999 22 O 0.42918386375675 0.75986842507863 0.05501581110503 15.999 *23 O 0.10546371259738 0.87658027505623 0.95505440057040 15.999 *24 O 0.20318370901298 0.99680791587516 0.31319439992180 15.999 *25 O 0.22727874892479 0.42591031556422 0.12098384029826 15.999 26 O 0.22727874892479 0.07408968443578 0.62098384029826 15.999 27 O 0.57081613624325 0.24013157492137 0.94498418889498 15.999 28 O 0.57081613624325 0.25986842507863 0.44498418889497 15.999 29 O 0.89453628740262 0.12341972494377 0.04494559942961 15.999 30 O 0.77272125107521 0.57408968443578 0.87901615970174 15.999 31 O 0.79681629098702 0.49680791587516 0.18680560007820 15.999 32 O 0.77272125107521 0.92591031556422 0.37901615970174 15.999 33 O 0.89453628740262 0.37658027505623 0.54494559942960 15.999 34 O 0.79681629098702 0.00319208412484 0.68680560007820 15.999 35 O 0.10546371259738 0.62341972494377 0.45505440057039 15.999 36 O 0.20318370901298 0.50319208412484 0.81319439992180 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.017031271933490 0.000000000000000 0.000000000000000 b 0.000000000000000 6.689300909999999 0.000000000000000 c -4.100655341901064 0.000000000000000 10.336658813325739 Atomic positions (fractional): *1 Rb 0.31844508374365 0.38125476462872 0.39473595350006 85.468 > 1 *2 Rb 0.03361684023000 0.67896412659260 0.17225624880464 85.468 > 2 3 Rb 0.68155491625635 0.61874523537128 0.60526404649995 85.468 > 3 4 Rb 0.68155491625635 0.88125476462872 0.10526404649995 85.468 > 4 *5 Rb 0.54539348554130 0.39629592883544 0.18789861361442 85.468 > 5 6 Rb 0.45460651445870 0.60370407116456 0.81210138638558 85.468 > 6 7 Rb 0.45460651445870 0.89629592883544 0.31210138638558 85.468 > 7 8 Rb 0.54539348554130 0.10370407116456 0.68789861361442 85.468 > 8 9 Rb 0.96638315977000 0.17896412659260 0.32774375119536 85.468 > 9 10 Rb 0.31844508374365 0.11874523537128 0.89473595350005 85.468 > 10 11 Rb 0.03361684023000 0.82103587340740 0.67225624880464 85.468 > 11 12 Rb 0.96638315977000 0.32103587340740 0.82774375119536 85.468 > 12 *13 Na 0.12405264476653 0.37832534297389 0.60954162689695 22.990 > 13 14 Na 0.12405264476653 0.12167465702611 0.10954162689695 22.990 > 14 15 Na 0.87594735523347 0.87832534297389 0.89045837310305 22.990 > 15 16 Na 0.87594735523347 0.62167465702611 0.39045837310305 22.990 > 16 *17 Pb 0.75926801547865 0.35771918810016 0.00849879385525 207.200 > 17 18 Pb 0.24073198452135 0.64228081189984 0.99150120614475 207.200 > 18 19 Pb 0.24073198452135 0.85771918810016 0.49150120614475 207.200 > 19 20 Pb 0.75926801547865 0.14228081189985 0.50849879385525 207.200 > 20 *21 O 0.42918386375675 0.74013157492137 0.55501581110502 15.999 > 21 22 O 0.42918386375675 0.75986842507863 0.05501581110503 15.999 > 22 *23 O 0.10546371259738 0.87658027505623 0.95505440057040 15.999 > 23 *24 O 0.20318370901298 0.99680791587516 0.31319439992180 15.999 > 24 *25 O 0.22727874892479 0.42591031556422 0.12098384029826 15.999 > 25 26 O 0.22727874892479 0.07408968443578 0.62098384029826 15.999 > 26 27 O 0.57081613624325 0.24013157492137 0.94498418889498 15.999 > 27 28 O 0.57081613624325 0.25986842507863 0.44498418889497 15.999 > 28 29 O 0.89453628740262 0.12341972494377 0.04494559942961 15.999 > 29 30 O 0.77272125107521 0.57408968443578 0.87901615970174 15.999 > 30 31 O 0.79681629098702 0.49680791587516 0.18680560007820 15.999 > 31 32 O 0.77272125107521 0.92591031556422 0.37901615970174 15.999 > 32 33 O 0.89453628740262 0.37658027505623 0.54494559942960 15.999 > 33 34 O 0.79681629098702 0.00319208412484 0.68680560007820 15.999 > 34 35 O 0.10546371259738 0.62341972494377 0.45505440057039 15.999 > 35 36 O 0.20318370901298 0.50319208412484 0.81319439992180 15.999 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 22.034062543866980 0.000000000000000 0.000000000000000 b 0.000000000000000 13.378601819999998 0.000000000000000 c -4.100655341901064 0.000000000000000 10.336658813325739 Atomic positions (fractional): *1 Rb 0.15922254187183 0.19062738231436 0.39473595350006 85.468 > 1 2 Rb 0.65922254187183 0.19062738231436 0.39473595350006 85.468 > 1 3 Rb 0.15922254187183 0.69062738231436 0.39473595350006 85.468 > 1 4 Rb 0.65922254187183 0.69062738231436 0.39473595350006 85.468 > 1 *5 Rb 0.01680842011500 0.33948206329630 0.17225624880464 85.468 > 2 6 Rb 0.51680842011500 0.33948206329630 0.17225624880464 85.468 > 2 7 Rb 0.01680842011500 0.83948206329630 0.17225624880464 85.468 > 2 8 Rb 0.51680842011500 0.83948206329630 0.17225624880464 85.468 > 2 9 Rb 0.34077745812817 0.30937261768564 0.60526404649995 85.468 > 3 10 Rb 0.84077745812817 0.30937261768564 0.60526404649995 85.468 > 3 11 Rb 0.34077745812817 0.80937261768564 0.60526404649995 85.468 > 3 12 Rb 0.84077745812817 0.80937261768564 0.60526404649995 85.468 > 3 13 Rb 0.34077745812817 0.44062738231436 0.10526404649995 85.468 > 4 14 Rb 0.84077745812817 0.44062738231436 0.10526404649995 85.468 > 4 15 Rb 0.34077745812817 0.94062738231436 0.10526404649995 85.468 > 4 16 Rb 0.84077745812817 0.94062738231436 0.10526404649995 85.468 > 4 *17 Rb 0.27269674277065 0.19814796441772 0.18789861361442 85.468 > 5 18 Rb 0.77269674277065 0.19814796441772 0.18789861361442 85.468 > 5 19 Rb 0.27269674277065 0.69814796441772 0.18789861361442 85.468 > 5 20 Rb 0.77269674277065 0.69814796441772 0.18789861361442 85.468 > 5 21 Rb 0.22730325722935 0.30185203558228 0.81210138638558 85.468 > 6 22 Rb 0.72730325722935 0.30185203558228 0.81210138638558 85.468 > 6 23 Rb 0.22730325722935 0.80185203558228 0.81210138638558 85.468 > 6 24 Rb 0.72730325722935 0.80185203558228 0.81210138638558 85.468 > 6 25 Rb 0.22730325722935 0.44814796441772 0.31210138638558 85.468 > 7 26 Rb 0.72730325722935 0.44814796441772 0.31210138638558 85.468 > 7 27 Rb 0.22730325722935 0.94814796441772 0.31210138638558 85.468 > 7 28 Rb 0.72730325722935 0.94814796441772 0.31210138638558 85.468 > 7 29 Rb 0.27269674277065 0.05185203558228 0.68789861361442 85.468 > 8 30 Rb 0.77269674277065 0.05185203558228 0.68789861361442 85.468 > 8 31 Rb 0.27269674277065 0.55185203558228 0.68789861361442 85.468 > 8 32 Rb 0.77269674277065 0.55185203558228 0.68789861361442 85.468 > 8 33 Rb 0.48319157988500 0.08948206329630 0.32774375119536 85.468 > 9 34 Rb 0.98319157988500 0.08948206329630 0.32774375119536 85.468 > 9 35 Rb 0.48319157988500 0.58948206329630 0.32774375119536 85.468 > 9 36 Rb 0.98319157988500 0.58948206329630 0.32774375119536 85.468 > 9 37 Rb 0.15922254187183 0.05937261768564 0.89473595350005 85.468 > 10 38 Rb 0.65922254187183 0.05937261768564 0.89473595350005 85.468 > 10 39 Rb 0.15922254187183 0.55937261768564 0.89473595350005 85.468 > 10 40 Rb 0.65922254187183 0.55937261768564 0.89473595350005 85.468 > 10 41 Rb 0.01680842011500 0.41051793670370 0.67225624880464 85.468 > 11 42 Rb 0.51680842011500 0.41051793670370 0.67225624880464 85.468 > 11 43 Rb 0.01680842011500 0.91051793670370 0.67225624880464 85.468 > 11 44 Rb 0.51680842011500 0.91051793670370 0.67225624880464 85.468 > 11 45 Rb 0.48319157988500 0.16051793670370 0.82774375119536 85.468 > 12 46 Rb 0.98319157988500 0.16051793670370 0.82774375119536 85.468 > 12 47 Rb 0.48319157988500 0.66051793670370 0.82774375119536 85.468 > 12 48 Rb 0.98319157988500 0.66051793670370 0.82774375119536 85.468 > 12 *49 Na 0.06202632238326 0.18916267148694 0.60954162689695 22.990 > 13 50 Na 0.56202632238326 0.18916267148694 0.60954162689695 22.990 > 13 51 Na 0.06202632238326 0.68916267148694 0.60954162689695 22.990 > 13 52 Na 0.56202632238326 0.68916267148694 0.60954162689695 22.990 > 13 53 Na 0.06202632238326 0.06083732851306 0.10954162689695 22.990 > 14 54 Na 0.56202632238326 0.06083732851306 0.10954162689695 22.990 > 14 55 Na 0.06202632238326 0.56083732851306 0.10954162689695 22.990 > 14 56 Na 0.56202632238326 0.56083732851306 0.10954162689695 22.990 > 14 57 Na 0.43797367761674 0.43916267148694 0.89045837310305 22.990 > 15 58 Na 0.93797367761674 0.43916267148694 0.89045837310305 22.990 > 15 59 Na 0.43797367761674 0.93916267148694 0.89045837310305 22.990 > 15 60 Na 0.93797367761674 0.93916267148694 0.89045837310305 22.990 > 15 61 Na 0.43797367761674 0.31083732851306 0.39045837310305 22.990 > 16 62 Na 0.93797367761674 0.31083732851306 0.39045837310305 22.990 > 16 63 Na 0.43797367761674 0.81083732851306 0.39045837310305 22.990 > 16 64 Na 0.93797367761674 0.81083732851306 0.39045837310305 22.990 > 16 *65 Pb 0.37963400773933 0.17885959405008 0.00849879385525 207.200 > 17 66 Pb 0.87963400773933 0.17885959405008 0.00849879385525 207.200 > 17 67 Pb 0.37963400773933 0.67885959405008 0.00849879385525 207.200 > 17 68 Pb 0.87963400773933 0.67885959405008 0.00849879385525 207.200 > 17 69 Pb 0.12036599226067 0.32114040594992 0.99150120614475 207.200 > 18 70 Pb 0.62036599226067 0.32114040594992 0.99150120614475 207.200 > 18 71 Pb 0.12036599226067 0.82114040594992 0.99150120614475 207.200 > 18 72 Pb 0.62036599226067 0.82114040594992 0.99150120614475 207.200 > 18 73 Pb 0.12036599226067 0.42885959405008 0.49150120614475 207.200 > 19 74 Pb 0.62036599226067 0.42885959405008 0.49150120614475 207.200 > 19 75 Pb 0.12036599226067 0.92885959405008 0.49150120614475 207.200 > 19 76 Pb 0.62036599226067 0.92885959405008 0.49150120614475 207.200 > 19 77 Pb 0.37963400773933 0.07114040594992 0.50849879385525 207.200 > 20 78 Pb 0.87963400773933 0.07114040594992 0.50849879385525 207.200 > 20 79 Pb 0.37963400773933 0.57114040594992 0.50849879385525 207.200 > 20 80 Pb 0.87963400773933 0.57114040594992 0.50849879385525 207.200 > 20 *81 O 0.21459193187837 0.37006578746069 0.55501581110502 15.999 > 21 82 O 0.71459193187837 0.37006578746069 0.55501581110502 15.999 > 21 83 O 0.21459193187837 0.87006578746068 0.55501581110502 15.999 > 21 84 O 0.71459193187837 0.87006578746068 0.55501581110502 15.999 > 21 85 O 0.21459193187837 0.37993421253931 0.05501581110503 15.999 > 22 86 O 0.71459193187837 0.37993421253931 0.05501581110503 15.999 > 22 87 O 0.21459193187837 0.87993421253932 0.05501581110503 15.999 > 22 88 O 0.71459193187837 0.87993421253932 0.05501581110503 15.999 > 22 *89 O 0.05273185629869 0.43829013752811 0.95505440057040 15.999 > 23 90 O 0.55273185629869 0.43829013752811 0.95505440057040 15.999 > 23 91 O 0.05273185629869 0.93829013752811 0.95505440057040 15.999 > 23 92 O 0.55273185629869 0.93829013752811 0.95505440057040 15.999 > 23 *93 O 0.10159185450649 0.49840395793758 0.31319439992180 15.999 > 24 94 O 0.60159185450649 0.49840395793758 0.31319439992180 15.999 > 24 95 O 0.10159185450649 0.99840395793758 0.31319439992180 15.999 > 24 96 O 0.60159185450649 0.99840395793758 0.31319439992180 15.999 > 24 *97 O 0.11363937446240 0.21295515778211 0.12098384029826 15.999 > 25 98 O 0.61363937446240 0.21295515778211 0.12098384029826 15.999 > 25 99 O 0.11363937446240 0.71295515778211 0.12098384029826 15.999 > 25 100 O 0.61363937446240 0.71295515778211 0.12098384029826 15.999 > 25 101 O 0.11363937446240 0.03704484221789 0.62098384029826 15.999 > 26 102 O 0.61363937446240 0.03704484221789 0.62098384029826 15.999 > 26 103 O 0.11363937446240 0.53704484221789 0.62098384029826 15.999 > 26 104 O 0.61363937446240 0.53704484221789 0.62098384029826 15.999 > 26 105 O 0.28540806812163 0.12006578746068 0.94498418889498 15.999 > 27 106 O 0.78540806812163 0.12006578746068 0.94498418889498 15.999 > 27 107 O 0.28540806812163 0.62006578746068 0.94498418889498 15.999 > 27 108 O 0.78540806812163 0.62006578746068 0.94498418889498 15.999 > 27 109 O 0.28540806812163 0.12993421253932 0.44498418889497 15.999 > 28 110 O 0.78540806812163 0.12993421253932 0.44498418889497 15.999 > 28 111 O 0.28540806812163 0.62993421253932 0.44498418889497 15.999 > 28 112 O 0.78540806812163 0.62993421253932 0.44498418889497 15.999 > 28 113 O 0.44726814370131 0.06170986247189 0.04494559942961 15.999 > 29 114 O 0.94726814370131 0.06170986247189 0.04494559942961 15.999 > 29 115 O 0.44726814370131 0.56170986247189 0.04494559942961 15.999 > 29 116 O 0.94726814370131 0.56170986247189 0.04494559942961 15.999 > 29 117 O 0.38636062553760 0.28704484221789 0.87901615970174 15.999 > 30 118 O 0.88636062553760 0.28704484221789 0.87901615970174 15.999 > 30 119 O 0.38636062553760 0.78704484221789 0.87901615970174 15.999 > 30 120 O 0.88636062553760 0.78704484221789 0.87901615970174 15.999 > 30 121 O 0.39840814549351 0.24840395793758 0.18680560007820 15.999 > 31 122 O 0.89840814549351 0.24840395793758 0.18680560007820 15.999 > 31 123 O 0.39840814549351 0.74840395793758 0.18680560007820 15.999 > 31 124 O 0.89840814549351 0.74840395793758 0.18680560007820 15.999 > 31 125 O 0.38636062553760 0.46295515778211 0.37901615970174 15.999 > 32 126 O 0.88636062553760 0.46295515778211 0.37901615970174 15.999 > 32 127 O 0.38636062553760 0.96295515778211 0.37901615970174 15.999 > 32 128 O 0.88636062553760 0.96295515778211 0.37901615970174 15.999 > 32 129 O 0.44726814370131 0.18829013752811 0.54494559942960 15.999 > 33 130 O 0.94726814370131 0.18829013752811 0.54494559942960 15.999 > 33 131 O 0.44726814370131 0.68829013752811 0.54494559942960 15.999 > 33 132 O 0.94726814370131 0.68829013752811 0.54494559942960 15.999 > 33 133 O 0.39840814549351 0.00159604206242 0.68680560007820 15.999 > 34 134 O 0.89840814549351 0.00159604206242 0.68680560007820 15.999 > 34 135 O 0.39840814549351 0.50159604206242 0.68680560007820 15.999 > 34 136 O 0.89840814549351 0.50159604206242 0.68680560007820 15.999 > 34 137 O 0.05273185629869 0.31170986247189 0.45505440057039 15.999 > 35 138 O 0.55273185629869 0.31170986247189 0.45505440057039 15.999 > 35 139 O 0.05273185629869 0.81170986247189 0.45505440057039 15.999 > 35 140 O 0.55273185629869 0.81170986247189 0.45505440057039 15.999 > 35 141 O 0.10159185450649 0.25159604206242 0.81319439992180 15.999 > 36 142 O 0.60159185450649 0.25159604206242 0.81319439992180 15.999 > 36 143 O 0.10159185450649 0.75159604206242 0.81319439992180 15.999 > 36 144 O 0.60159185450649 0.75159604206242 0.81319439992180 15.999 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4462740 0.0000000 0.0018964 0.0000000 3.3882673 0.0000000 0.0018923 0.0000000 3.3581938 -------------------------- Born effective charges -------------------------- 1 Rb 1.1815352 -0.0907297 -0.0206849 -0.0833450 1.3147608 0.0021418 0.0378617 0.0172948 1.0961193 2 Rb 1.2299345 0.0255596 0.0261869 0.0720015 1.0707217 0.1188862 0.0172667 0.1425437 1.2051922 3 Rb 1.1815352 -0.0907297 -0.0206849 -0.0833450 1.3147608 0.0021418 0.0378617 0.0172948 1.0961193 4 Rb 1.1815352 0.0907297 -0.0206849 0.0833450 1.3147608 -0.0021418 0.0378617 -0.0172948 1.0961193 5 Rb 1.2562504 -0.1104927 -0.0050816 -0.0826061 1.0297986 -0.1569643 -0.0652826 -0.1724742 1.2636502 6 Rb 1.2562504 -0.1104927 -0.0050816 -0.0826061 1.0297986 -0.1569643 -0.0652826 -0.1724742 1.2636502 7 Rb 1.2562504 0.1104927 -0.0050816 0.0826061 1.0297986 0.1569643 -0.0652826 0.1724742 1.2636502 8 Rb 1.2562504 0.1104927 -0.0050816 0.0826061 1.0297986 0.1569643 -0.0652826 0.1724742 1.2636502 9 Rb 1.2299345 -0.0255596 0.0261869 -0.0720015 1.0707217 -0.1188862 0.0172667 -0.1425437 1.2051922 10 Rb 1.1815352 0.0907297 -0.0206849 0.0833450 1.3147608 -0.0021418 0.0378617 -0.0172948 1.0961193 11 Rb 1.2299345 -0.0255596 0.0261869 -0.0720015 1.0707217 -0.1188862 0.0172667 -0.1425437 1.2051922 12 Rb 1.2299345 0.0255596 0.0261869 0.0720015 1.0707217 0.1188862 0.0172667 0.1425437 1.2051922 13 Na 1.0616100 -0.0442121 -0.0412459 0.0554505 1.1735520 -0.0186815 0.0017990 0.1644352 1.0973734 14 Na 1.0616100 0.0442121 -0.0412459 -0.0554505 1.1735520 0.0186815 0.0017990 -0.1644352 1.0973734 15 Na 1.0616100 0.0442121 -0.0412459 -0.0554505 1.1735520 0.0186815 0.0017990 -0.1644352 1.0973734 16 Na 1.0616100 -0.0442121 -0.0412459 0.0554505 1.1735520 -0.0186815 0.0017990 0.1644352 1.0973734 17 Pb 2.7489334 -0.0223001 0.0227595 0.0404431 2.6947294 0.0265790 -0.0022342 0.0037430 2.7175295 18 Pb 2.7489334 -0.0223001 0.0227595 0.0404431 2.6947294 0.0265790 -0.0022342 0.0037430 2.7175295 19 Pb 2.7489334 0.0223001 0.0227595 -0.0404431 2.6947294 -0.0265790 -0.0022342 -0.0037430 2.7175295 20 Pb 2.7489334 0.0223001 0.0227595 -0.0404431 2.6947294 -0.0265790 -0.0022342 -0.0037430 2.7175295 21 O -2.2367989 0.2471202 -0.2711200 0.3000368 -1.6388134 0.0902339 -0.3069603 0.1009790 -1.6584607 22 O -2.2367989 -0.2471202 -0.2711200 -0.3000368 -1.6388134 -0.0902339 -0.3069603 -0.1009790 -1.6584607 23 O -1.9262543 0.4457233 -0.0042480 0.4557251 -2.0023955 0.1452260 -0.0212452 0.1669453 -1.5709155 24 O -1.6421492 -0.1044644 0.0847076 -0.0604210 -1.7784755 0.3843957 0.0634584 0.3211423 -2.1878411 25 O -1.6730611 -0.1703168 0.2087264 -0.1853614 -1.8638781 0.3971275 0.2753366 0.4465768 -1.9626473 26 O -1.6730611 0.1703168 0.2087264 0.1853614 -1.8638781 -0.3971275 0.2753366 -0.4465768 -1.9626473 27 O -2.2367989 -0.2471202 -0.2711200 -0.3000368 -1.6388134 -0.0902339 -0.3069603 -0.1009790 -1.6584607 28 O -2.2367989 0.2471202 -0.2711200 0.3000368 -1.6388134 0.0902339 -0.3069603 0.1009790 -1.6584607 29 O -1.9262543 0.4457233 -0.0042480 0.4557251 -2.0023955 0.1452260 -0.0212452 0.1669453 -1.5709155 30 O -1.6730611 -0.1703168 0.2087264 -0.1853614 -1.8638781 0.3971275 0.2753366 0.4465768 -1.9626473 31 O -1.6421492 0.1044644 0.0847076 0.0604210 -1.7784755 -0.3843957 0.0634584 -0.3211423 -2.1878411 32 O -1.6730611 0.1703168 0.2087264 0.1853614 -1.8638781 -0.3971275 0.2753366 -0.4465768 -1.9626473 33 O -1.9262543 -0.4457233 -0.0042480 -0.4557251 -2.0023955 -0.1452260 -0.0212452 -0.1669453 -1.5709155 34 O -1.6421492 -0.1044644 0.0847076 -0.0604210 -1.7784755 0.3843957 0.0634584 0.3211423 -2.1878411 35 O -1.9262543 -0.4457233 -0.0042480 -0.4557251 -2.0023955 -0.1452260 -0.0212452 -0.1669453 -1.5709155 36 O -1.6421492 0.1044644 0.0847076 0.0604210 -1.7784755 -0.3843957 0.0634584 -0.3211423 -2.1878411 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5994 Number of blocks in projector: 5994 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1296 / 1296 (1) 282 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1296 / 1296 (1) 282 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1296 / 1296 (1) 287 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 243 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5994, 5914), data: False |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 7), data: (500, 16) @ (16, 7) |-- (250, 243), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1279), data: False |-- (1296, 24), data: (1296, 41) @ (41, 24) |-- (296, 287), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 239), data: True |-- (250, 235), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 32), data: (1296, 50) @ (50, 32) |-- (296, 282), data: True |-- (500, 482), data: False |-- (500, 13), data: (500, 31) @ (31, 13) |-- (250, 234), data: True |-- (250, 235), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 32), data: (1296, 50) @ (50, 32) |-- (296, 282), data: True |-- (500, 482), data: False |-- (500, 13), data: (500, 31) @ (31, 13) |-- (250, 234), data: True |-- (250, 235), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 1120 - Time: 1.945 Solver_block: 200 / 1120 - Time: 1.742 Solver_block: 300 / 1120 - Time: 1.744 Solver_block: 400 / 1120 - Time: 1.742 Solver_block: 500 / 1120 - Time: 1.742 Solver_block: 600 / 1120 - Time: 1.744 Solver_block: 700 / 1120 - Time: 1.746 Solver_block: 800 / 1120 - Time: 1.741 Solver_block: 900 / 1120 - Time: 1.743 Solver_block: 1000 / 1120 - Time: 1.742 Solver_block: 1100 / 1120 - Time: 1.744 Solver_block: 1120 / 1120 - Time: 0.539 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 20.426 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5994 Number of blocks in projector: 5994 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1296 / 1296 (1) 282 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1296 / 1296 (1) 282 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1296 / 1296 (1) 287 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 243 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5994, 5914), data: False |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 7), data: (500, 16) @ (16, 7) |-- (250, 243), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1279), data: False |-- (1296, 24), data: (1296, 41) @ (41, 24) |-- (296, 287), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 239), data: True |-- (250, 235), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 32), data: (1296, 50) @ (50, 32) |-- (296, 282), data: True |-- (500, 482), data: False |-- (500, 13), data: (500, 31) @ (31, 13) |-- (250, 234), data: True |-- (250, 235), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 32), data: (1296, 50) @ (50, 32) |-- (296, 282), data: True |-- (500, 482), data: False |-- (500, 13), data: (500, 31) @ (31, 13) |-- (250, 234), data: True |-- (250, 235), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 11:16:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 11:16:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.017031271933490 0.000000000000000 0.000000000000000 b 0.000000000000000 6.689300909999999 0.000000000000000 c -4.100655341901064 0.000000000000000 10.336658813325739 Atomic positions (fractional): 1 Rb 0.31844508374365 0.38125476462872 0.39473595350006 85.468 2 Rb 0.03361684023000 0.67896412659260 0.17225624880464 85.468 3 Rb 0.68155491625635 0.61874523537128 0.60526404649995 85.468 4 Rb 0.68155491625635 0.88125476462872 0.10526404649995 85.468 5 Rb 0.54539348554130 0.39629592883544 0.18789861361442 85.468 6 Rb 0.45460651445870 0.60370407116456 0.81210138638558 85.468 7 Rb 0.45460651445870 0.89629592883544 0.31210138638558 85.468 8 Rb 0.54539348554130 0.10370407116456 0.68789861361442 85.468 9 Rb 0.96638315977000 0.17896412659260 0.32774375119536 85.468 10 Rb 0.31844508374365 0.11874523537128 0.89473595350005 85.468 11 Rb 0.03361684023000 0.82103587340740 0.67225624880464 85.468 12 Rb 0.96638315977000 0.32103587340740 0.82774375119536 85.468 13 Na 0.12405264476653 0.37832534297389 0.60954162689695 22.990 14 Na 0.12405264476653 0.12167465702611 0.10954162689695 22.990 15 Na 0.87594735523347 0.87832534297389 0.89045837310305 22.990 16 Na 0.87594735523347 0.62167465702611 0.39045837310305 22.990 17 Pb 0.75926801547865 0.35771918810016 0.00849879385525 207.200 18 Pb 0.24073198452135 0.64228081189984 0.99150120614475 207.200 19 Pb 0.24073198452135 0.85771918810016 0.49150120614475 207.200 20 Pb 0.75926801547865 0.14228081189985 0.50849879385525 207.200 21 O 0.42918386375675 0.74013157492137 0.55501581110502 15.999 22 O 0.42918386375675 0.75986842507863 0.05501581110503 15.999 23 O 0.10546371259738 0.87658027505623 0.95505440057040 15.999 24 O 0.20318370901298 0.99680791587516 0.31319439992180 15.999 25 O 0.22727874892479 0.42591031556422 0.12098384029826 15.999 26 O 0.22727874892479 0.07408968443578 0.62098384029826 15.999 27 O 0.57081613624325 0.24013157492137 0.94498418889498 15.999 28 O 0.57081613624325 0.25986842507863 0.44498418889497 15.999 29 O 0.89453628740262 0.12341972494377 0.04494559942961 15.999 30 O 0.77272125107521 0.57408968443578 0.87901615970174 15.999 31 O 0.79681629098702 0.49680791587516 0.18680560007820 15.999 32 O 0.77272125107521 0.92591031556422 0.37901615970174 15.999 33 O 0.89453628740262 0.37658027505623 0.54494559942960 15.999 34 O 0.79681629098702 0.00319208412484 0.68680560007820 15.999 35 O 0.10546371259738 0.62341972494377 0.45505440057039 15.999 36 O 0.20318370901298 0.50319208412484 0.81319439992180 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 22.034062543866980 0.000000000000000 0.000000000000000 b 0.000000000000000 13.378601819999998 0.000000000000000 c -4.100655341901064 0.000000000000000 10.336658813325739 Atomic positions (fractional): 1 Rb 0.15922254187183 0.19062738231436 0.39473595350006 85.468 > 1 2 Rb 0.65922254187183 0.19062738231436 0.39473595350006 85.468 > 1 3 Rb 0.15922254187183 0.69062738231436 0.39473595350006 85.468 > 1 4 Rb 0.65922254187183 0.69062738231436 0.39473595350006 85.468 > 1 5 Rb 0.01680842011500 0.33948206329630 0.17225624880464 85.468 > 5 6 Rb 0.51680842011500 0.33948206329630 0.17225624880464 85.468 > 5 7 Rb 0.01680842011500 0.83948206329630 0.17225624880464 85.468 > 5 8 Rb 0.51680842011500 0.83948206329630 0.17225624880464 85.468 > 5 9 Rb 0.34077745812817 0.30937261768564 0.60526404649995 85.468 > 9 10 Rb 0.84077745812817 0.30937261768564 0.60526404649995 85.468 > 9 11 Rb 0.34077745812817 0.80937261768564 0.60526404649995 85.468 > 9 12 Rb 0.84077745812817 0.80937261768564 0.60526404649995 85.468 > 9 13 Rb 0.34077745812817 0.44062738231436 0.10526404649995 85.468 > 13 14 Rb 0.84077745812817 0.44062738231436 0.10526404649995 85.468 > 13 15 Rb 0.34077745812817 0.94062738231436 0.10526404649995 85.468 > 13 16 Rb 0.84077745812817 0.94062738231436 0.10526404649995 85.468 > 13 17 Rb 0.27269674277065 0.19814796441772 0.18789861361442 85.468 > 17 18 Rb 0.77269674277065 0.19814796441772 0.18789861361442 85.468 > 17 19 Rb 0.27269674277065 0.69814796441772 0.18789861361442 85.468 > 17 20 Rb 0.77269674277065 0.69814796441772 0.18789861361442 85.468 > 17 21 Rb 0.22730325722935 0.30185203558228 0.81210138638558 85.468 > 21 22 Rb 0.72730325722935 0.30185203558228 0.81210138638558 85.468 > 21 23 Rb 0.22730325722935 0.80185203558228 0.81210138638558 85.468 > 21 24 Rb 0.72730325722935 0.80185203558228 0.81210138638558 85.468 > 21 25 Rb 0.22730325722935 0.44814796441772 0.31210138638558 85.468 > 25 26 Rb 0.72730325722935 0.44814796441772 0.31210138638558 85.468 > 25 27 Rb 0.22730325722935 0.94814796441772 0.31210138638558 85.468 > 25 28 Rb 0.72730325722935 0.94814796441772 0.31210138638558 85.468 > 25 29 Rb 0.27269674277065 0.05185203558228 0.68789861361442 85.468 > 29 30 Rb 0.77269674277065 0.05185203558228 0.68789861361442 85.468 > 29 31 Rb 0.27269674277065 0.55185203558228 0.68789861361442 85.468 > 29 32 Rb 0.77269674277065 0.55185203558228 0.68789861361442 85.468 > 29 33 Rb 0.48319157988500 0.08948206329630 0.32774375119536 85.468 > 33 34 Rb 0.98319157988500 0.08948206329630 0.32774375119536 85.468 > 33 35 Rb 0.48319157988500 0.58948206329630 0.32774375119536 85.468 > 33 36 Rb 0.98319157988500 0.58948206329630 0.32774375119536 85.468 > 33 37 Rb 0.15922254187183 0.05937261768564 0.89473595350005 85.468 > 37 38 Rb 0.65922254187183 0.05937261768564 0.89473595350005 85.468 > 37 39 Rb 0.15922254187183 0.55937261768564 0.89473595350005 85.468 > 37 40 Rb 0.65922254187183 0.55937261768564 0.89473595350005 85.468 > 37 41 Rb 0.01680842011500 0.41051793670370 0.67225624880464 85.468 > 41 42 Rb 0.51680842011500 0.41051793670370 0.67225624880464 85.468 > 41 43 Rb 0.01680842011500 0.91051793670370 0.67225624880464 85.468 > 41 44 Rb 0.51680842011500 0.91051793670370 0.67225624880464 85.468 > 41 45 Rb 0.48319157988500 0.16051793670370 0.82774375119536 85.468 > 45 46 Rb 0.98319157988500 0.16051793670370 0.82774375119536 85.468 > 45 47 Rb 0.48319157988500 0.66051793670370 0.82774375119536 85.468 > 45 48 Rb 0.98319157988500 0.66051793670370 0.82774375119536 85.468 > 45 49 Na 0.06202632238326 0.18916267148694 0.60954162689695 22.990 > 49 50 Na 0.56202632238326 0.18916267148694 0.60954162689695 22.990 > 49 51 Na 0.06202632238326 0.68916267148694 0.60954162689695 22.990 > 49 52 Na 0.56202632238326 0.68916267148694 0.60954162689695 22.990 > 49 53 Na 0.06202632238326 0.06083732851306 0.10954162689695 22.990 > 53 54 Na 0.56202632238326 0.06083732851306 0.10954162689695 22.990 > 53 55 Na 0.06202632238326 0.56083732851306 0.10954162689695 22.990 > 53 56 Na 0.56202632238326 0.56083732851306 0.10954162689695 22.990 > 53 57 Na 0.43797367761674 0.43916267148694 0.89045837310305 22.990 > 57 58 Na 0.93797367761674 0.43916267148694 0.89045837310305 22.990 > 57 59 Na 0.43797367761674 0.93916267148694 0.89045837310305 22.990 > 57 60 Na 0.93797367761674 0.93916267148694 0.89045837310305 22.990 > 57 61 Na 0.43797367761674 0.31083732851306 0.39045837310305 22.990 > 61 62 Na 0.93797367761674 0.31083732851306 0.39045837310305 22.990 > 61 63 Na 0.43797367761674 0.81083732851306 0.39045837310305 22.990 > 61 64 Na 0.93797367761674 0.81083732851306 0.39045837310305 22.990 > 61 65 Pb 0.37963400773933 0.17885959405008 0.00849879385525 207.200 > 65 66 Pb 0.87963400773933 0.17885959405008 0.00849879385525 207.200 > 65 67 Pb 0.37963400773933 0.67885959405008 0.00849879385525 207.200 > 65 68 Pb 0.87963400773933 0.67885959405008 0.00849879385525 207.200 > 65 69 Pb 0.12036599226067 0.32114040594992 0.99150120614475 207.200 > 69 70 Pb 0.62036599226067 0.32114040594992 0.99150120614475 207.200 > 69 71 Pb 0.12036599226067 0.82114040594992 0.99150120614475 207.200 > 69 72 Pb 0.62036599226067 0.82114040594992 0.99150120614475 207.200 > 69 73 Pb 0.12036599226067 0.42885959405008 0.49150120614475 207.200 > 73 74 Pb 0.62036599226067 0.42885959405008 0.49150120614475 207.200 > 73 75 Pb 0.12036599226067 0.92885959405008 0.49150120614475 207.200 > 73 76 Pb 0.62036599226067 0.92885959405008 0.49150120614475 207.200 > 73 77 Pb 0.37963400773933 0.07114040594992 0.50849879385525 207.200 > 77 78 Pb 0.87963400773933 0.07114040594992 0.50849879385525 207.200 > 77 79 Pb 0.37963400773933 0.57114040594992 0.50849879385525 207.200 > 77 80 Pb 0.87963400773933 0.57114040594992 0.50849879385525 207.200 > 77 81 O 0.21459193187837 0.37006578746069 0.55501581110502 15.999 > 81 82 O 0.71459193187837 0.37006578746069 0.55501581110502 15.999 > 81 83 O 0.21459193187837 0.87006578746068 0.55501581110502 15.999 > 81 84 O 0.71459193187837 0.87006578746068 0.55501581110502 15.999 > 81 85 O 0.21459193187837 0.37993421253931 0.05501581110503 15.999 > 85 86 O 0.71459193187837 0.37993421253931 0.05501581110503 15.999 > 85 87 O 0.21459193187837 0.87993421253932 0.05501581110503 15.999 > 85 88 O 0.71459193187837 0.87993421253932 0.05501581110503 15.999 > 85 89 O 0.05273185629869 0.43829013752811 0.95505440057040 15.999 > 89 90 O 0.55273185629869 0.43829013752811 0.95505440057040 15.999 > 89 91 O 0.05273185629869 0.93829013752811 0.95505440057040 15.999 > 89 92 O 0.55273185629869 0.93829013752811 0.95505440057040 15.999 > 89 93 O 0.10159185450649 0.49840395793758 0.31319439992180 15.999 > 93 94 O 0.60159185450649 0.49840395793758 0.31319439992180 15.999 > 93 95 O 0.10159185450649 0.99840395793758 0.31319439992180 15.999 > 93 96 O 0.60159185450649 0.99840395793758 0.31319439992180 15.999 > 93 97 O 0.11363937446240 0.21295515778211 0.12098384029826 15.999 > 97 98 O 0.61363937446240 0.21295515778211 0.12098384029826 15.999 > 97 99 O 0.11363937446240 0.71295515778211 0.12098384029826 15.999 > 97 100 O 0.61363937446240 0.71295515778211 0.12098384029826 15.999 > 97 101 O 0.11363937446240 0.03704484221789 0.62098384029826 15.999 > 101 102 O 0.61363937446240 0.03704484221789 0.62098384029826 15.999 > 101 103 O 0.11363937446240 0.53704484221789 0.62098384029826 15.999 > 101 104 O 0.61363937446240 0.53704484221789 0.62098384029826 15.999 > 101 105 O 0.28540806812163 0.12006578746068 0.94498418889498 15.999 > 105 106 O 0.78540806812163 0.12006578746068 0.94498418889498 15.999 > 105 107 O 0.28540806812163 0.62006578746068 0.94498418889498 15.999 > 105 108 O 0.78540806812163 0.62006578746068 0.94498418889498 15.999 > 105 109 O 0.28540806812163 0.12993421253932 0.44498418889497 15.999 > 109 110 O 0.78540806812163 0.12993421253932 0.44498418889497 15.999 > 109 111 O 0.28540806812163 0.62993421253932 0.44498418889497 15.999 > 109 112 O 0.78540806812163 0.62993421253932 0.44498418889497 15.999 > 109 113 O 0.44726814370131 0.06170986247189 0.04494559942961 15.999 > 113 114 O 0.94726814370131 0.06170986247189 0.04494559942961 15.999 > 113 115 O 0.44726814370131 0.56170986247189 0.04494559942961 15.999 > 113 116 O 0.94726814370131 0.56170986247189 0.04494559942961 15.999 > 113 117 O 0.38636062553760 0.28704484221789 0.87901615970174 15.999 > 117 118 O 0.88636062553760 0.28704484221789 0.87901615970174 15.999 > 117 119 O 0.38636062553760 0.78704484221789 0.87901615970174 15.999 > 117 120 O 0.88636062553760 0.78704484221789 0.87901615970174 15.999 > 117 121 O 0.39840814549351 0.24840395793758 0.18680560007820 15.999 > 121 122 O 0.89840814549351 0.24840395793758 0.18680560007820 15.999 > 121 123 O 0.39840814549351 0.74840395793758 0.18680560007820 15.999 > 121 124 O 0.89840814549351 0.74840395793758 0.18680560007820 15.999 > 121 125 O 0.38636062553760 0.46295515778211 0.37901615970174 15.999 > 125 126 O 0.88636062553760 0.46295515778211 0.37901615970174 15.999 > 125 127 O 0.38636062553760 0.96295515778211 0.37901615970174 15.999 > 125 128 O 0.88636062553760 0.96295515778211 0.37901615970174 15.999 > 125 129 O 0.44726814370131 0.18829013752811 0.54494559942960 15.999 > 129 130 O 0.94726814370131 0.18829013752811 0.54494559942960 15.999 > 129 131 O 0.44726814370131 0.68829013752811 0.54494559942960 15.999 > 129 132 O 0.94726814370131 0.68829013752811 0.54494559942960 15.999 > 129 133 O 0.39840814549351 0.00159604206242 0.68680560007820 15.999 > 133 134 O 0.89840814549351 0.00159604206242 0.68680560007820 15.999 > 133 135 O 0.39840814549351 0.50159604206242 0.68680560007820 15.999 > 133 136 O 0.89840814549351 0.50159604206242 0.68680560007820 15.999 > 133 137 O 0.05273185629869 0.31170986247189 0.45505440057039 15.999 > 137 138 O 0.55273185629869 0.31170986247189 0.45505440057039 15.999 > 137 139 O 0.05273185629869 0.81170986247189 0.45505440057039 15.999 > 137 140 O 0.55273185629869 0.81170986247189 0.45505440057039 15.999 > 137 141 O 0.10159185450649 0.25159604206242 0.81319439992180 15.999 > 141 142 O 0.60159185450649 0.25159604206242 0.81319439992180 15.999 > 141 143 O 0.10159185450649 0.75159604206242 0.81319439992180 15.999 > 141 144 O 0.60159185450649 0.75159604206242 0.81319439992180 15.999 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4462740 0.0000000 0.0018964 0.0000000 3.3882673 0.0000000 0.0018923 0.0000000 3.3581938 -------------------------- Born effective charges -------------------------- 1 Rb 1.1815352 -0.0907297 -0.0206849 -0.0833450 1.3147608 0.0021418 0.0378617 0.0172948 1.0961193 2 Rb 1.2299345 0.0255596 0.0261869 0.0720015 1.0707217 0.1188862 0.0172667 0.1425437 1.2051922 3 Rb 1.1815352 -0.0907297 -0.0206849 -0.0833450 1.3147608 0.0021418 0.0378617 0.0172948 1.0961193 4 Rb 1.1815352 0.0907297 -0.0206849 0.0833450 1.3147608 -0.0021418 0.0378617 -0.0172948 1.0961193 5 Rb 1.2562504 -0.1104927 -0.0050816 -0.0826061 1.0297986 -0.1569643 -0.0652826 -0.1724742 1.2636502 6 Rb 1.2562504 -0.1104927 -0.0050816 -0.0826061 1.0297986 -0.1569643 -0.0652826 -0.1724742 1.2636502 7 Rb 1.2562504 0.1104927 -0.0050816 0.0826061 1.0297986 0.1569643 -0.0652826 0.1724742 1.2636502 8 Rb 1.2562504 0.1104927 -0.0050816 0.0826061 1.0297986 0.1569643 -0.0652826 0.1724742 1.2636502 9 Rb 1.2299345 -0.0255596 0.0261869 -0.0720015 1.0707217 -0.1188862 0.0172667 -0.1425437 1.2051922 10 Rb 1.1815352 0.0907297 -0.0206849 0.0833450 1.3147608 -0.0021418 0.0378617 -0.0172948 1.0961193 11 Rb 1.2299345 -0.0255596 0.0261869 -0.0720015 1.0707217 -0.1188862 0.0172667 -0.1425437 1.2051922 12 Rb 1.2299345 0.0255596 0.0261869 0.0720015 1.0707217 0.1188862 0.0172667 0.1425437 1.2051922 13 Na 1.0616100 -0.0442121 -0.0412459 0.0554505 1.1735520 -0.0186815 0.0017990 0.1644352 1.0973734 14 Na 1.0616100 0.0442121 -0.0412459 -0.0554505 1.1735520 0.0186815 0.0017990 -0.1644352 1.0973734 15 Na 1.0616100 0.0442121 -0.0412459 -0.0554505 1.1735520 0.0186815 0.0017990 -0.1644352 1.0973734 16 Na 1.0616100 -0.0442121 -0.0412459 0.0554505 1.1735520 -0.0186815 0.0017990 0.1644352 1.0973734 17 Pb 2.7489334 -0.0223001 0.0227595 0.0404431 2.6947294 0.0265790 -0.0022342 0.0037430 2.7175295 18 Pb 2.7489334 -0.0223001 0.0227595 0.0404431 2.6947294 0.0265790 -0.0022342 0.0037430 2.7175295 19 Pb 2.7489334 0.0223001 0.0227595 -0.0404431 2.6947294 -0.0265790 -0.0022342 -0.0037430 2.7175295 20 Pb 2.7489334 0.0223001 0.0227595 -0.0404431 2.6947294 -0.0265790 -0.0022342 -0.0037430 2.7175295 21 O -2.2367989 0.2471202 -0.2711200 0.3000368 -1.6388134 0.0902339 -0.3069603 0.1009790 -1.6584607 22 O -2.2367989 -0.2471202 -0.2711200 -0.3000368 -1.6388134 -0.0902339 -0.3069603 -0.1009790 -1.6584607 23 O -1.9262543 0.4457233 -0.0042480 0.4557251 -2.0023955 0.1452260 -0.0212452 0.1669453 -1.5709155 24 O -1.6421492 -0.1044644 0.0847076 -0.0604210 -1.7784755 0.3843957 0.0634584 0.3211423 -2.1878411 25 O -1.6730611 -0.1703168 0.2087264 -0.1853614 -1.8638781 0.3971275 0.2753366 0.4465768 -1.9626473 26 O -1.6730611 0.1703168 0.2087264 0.1853614 -1.8638781 -0.3971275 0.2753366 -0.4465768 -1.9626473 27 O -2.2367989 -0.2471202 -0.2711200 -0.3000368 -1.6388134 -0.0902339 -0.3069603 -0.1009790 -1.6584607 28 O -2.2367989 0.2471202 -0.2711200 0.3000368 -1.6388134 0.0902339 -0.3069603 0.1009790 -1.6584607 29 O -1.9262543 0.4457233 -0.0042480 0.4557251 -2.0023955 0.1452260 -0.0212452 0.1669453 -1.5709155 30 O -1.6730611 -0.1703168 0.2087264 -0.1853614 -1.8638781 0.3971275 0.2753366 0.4465768 -1.9626473 31 O -1.6421492 0.1044644 0.0847076 0.0604210 -1.7784755 -0.3843957 0.0634584 -0.3211423 -2.1878411 32 O -1.6730611 0.1703168 0.2087264 0.1853614 -1.8638781 -0.3971275 0.2753366 -0.4465768 -1.9626473 33 O -1.9262543 -0.4457233 -0.0042480 -0.4557251 -2.0023955 -0.1452260 -0.0212452 -0.1669453 -1.5709155 34 O -1.6421492 -0.1044644 0.0847076 -0.0604210 -1.7784755 0.3843957 0.0634584 0.3211423 -2.1878411 35 O -1.9262543 -0.4457233 -0.0042480 -0.4557251 -2.0023955 -0.1452260 -0.0212452 -0.1669453 -1.5709155 36 O -1.6421492 0.1044644 0.0847076 0.0604210 -1.7784755 -0.3843957 0.0634584 -0.3211423 -2.1878411 ---------------------------------------------------------------------------- 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] [-0.0037 0.0000 0.0093] [ 0.0037 0.0000 -0.0093] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0037 0.0000 0.0093] [ 0.0037 0.0000 -0.0093] 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] [-0.0037 0.0000 0.0093] [ 0.0037 0.0000 -0.0093] 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] [-0.0037 0.0000 0.0093] [ 0.0037 0.0000 -0.0093] 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] [-0.0037 0.0000 0.0093] [ 0.0037 0.0000 -0.0093] 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] [-0.0037 0.0000 0.0093] [ 0.0037 0.0000 -0.0093] 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] [-0.0037 0.0000 0.0093] [ 0.0037 0.0000 -0.0093] Computing fc3[ 93, 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] [-0.0037 0.0000 0.0093] [ 0.0037 0.0000 -0.0093] 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] [-0.0037 0.0000 0.0093] [ 0.0037 0.0000 -0.0093] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 11:17:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 11:17:14]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.017031271933490 0.000000000000000 0.000000000000000 b 0.000000000000000 6.689300909999999 0.000000000000000 c -4.100655341901064 0.000000000000000 10.336658813325739 Atomic positions (fractional): 1 Rb 0.31844508374365 0.38125476462872 0.39473595350006 85.468 2 Rb 0.03361684023000 0.67896412659260 0.17225624880464 85.468 3 Rb 0.68155491625635 0.61874523537128 0.60526404649995 85.468 4 Rb 0.68155491625635 0.88125476462872 0.10526404649995 85.468 5 Rb 0.54539348554130 0.39629592883544 0.18789861361442 85.468 6 Rb 0.45460651445870 0.60370407116456 0.81210138638558 85.468 7 Rb 0.45460651445870 0.89629592883544 0.31210138638558 85.468 8 Rb 0.54539348554130 0.10370407116456 0.68789861361442 85.468 9 Rb 0.96638315977000 0.17896412659260 0.32774375119536 85.468 10 Rb 0.31844508374365 0.11874523537128 0.89473595350005 85.468 11 Rb 0.03361684023000 0.82103587340740 0.67225624880464 85.468 12 Rb 0.96638315977000 0.32103587340740 0.82774375119536 85.468 13 Na 0.12405264476653 0.37832534297389 0.60954162689695 22.990 14 Na 0.12405264476653 0.12167465702611 0.10954162689695 22.990 15 Na 0.87594735523347 0.87832534297389 0.89045837310305 22.990 16 Na 0.87594735523347 0.62167465702611 0.39045837310305 22.990 17 Pb 0.75926801547865 0.35771918810016 0.00849879385525 207.200 18 Pb 0.24073198452135 0.64228081189984 0.99150120614475 207.200 19 Pb 0.24073198452135 0.85771918810016 0.49150120614475 207.200 20 Pb 0.75926801547865 0.14228081189985 0.50849879385525 207.200 21 O 0.42918386375675 0.74013157492137 0.55501581110502 15.999 22 O 0.42918386375675 0.75986842507863 0.05501581110503 15.999 23 O 0.10546371259738 0.87658027505623 0.95505440057040 15.999 24 O 0.20318370901298 0.99680791587516 0.31319439992180 15.999 25 O 0.22727874892479 0.42591031556422 0.12098384029826 15.999 26 O 0.22727874892479 0.07408968443578 0.62098384029826 15.999 27 O 0.57081613624325 0.24013157492137 0.94498418889498 15.999 28 O 0.57081613624325 0.25986842507863 0.44498418889497 15.999 29 O 0.89453628740262 0.12341972494377 0.04494559942961 15.999 30 O 0.77272125107521 0.57408968443578 0.87901615970174 15.999 31 O 0.79681629098702 0.49680791587516 0.18680560007820 15.999 32 O 0.77272125107521 0.92591031556422 0.37901615970174 15.999 33 O 0.89453628740262 0.37658027505623 0.54494559942960 15.999 34 O 0.79681629098702 0.00319208412484 0.68680560007820 15.999 35 O 0.10546371259738 0.62341972494377 0.45505440057039 15.999 36 O 0.20318370901298 0.50319208412484 0.81319439992180 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 22.034062543866980 0.000000000000000 0.000000000000000 b 0.000000000000000 13.378601819999998 0.000000000000000 c -4.100655341901064 0.000000000000000 10.336658813325739 Atomic positions (fractional): 1 Rb 0.15922254187183 0.19062738231436 0.39473595350006 85.468 > 1 2 Rb 0.65922254187183 0.19062738231436 0.39473595350006 85.468 > 1 3 Rb 0.15922254187183 0.69062738231436 0.39473595350006 85.468 > 1 4 Rb 0.65922254187183 0.69062738231436 0.39473595350006 85.468 > 1 5 Rb 0.01680842011500 0.33948206329630 0.17225624880464 85.468 > 5 6 Rb 0.51680842011500 0.33948206329630 0.17225624880464 85.468 > 5 7 Rb 0.01680842011500 0.83948206329630 0.17225624880464 85.468 > 5 8 Rb 0.51680842011500 0.83948206329630 0.17225624880464 85.468 > 5 9 Rb 0.34077745812817 0.30937261768564 0.60526404649995 85.468 > 9 10 Rb 0.84077745812817 0.30937261768564 0.60526404649995 85.468 > 9 11 Rb 0.34077745812817 0.80937261768564 0.60526404649995 85.468 > 9 12 Rb 0.84077745812817 0.80937261768564 0.60526404649995 85.468 > 9 13 Rb 0.34077745812817 0.44062738231436 0.10526404649995 85.468 > 13 14 Rb 0.84077745812817 0.44062738231436 0.10526404649995 85.468 > 13 15 Rb 0.34077745812817 0.94062738231436 0.10526404649995 85.468 > 13 16 Rb 0.84077745812817 0.94062738231436 0.10526404649995 85.468 > 13 17 Rb 0.27269674277065 0.19814796441772 0.18789861361442 85.468 > 17 18 Rb 0.77269674277065 0.19814796441772 0.18789861361442 85.468 > 17 19 Rb 0.27269674277065 0.69814796441772 0.18789861361442 85.468 > 17 20 Rb 0.77269674277065 0.69814796441772 0.18789861361442 85.468 > 17 21 Rb 0.22730325722935 0.30185203558228 0.81210138638558 85.468 > 21 22 Rb 0.72730325722935 0.30185203558228 0.81210138638558 85.468 > 21 23 Rb 0.22730325722935 0.80185203558228 0.81210138638558 85.468 > 21 24 Rb 0.72730325722935 0.80185203558228 0.81210138638558 85.468 > 21 25 Rb 0.22730325722935 0.44814796441772 0.31210138638558 85.468 > 25 26 Rb 0.72730325722935 0.44814796441772 0.31210138638558 85.468 > 25 27 Rb 0.22730325722935 0.94814796441772 0.31210138638558 85.468 > 25 28 Rb 0.72730325722935 0.94814796441772 0.31210138638558 85.468 > 25 29 Rb 0.27269674277065 0.05185203558228 0.68789861361442 85.468 > 29 30 Rb 0.77269674277065 0.05185203558228 0.68789861361442 85.468 > 29 31 Rb 0.27269674277065 0.55185203558228 0.68789861361442 85.468 > 29 32 Rb 0.77269674277065 0.55185203558228 0.68789861361442 85.468 > 29 33 Rb 0.48319157988500 0.08948206329630 0.32774375119536 85.468 > 33 34 Rb 0.98319157988500 0.08948206329630 0.32774375119536 85.468 > 33 35 Rb 0.48319157988500 0.58948206329630 0.32774375119536 85.468 > 33 36 Rb 0.98319157988500 0.58948206329630 0.32774375119536 85.468 > 33 37 Rb 0.15922254187183 0.05937261768564 0.89473595350005 85.468 > 37 38 Rb 0.65922254187183 0.05937261768564 0.89473595350005 85.468 > 37 39 Rb 0.15922254187183 0.55937261768564 0.89473595350005 85.468 > 37 40 Rb 0.65922254187183 0.55937261768564 0.89473595350005 85.468 > 37 41 Rb 0.01680842011500 0.41051793670370 0.67225624880464 85.468 > 41 42 Rb 0.51680842011500 0.41051793670370 0.67225624880464 85.468 > 41 43 Rb 0.01680842011500 0.91051793670370 0.67225624880464 85.468 > 41 44 Rb 0.51680842011500 0.91051793670370 0.67225624880464 85.468 > 41 45 Rb 0.48319157988500 0.16051793670370 0.82774375119536 85.468 > 45 46 Rb 0.98319157988500 0.16051793670370 0.82774375119536 85.468 > 45 47 Rb 0.48319157988500 0.66051793670370 0.82774375119536 85.468 > 45 48 Rb 0.98319157988500 0.66051793670370 0.82774375119536 85.468 > 45 49 Na 0.06202632238326 0.18916267148694 0.60954162689695 22.990 > 49 50 Na 0.56202632238326 0.18916267148694 0.60954162689695 22.990 > 49 51 Na 0.06202632238326 0.68916267148694 0.60954162689695 22.990 > 49 52 Na 0.56202632238326 0.68916267148694 0.60954162689695 22.990 > 49 53 Na 0.06202632238326 0.06083732851306 0.10954162689695 22.990 > 53 54 Na 0.56202632238326 0.06083732851306 0.10954162689695 22.990 > 53 55 Na 0.06202632238326 0.56083732851306 0.10954162689695 22.990 > 53 56 Na 0.56202632238326 0.56083732851306 0.10954162689695 22.990 > 53 57 Na 0.43797367761674 0.43916267148694 0.89045837310305 22.990 > 57 58 Na 0.93797367761674 0.43916267148694 0.89045837310305 22.990 > 57 59 Na 0.43797367761674 0.93916267148694 0.89045837310305 22.990 > 57 60 Na 0.93797367761674 0.93916267148694 0.89045837310305 22.990 > 57 61 Na 0.43797367761674 0.31083732851306 0.39045837310305 22.990 > 61 62 Na 0.93797367761674 0.31083732851306 0.39045837310305 22.990 > 61 63 Na 0.43797367761674 0.81083732851306 0.39045837310305 22.990 > 61 64 Na 0.93797367761674 0.81083732851306 0.39045837310305 22.990 > 61 65 Pb 0.37963400773933 0.17885959405008 0.00849879385525 207.200 > 65 66 Pb 0.87963400773933 0.17885959405008 0.00849879385525 207.200 > 65 67 Pb 0.37963400773933 0.67885959405008 0.00849879385525 207.200 > 65 68 Pb 0.87963400773933 0.67885959405008 0.00849879385525 207.200 > 65 69 Pb 0.12036599226067 0.32114040594992 0.99150120614475 207.200 > 69 70 Pb 0.62036599226067 0.32114040594992 0.99150120614475 207.200 > 69 71 Pb 0.12036599226067 0.82114040594992 0.99150120614475 207.200 > 69 72 Pb 0.62036599226067 0.82114040594992 0.99150120614475 207.200 > 69 73 Pb 0.12036599226067 0.42885959405008 0.49150120614475 207.200 > 73 74 Pb 0.62036599226067 0.42885959405008 0.49150120614475 207.200 > 73 75 Pb 0.12036599226067 0.92885959405008 0.49150120614475 207.200 > 73 76 Pb 0.62036599226067 0.92885959405008 0.49150120614475 207.200 > 73 77 Pb 0.37963400773933 0.07114040594992 0.50849879385525 207.200 > 77 78 Pb 0.87963400773933 0.07114040594992 0.50849879385525 207.200 > 77 79 Pb 0.37963400773933 0.57114040594992 0.50849879385525 207.200 > 77 80 Pb 0.87963400773933 0.57114040594992 0.50849879385525 207.200 > 77 81 O 0.21459193187837 0.37006578746069 0.55501581110502 15.999 > 81 82 O 0.71459193187837 0.37006578746069 0.55501581110502 15.999 > 81 83 O 0.21459193187837 0.87006578746068 0.55501581110502 15.999 > 81 84 O 0.71459193187837 0.87006578746068 0.55501581110502 15.999 > 81 85 O 0.21459193187837 0.37993421253931 0.05501581110503 15.999 > 85 86 O 0.71459193187837 0.37993421253931 0.05501581110503 15.999 > 85 87 O 0.21459193187837 0.87993421253932 0.05501581110503 15.999 > 85 88 O 0.71459193187837 0.87993421253932 0.05501581110503 15.999 > 85 89 O 0.05273185629869 0.43829013752811 0.95505440057040 15.999 > 89 90 O 0.55273185629869 0.43829013752811 0.95505440057040 15.999 > 89 91 O 0.05273185629869 0.93829013752811 0.95505440057040 15.999 > 89 92 O 0.55273185629869 0.93829013752811 0.95505440057040 15.999 > 89 93 O 0.10159185450649 0.49840395793758 0.31319439992180 15.999 > 93 94 O 0.60159185450649 0.49840395793758 0.31319439992180 15.999 > 93 95 O 0.10159185450649 0.99840395793758 0.31319439992180 15.999 > 93 96 O 0.60159185450649 0.99840395793758 0.31319439992180 15.999 > 93 97 O 0.11363937446240 0.21295515778211 0.12098384029826 15.999 > 97 98 O 0.61363937446240 0.21295515778211 0.12098384029826 15.999 > 97 99 O 0.11363937446240 0.71295515778211 0.12098384029826 15.999 > 97 100 O 0.61363937446240 0.71295515778211 0.12098384029826 15.999 > 97 101 O 0.11363937446240 0.03704484221789 0.62098384029826 15.999 > 101 102 O 0.61363937446240 0.03704484221789 0.62098384029826 15.999 > 101 103 O 0.11363937446240 0.53704484221789 0.62098384029826 15.999 > 101 104 O 0.61363937446240 0.53704484221789 0.62098384029826 15.999 > 101 105 O 0.28540806812163 0.12006578746068 0.94498418889498 15.999 > 105 106 O 0.78540806812163 0.12006578746068 0.94498418889498 15.999 > 105 107 O 0.28540806812163 0.62006578746068 0.94498418889498 15.999 > 105 108 O 0.78540806812163 0.62006578746068 0.94498418889498 15.999 > 105 109 O 0.28540806812163 0.12993421253932 0.44498418889497 15.999 > 109 110 O 0.78540806812163 0.12993421253932 0.44498418889497 15.999 > 109 111 O 0.28540806812163 0.62993421253932 0.44498418889497 15.999 > 109 112 O 0.78540806812163 0.62993421253932 0.44498418889497 15.999 > 109 113 O 0.44726814370131 0.06170986247189 0.04494559942961 15.999 > 113 114 O 0.94726814370131 0.06170986247189 0.04494559942961 15.999 > 113 115 O 0.44726814370131 0.56170986247189 0.04494559942961 15.999 > 113 116 O 0.94726814370131 0.56170986247189 0.04494559942961 15.999 > 113 117 O 0.38636062553760 0.28704484221789 0.87901615970174 15.999 > 117 118 O 0.88636062553760 0.28704484221789 0.87901615970174 15.999 > 117 119 O 0.38636062553760 0.78704484221789 0.87901615970174 15.999 > 117 120 O 0.88636062553760 0.78704484221789 0.87901615970174 15.999 > 117 121 O 0.39840814549351 0.24840395793758 0.18680560007820 15.999 > 121 122 O 0.89840814549351 0.24840395793758 0.18680560007820 15.999 > 121 123 O 0.39840814549351 0.74840395793758 0.18680560007820 15.999 > 121 124 O 0.89840814549351 0.74840395793758 0.18680560007820 15.999 > 121 125 O 0.38636062553760 0.46295515778211 0.37901615970174 15.999 > 125 126 O 0.88636062553760 0.46295515778211 0.37901615970174 15.999 > 125 127 O 0.38636062553760 0.96295515778211 0.37901615970174 15.999 > 125 128 O 0.88636062553760 0.96295515778211 0.37901615970174 15.999 > 125 129 O 0.44726814370131 0.18829013752811 0.54494559942960 15.999 > 129 130 O 0.94726814370131 0.18829013752811 0.54494559942960 15.999 > 129 131 O 0.44726814370131 0.68829013752811 0.54494559942960 15.999 > 129 132 O 0.94726814370131 0.68829013752811 0.54494559942960 15.999 > 129 133 O 0.39840814549351 0.00159604206242 0.68680560007820 15.999 > 133 134 O 0.89840814549351 0.00159604206242 0.68680560007820 15.999 > 133 135 O 0.39840814549351 0.50159604206242 0.68680560007820 15.999 > 133 136 O 0.89840814549351 0.50159604206242 0.68680560007820 15.999 > 133 137 O 0.05273185629869 0.31170986247189 0.45505440057039 15.999 > 137 138 O 0.55273185629869 0.31170986247189 0.45505440057039 15.999 > 137 139 O 0.05273185629869 0.81170986247189 0.45505440057039 15.999 > 137 140 O 0.55273185629869 0.81170986247189 0.45505440057039 15.999 > 137 141 O 0.10159185450649 0.25159604206242 0.81319439992180 15.999 > 141 142 O 0.60159185450649 0.25159604206242 0.81319439992180 15.999 > 141 143 O 0.10159185450649 0.75159604206242 0.81319439992180 15.999 > 141 144 O 0.60159185450649 0.75159604206242 0.81319439992180 15.999 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4462740 0.0000000 0.0018964 0.0000000 3.3882673 0.0000000 0.0018923 0.0000000 3.3581938 -------------------------- Born effective charges -------------------------- 1 Rb 1.1815352 -0.0907297 -0.0206849 -0.0833450 1.3147608 0.0021418 0.0378617 0.0172948 1.0961193 2 Rb 1.2299345 0.0255596 0.0261869 0.0720015 1.0707217 0.1188862 0.0172667 0.1425437 1.2051922 3 Rb 1.1815352 -0.0907297 -0.0206849 -0.0833450 1.3147608 0.0021418 0.0378617 0.0172948 1.0961193 4 Rb 1.1815352 0.0907297 -0.0206849 0.0833450 1.3147608 -0.0021418 0.0378617 -0.0172948 1.0961193 5 Rb 1.2562504 -0.1104927 -0.0050816 -0.0826061 1.0297986 -0.1569643 -0.0652826 -0.1724742 1.2636502 6 Rb 1.2562504 -0.1104927 -0.0050816 -0.0826061 1.0297986 -0.1569643 -0.0652826 -0.1724742 1.2636502 7 Rb 1.2562504 0.1104927 -0.0050816 0.0826061 1.0297986 0.1569643 -0.0652826 0.1724742 1.2636502 8 Rb 1.2562504 0.1104927 -0.0050816 0.0826061 1.0297986 0.1569643 -0.0652826 0.1724742 1.2636502 9 Rb 1.2299345 -0.0255596 0.0261869 -0.0720015 1.0707217 -0.1188862 0.0172667 -0.1425437 1.2051922 10 Rb 1.1815352 0.0907297 -0.0206849 0.0833450 1.3147608 -0.0021418 0.0378617 -0.0172948 1.0961193 11 Rb 1.2299345 -0.0255596 0.0261869 -0.0720015 1.0707217 -0.1188862 0.0172667 -0.1425437 1.2051922 12 Rb 1.2299345 0.0255596 0.0261869 0.0720015 1.0707217 0.1188862 0.0172667 0.1425437 1.2051922 13 Na 1.0616100 -0.0442121 -0.0412459 0.0554505 1.1735520 -0.0186815 0.0017990 0.1644352 1.0973734 14 Na 1.0616100 0.0442121 -0.0412459 -0.0554505 1.1735520 0.0186815 0.0017990 -0.1644352 1.0973734 15 Na 1.0616100 0.0442121 -0.0412459 -0.0554505 1.1735520 0.0186815 0.0017990 -0.1644352 1.0973734 16 Na 1.0616100 -0.0442121 -0.0412459 0.0554505 1.1735520 -0.0186815 0.0017990 0.1644352 1.0973734 17 Pb 2.7489334 -0.0223001 0.0227595 0.0404431 2.6947294 0.0265790 -0.0022342 0.0037430 2.7175295 18 Pb 2.7489334 -0.0223001 0.0227595 0.0404431 2.6947294 0.0265790 -0.0022342 0.0037430 2.7175295 19 Pb 2.7489334 0.0223001 0.0227595 -0.0404431 2.6947294 -0.0265790 -0.0022342 -0.0037430 2.7175295 20 Pb 2.7489334 0.0223001 0.0227595 -0.0404431 2.6947294 -0.0265790 -0.0022342 -0.0037430 2.7175295 21 O -2.2367989 0.2471202 -0.2711200 0.3000368 -1.6388134 0.0902339 -0.3069603 0.1009790 -1.6584607 22 O -2.2367989 -0.2471202 -0.2711200 -0.3000368 -1.6388134 -0.0902339 -0.3069603 -0.1009790 -1.6584607 23 O -1.9262543 0.4457233 -0.0042480 0.4557251 -2.0023955 0.1452260 -0.0212452 0.1669453 -1.5709155 24 O -1.6421492 -0.1044644 0.0847076 -0.0604210 -1.7784755 0.3843957 0.0634584 0.3211423 -2.1878411 25 O -1.6730611 -0.1703168 0.2087264 -0.1853614 -1.8638781 0.3971275 0.2753366 0.4465768 -1.9626473 26 O -1.6730611 0.1703168 0.2087264 0.1853614 -1.8638781 -0.3971275 0.2753366 -0.4465768 -1.9626473 27 O -2.2367989 -0.2471202 -0.2711200 -0.3000368 -1.6388134 -0.0902339 -0.3069603 -0.1009790 -1.6584607 28 O -2.2367989 0.2471202 -0.2711200 0.3000368 -1.6388134 0.0902339 -0.3069603 0.1009790 -1.6584607 29 O -1.9262543 0.4457233 -0.0042480 0.4557251 -2.0023955 0.1452260 -0.0212452 0.1669453 -1.5709155 30 O -1.6730611 -0.1703168 0.2087264 -0.1853614 -1.8638781 0.3971275 0.2753366 0.4465768 -1.9626473 31 O -1.6421492 0.1044644 0.0847076 0.0604210 -1.7784755 -0.3843957 0.0634584 -0.3211423 -2.1878411 32 O -1.6730611 0.1703168 0.2087264 0.1853614 -1.8638781 -0.3971275 0.2753366 -0.4465768 -1.9626473 33 O -1.9262543 -0.4457233 -0.0042480 -0.4557251 -2.0023955 -0.1452260 -0.0212452 -0.1669453 -1.5709155 34 O -1.6421492 -0.1044644 0.0847076 -0.0604210 -1.7784755 0.3843957 0.0634584 0.3211423 -2.1878411 35 O -1.9262543 -0.4457233 -0.0042480 -0.4557251 -2.0023955 -0.1452260 -0.0212452 -0.1669453 -1.5709155 36 O -1.6421492 0.1044644 0.0847076 0.0604210 -1.7784755 -0.3843957 0.0634584 -0.3211423 -2.1878411 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 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: 0.45, Number of G-points: 287, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/52) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.945 ( 0.000 0.000 0.000) 0.000 1.022 ( 0.000 0.000 0.000) 0.000 1.207 ( 0.000 0.000 0.000) 0.000 1.208 ( 0.000 0.000 0.000) 0.000 1.387 ( 0.000 0.000 0.000) 0.000 1.407 ( 0.000 0.000 0.000) 0.000 1.523 ( 0.000 0.000 0.000) 0.000 1.542 ( 0.000 0.000 0.000) 0.000 1.596 ( 0.000 0.000 0.000) 0.000 1.738 ( 0.000 0.000 0.000) 0.000 1.767 ( 0.000 0.000 0.000) 0.000 1.832 ( 0.000 0.000 0.000) 0.000 1.842 ( 0.000 0.000 0.000) 0.000 1.926 ( 0.000 0.000 0.000) 0.000 1.958 ( 0.000 0.000 0.000) 0.000 2.031 ( 0.000 0.000 0.000) 0.000 2.051 ( 0.000 0.000 0.000) 0.000 2.140 ( 0.000 0.000 0.000) 0.000 2.156 ( 0.000 0.000 0.000) 0.000 2.185 ( 0.000 0.000 0.000) 0.000 2.256 ( 0.000 0.000 0.000) 0.000 2.411 ( 0.000 0.000 0.000) 0.000 2.412 ( 0.000 0.000 0.000) 0.000 2.426 ( 0.000 0.000 0.000) 0.000 2.441 ( 0.000 0.000 0.000) 0.000 2.493 ( 0.000 0.000 0.000) 0.000 2.513 ( 0.000 0.000 0.000) 0.000 2.610 ( 0.000 0.000 0.000) 0.000 2.624 ( 0.000 0.000 0.000) 0.000 2.629 ( 0.000 0.000 0.000) 0.000 2.775 ( 0.000 0.000 0.000) 0.000 2.788 ( 0.000 0.000 0.000) 0.000 2.792 ( 0.000 0.000 0.000) 0.000 2.870 ( 0.000 0.000 0.000) 0.000 2.878 ( 0.000 0.000 0.000) 0.000 2.899 ( 0.000 0.000 0.000) 0.000 3.057 ( 0.000 0.000 0.000) 0.000 3.066 ( 0.000 0.000 0.000) 0.000 3.099 ( 0.000 0.000 0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 3.214 ( 0.000 0.000 0.000) 0.000 3.266 ( 0.000 0.000 0.000) 0.000 3.288 ( 0.000 0.000 0.000) 0.000 3.326 ( 0.000 0.000 0.000) 0.000 3.339 ( 0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 3.878 ( 0.000 0.000 0.000) 0.000 3.962 ( 0.000 0.000 0.000) 0.000 4.064 ( 0.000 0.000 0.000) 0.000 4.248 ( 0.000 0.000 0.000) 0.000 4.344 ( 0.000 0.000 0.000) 0.000 4.399 ( 0.000 0.000 0.000) 0.000 4.771 ( 0.000 0.000 0.000) 0.000 4.838 ( 0.000 0.000 0.000) 0.000 4.851 ( 0.000 0.000 0.000) 0.000 4.977 ( 0.000 0.000 0.000) 0.000 5.039 ( 0.000 0.000 0.000) 0.000 5.220 ( 0.000 0.000 0.000) 0.000 5.391 ( 0.000 0.000 0.000) 0.000 5.472 ( 0.000 0.000 0.000) 0.000 5.575 ( 0.000 0.000 0.000) 0.000 5.620 ( 0.000 0.000 0.000) 0.000 5.666 ( 0.000 0.000 0.000) 0.000 5.819 ( 0.000 0.000 0.000) 0.000 5.832 ( 0.000 0.000 0.000) 0.000 5.865 ( 0.000 0.000 0.000) 0.000 6.070 ( 0.000 0.000 0.000) 0.000 6.081 ( 0.000 0.000 0.000) 0.000 6.281 ( 0.000 0.000 0.000) 0.000 6.454 ( 0.000 0.000 0.000) 0.000 6.463 ( 0.000 0.000 0.000) 0.000 6.492 ( 0.000 0.000 0.000) 0.000 6.784 ( 0.000 0.000 0.000) 0.000 6.835 ( 0.000 0.000 0.000) 0.000 6.850 ( 0.000 0.000 0.000) 0.000 6.888 ( 0.000 0.000 0.000) 0.000 7.123 ( 0.000 0.000 0.000) 0.000 7.128 ( 0.000 0.000 0.000) 0.000 7.192 ( 0.000 0.000 0.000) 0.000 7.231 ( 0.000 0.000 0.000) 0.000 7.281 ( 0.000 0.000 0.000) 0.000 7.496 ( 0.000 0.000 0.000) 0.000 7.654 ( 0.000 0.000 0.000) 0.000 7.878 ( 0.000 0.000 0.000) 0.000 8.145 ( 0.000 0.000 0.000) 0.000 8.170 ( 0.000 0.000 0.000) 0.000 8.444 ( 0.000 0.000 0.000) 0.000 8.788 ( 0.000 0.000 0.000) 0.000 9.113 ( 0.000 0.000 0.000) 0.000 14.694 ( 0.000 0.000 0.000) 0.000 14.778 ( 0.000 0.000 0.000) 0.000 15.115 ( 0.000 0.000 0.000) 0.000 15.226 ( 0.000 0.000 0.000) 0.000 15.261 ( 0.000 0.000 0.000) 0.000 15.289 ( 0.000 0.000 0.000) 0.000 15.295 ( 0.000 0.000 0.000) 0.000 15.537 ( 0.000 0.000 0.000) 0.000 15.678 ( 0.000 0.000 0.000) 0.000 15.867 ( 0.000 0.000 0.000) 0.000 16.295 ( 0.000 0.000 0.000) 0.000 16.311 ( 0.000 0.000 0.000) 0.000 16.845 ( 0.000 0.000 0.000) 0.000 16.881 ( 0.000 0.000 0.000) 0.000 16.883 ( 0.000 0.000 0.000) 0.000 16.893 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/52) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 16.963 0.000 3.355) 17.292 0.350 ( 15.925 0.000 7.643) 17.664 0.647 ( 26.597 0.000 16.403) 31.249 1.019 ( -1.951 0.000 0.452) 2.003 1.041 ( 8.435 0.000 4.102) 9.379 1.188 ( -1.730 0.000 -1.090) 2.044 1.220 ( 0.764 0.000 1.085) 1.327 1.417 ( 2.341 0.000 -2.709) 3.580 1.422 ( 2.686 0.000 -4.218) 5.001 1.444 ( -5.793 0.000 -3.291) 6.663 1.534 ( -0.160 0.000 -1.150) 1.161 1.592 ( 0.023 0.000 0.750) 0.750 1.700 ( -0.455 0.000 -0.137) 0.475 1.785 ( -4.458 0.000 5.228) 6.870 1.801 ( 2.288 0.000 -1.586) 2.784 1.838 ( -1.712 0.000 5.710) 5.961 1.922 ( -1.446 0.000 -2.087) 2.538 1.993 ( 0.082 0.000 1.672) 1.674 2.022 ( -0.675 0.000 0.623) 0.918 2.091 ( -4.529 0.000 0.010) 4.529 2.111 ( 5.144 0.000 0.950) 5.230 2.153 ( -1.846 0.000 -3.287) 3.770 2.241 ( -0.482 0.000 -2.548) 2.594 2.280 ( -5.147 0.000 -2.129) 5.570 2.342 ( 1.477 0.000 -0.228) 1.494 2.366 ( -2.926 0.000 0.165) 2.930 2.419 ( -3.025 0.000 -1.763) 3.501 2.447 ( -1.914 0.000 -1.930) 2.718 2.461 ( -0.422 0.000 1.118) 1.195 2.535 ( -5.266 0.000 0.587) 5.299 2.587 ( -1.085 0.000 0.921) 1.423 2.614 ( 2.603 0.000 4.061) 4.824 2.731 ( 6.770 0.000 -2.780) 7.319 2.763 ( -0.546 0.000 -1.350) 1.456 2.779 ( -1.225 0.000 -2.197) 2.516 2.792 ( -5.757 0.000 -2.434) 6.250 2.825 ( -0.856 0.000 -2.489) 2.632 2.904 ( -0.028 0.000 2.118) 2.118 2.920 ( 1.013 0.000 2.458) 2.659 3.010 ( -3.278 0.000 0.576) 3.328 3.073 ( -0.393 0.000 0.334) 0.516 3.127 ( -0.604 0.000 2.367) 2.443 3.195 ( -0.451 0.000 -1.916) 1.968 3.256 ( 0.951 0.000 1.117) 1.467 3.277 ( -1.822 0.000 -0.746) 1.969 3.340 ( 3.674 0.000 0.175) 3.678 3.396 ( 2.116 0.000 1.522) 2.607 3.414 ( 3.841 0.000 0.686) 3.902 3.763 ( -2.030 0.000 -0.654) 2.133 3.862 ( -1.713 0.000 -0.181) 1.723 3.982 ( 1.551 0.000 1.171) 1.943 4.088 ( 0.671 0.000 0.426) 0.795 4.263 ( -2.895 0.000 -0.144) 2.899 4.277 ( 2.377 0.000 0.877) 2.533 4.484 ( 2.707 0.000 -1.054) 2.905 4.789 ( 1.010 0.000 0.203) 1.030 4.839 ( -0.272 0.000 1.339) 1.366 4.853 ( -0.075 0.000 0.119) 0.141 4.930 ( -3.049 0.000 -2.418) 3.891 5.052 ( 1.216 0.000 0.168) 1.228 5.216 ( -0.003 0.000 -1.423) 1.423 5.464 ( 2.326 0.000 -5.885) 6.328 5.492 ( 2.407 0.000 -2.942) 3.802 5.560 ( -2.809 0.000 -0.581) 2.868 5.569 ( -0.738 0.000 0.309) 0.800 5.761 ( 2.907 0.000 1.903) 3.474 5.860 ( 3.656 0.000 -2.135) 4.234 5.888 ( 4.256 0.000 3.398) 5.446 6.033 ( -3.091 0.000 6.634) 7.319 6.075 ( -0.454 0.000 1.082) 1.174 6.176 ( 8.546 0.000 1.995) 8.775 6.245 ( -4.013 0.000 1.390) 4.247 6.442 ( -1.580 0.000 -0.917) 1.827 6.521 ( 2.690 0.000 1.470) 3.065 6.769 ( -1.732 0.000 1.623) 2.374 6.800 ( -3.643 0.000 -5.297) 6.429 6.856 ( 1.332 0.000 2.812) 3.112 6.902 ( 2.272 0.000 -0.569) 2.342 7.039 ( -3.428 0.000 -0.812) 3.523 7.110 ( 1.423 0.000 -12.563) 12.644 7.161 ( -3.713 0.000 1.419) 3.974 7.201 ( -0.204 0.000 1.713) 1.725 7.226 ( 3.561 0.000 -8.534) 9.247 7.417 ( 10.406 0.000 -16.328) 19.362 7.544 ( 1.558 0.000 1.540) 2.190 7.597 ( -2.582 0.000 -2.889) 3.874 7.849 ( -1.427 0.000 -2.650) 3.010 7.969 ( -7.792 0.000 0.053) 7.792 8.371 ( 9.289 0.000 2.457) 9.608 8.769 ( -2.128 0.000 0.682) 2.234 9.108 ( -0.960 0.000 0.980) 1.372 9.213 ( -7.176 0.000 19.463) 20.744 14.700 ( 0.531 0.000 0.033) 0.532 15.120 ( 0.331 0.000 0.504) 0.603 15.227 ( -0.187 0.000 0.571) 0.601 15.257 ( 3.086 0.000 -9.450) 9.941 15.292 ( 3.187 0.000 -7.755) 8.384 15.303 ( 2.596 0.000 4.334) 5.053 15.372 ( -4.140 0.000 14.161) 14.754 15.525 ( -0.245 0.000 -3.061) 3.070 15.845 ( -1.854 0.000 -0.669) 1.971 16.250 ( -1.323 0.000 -5.282) 5.445 16.325 ( -1.077 0.000 3.751) 3.903 16.436 ( -0.793 0.000 5.539) 5.596 16.847 ( 0.180 0.000 0.281) 0.334 16.864 ( -1.116 0.000 0.345) 1.168 16.879 ( -0.408 0.000 -0.094) 0.419 16.911 ( 1.154 0.000 -0.350) 1.206 ======================= Grid point 2 (3/52) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 14.249 0.000 3.258) 14.617 0.674 ( 13.193 0.000 6.035) 14.507 0.911 ( -9.035 0.000 -2.270) 9.316 0.992 ( -5.335 0.000 1.090) 5.445 1.153 ( 5.480 0.000 4.178) 6.891 1.231 ( -0.315 0.000 0.330) 0.456 1.308 ( -0.171 0.000 -5.823) 5.825 1.368 ( 17.388 0.000 8.771) 19.475 1.442 ( -0.573 0.000 -1.191) 1.322 1.459 ( 2.061 0.000 0.636) 2.156 1.521 ( 0.808 0.000 0.046) 0.809 1.578 ( -0.787 0.000 -2.427) 2.551 1.728 ( 1.588 0.000 -0.436) 1.646 1.794 ( 0.847 0.000 3.757) 3.851 1.804 ( -2.642 0.000 3.489) 4.377 1.856 ( -6.286 0.000 -3.740) 7.314 1.881 ( 4.436 0.000 -0.242) 4.442 1.964 ( -5.399 0.000 -2.452) 5.930 1.988 ( -5.137 0.000 2.679) 5.794 2.030 ( -3.152 0.000 -3.399) 4.636 2.047 ( 1.096 0.000 -1.218) 1.639 2.090 ( -4.178 0.000 -1.543) 4.454 2.210 ( -0.725 0.000 -1.800) 1.940 2.251 ( 2.920 0.000 -0.090) 2.922 2.315 ( -2.083 0.000 -0.432) 2.128 2.345 ( -3.104 0.000 -0.507) 3.145 2.362 ( -1.533 0.000 -0.159) 1.542 2.399 ( 0.173 0.000 -0.638) 0.661 2.471 ( 0.267 0.000 0.985) 1.020 2.514 ( 2.099 0.000 4.794) 5.233 2.581 ( 0.236 0.000 -0.966) 0.994 2.645 ( -4.446 0.000 -4.160) 6.088 2.699 ( -1.834 0.000 -2.650) 3.223 2.713 ( 2.153 0.000 3.167) 3.830 2.758 ( -0.534 0.000 -0.985) 1.120 2.780 ( -0.075 0.000 -0.152) 0.170 2.854 ( 2.167 0.000 -0.571) 2.241 2.919 ( 0.865 0.000 0.164) 0.880 2.954 ( 0.700 0.000 1.325) 1.499 2.962 ( -2.501 0.000 0.865) 2.646 3.058 ( -0.498 0.000 -1.179) 1.280 3.089 ( -2.232 0.000 0.845) 2.386 3.179 ( -0.235 0.000 -0.345) 0.417 3.245 ( -0.866 0.000 -0.821) 1.194 3.357 ( 5.930 0.000 2.425) 6.406 3.400 ( 2.624 0.000 -0.487) 2.669 3.439 ( 1.058 0.000 0.759) 1.302 3.443 ( -1.244 0.000 -0.739) 1.447 3.709 ( -2.489 0.000 -0.567) 2.552 3.825 ( -1.438 0.000 -0.444) 1.505 4.020 ( 1.161 0.000 0.989) 1.526 4.071 ( -1.407 0.000 0.457) 1.479 4.281 ( 2.260 0.000 0.563) 2.329 4.322 ( 1.417 0.000 0.575) 1.529 4.489 ( -0.566 0.000 -0.815) 0.992 4.809 ( 0.580 0.000 0.331) 0.668 4.840 ( -0.661 0.000 -1.138) 1.316 4.849 ( -0.318 0.000 2.196) 2.219 4.877 ( -0.669 0.000 -1.409) 1.559 5.075 ( 0.836 0.000 0.133) 0.847 5.204 ( -0.171 0.000 -0.877) 0.893 5.467 ( 0.861 0.000 -1.661) 1.871 5.509 ( 0.872 0.000 -0.915) 1.264 5.519 ( -1.165 0.000 -0.366) 1.221 5.559 ( -0.369 0.000 0.123) 0.388 5.779 ( -0.053 0.000 0.432) 0.435 5.919 ( 3.997 0.000 -2.730) 4.840 6.008 ( 2.451 0.000 0.528) 2.507 6.015 ( -3.023 0.000 3.920) 4.950 6.122 ( 4.654 0.000 5.493) 7.199 6.185 ( -2.346 0.000 0.440) 2.387 6.283 ( -1.118 0.000 -1.830) 2.144 6.467 ( 6.827 0.000 3.152) 7.520 6.596 ( 3.219 0.000 1.140) 3.415 6.655 ( -7.126 0.000 -6.477) 9.629 6.755 ( -0.558 0.000 0.787) 0.965 6.879 ( -1.529 0.000 1.456) 2.112 6.964 ( -1.712 0.000 -1.277) 2.136 6.967 ( 5.332 0.000 -0.613) 5.367 7.052 ( 0.547 0.000 -6.217) 6.241 7.078 ( -6.441 0.000 1.282) 6.567 7.223 ( 0.613 0.000 0.903) 1.091 7.229 ( 0.169 0.000 -0.045) 0.175 7.449 ( -3.322 0.000 -3.531) 4.848 7.472 ( 3.333 0.000 -4.029) 5.229 7.669 ( 3.215 0.000 4.629) 5.635 7.802 ( -0.931 0.000 -4.880) 4.968 7.873 ( -3.298 0.000 1.590) 3.661 8.505 ( 3.706 0.000 0.828) 3.797 8.737 ( -1.318 0.000 0.388) 1.374 9.097 ( -0.721 0.000 0.650) 0.971 9.222 ( -1.431 0.000 4.377) 4.605 14.709 ( 0.316 0.000 0.032) 0.317 15.129 ( 0.220 0.000 0.333) 0.400 15.227 ( -0.144 0.000 0.412) 0.436 15.249 ( 0.189 0.000 -0.954) 0.973 15.292 ( 1.102 0.000 -2.845) 3.051 15.396 ( -0.327 0.000 3.007) 3.025 15.397 ( 2.847 0.000 6.461) 7.060 15.481 ( -1.236 0.000 -5.619) 5.753 15.809 ( -1.136 0.000 -0.446) 1.220 16.195 ( -1.109 0.000 -2.232) 2.492 16.327 ( -0.510 0.000 1.201) 1.305 16.459 ( 0.327 0.000 1.208) 1.251 16.852 ( -0.420 0.000 0.165) 0.451 16.855 ( 0.430 0.000 0.389) 0.580 16.868 ( -0.587 0.000 -0.259) 0.641 16.924 ( 0.426 0.000 -0.174) 0.460 ======================= Grid point 5 (4/52) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( 0.000 16.673 0.000) 16.673 0.418 ( 0.000 18.763 0.000) 18.763 0.661 ( 0.000 28.045 0.000) 28.045 1.056 ( 0.000 9.706 0.000) 9.706 1.173 ( 0.000 11.767 0.000) 11.767 1.214 ( 0.000 0.051 0.000) 0.051 1.291 ( 0.000 3.243 0.000) 3.243 1.377 ( 0.000 -4.766 0.000) 4.766 1.427 ( 0.000 2.690 0.000) 2.690 1.564 ( 0.000 3.651 0.000) 3.651 1.587 ( 0.000 5.210 0.000) 5.210 1.689 ( 0.000 1.686 0.000) 1.686 1.730 ( 0.000 -4.840 0.000) 4.840 1.780 ( 0.000 3.226 0.000) 3.226 1.803 ( 0.000 -1.758 0.000) 1.758 1.855 ( 0.000 2.108 0.000) 2.108 1.924 ( 0.000 -0.400 0.000) 0.400 1.971 ( 0.000 0.516 0.000) 0.516 2.011 ( 0.000 -2.070 0.000) 2.070 2.045 ( 0.000 -0.611 0.000) 0.611 2.057 ( 0.000 -3.115 0.000) 3.115 2.156 ( 0.000 -2.908 0.000) 2.908 2.221 ( 0.000 -3.188 0.000) 3.188 2.231 ( 0.000 3.545 0.000) 3.545 2.336 ( 0.000 -4.982 0.000) 4.982 2.421 ( 0.000 -2.149 0.000) 2.149 2.427 ( 0.000 -1.346 0.000) 1.346 2.450 ( 0.000 0.134 0.000) 0.134 2.530 ( 0.000 2.588 0.000) 2.588 2.536 ( 0.000 -3.844 0.000) 3.844 2.578 ( 0.000 1.534 0.000) 1.534 2.579 ( 0.000 -2.581 0.000) 2.581 2.637 ( 0.000 -0.473 0.000) 0.473 2.752 ( 0.000 -0.500 0.000) 0.500 2.783 ( 0.000 -1.697 0.000) 1.697 2.786 ( 0.000 -1.921 0.000) 1.921 2.828 ( 0.000 -2.489 0.000) 2.489 2.895 ( 0.000 0.705 0.000) 0.705 2.946 ( 0.000 1.354 0.000) 1.354 3.040 ( 0.000 -0.457 0.000) 0.457 3.050 ( 0.000 0.527 0.000) 0.527 3.096 ( 0.000 -1.712 0.000) 1.712 3.164 ( 0.000 -1.062 0.000) 1.062 3.223 ( 0.000 -0.057 0.000) 0.057 3.238 ( 0.000 -4.470 0.000) 4.470 3.261 ( 0.000 0.630 0.000) 0.630 3.371 ( 0.000 3.144 0.000) 3.144 3.434 ( 0.000 0.171 0.000) 0.171 3.650 ( 0.000 -7.771 0.000) 7.771 3.796 ( 0.000 -6.487 0.000) 6.487 4.078 ( 0.000 5.396 0.000) 5.396 4.105 ( 0.000 3.032 0.000) 3.032 4.293 ( 0.000 3.424 0.000) 3.424 4.410 ( 0.000 5.449 0.000) 5.449 4.411 ( 0.000 0.579 0.000) 0.579 4.737 ( 0.000 -7.999 0.000) 7.999 4.760 ( 0.000 -1.726 0.000) 1.726 4.798 ( 0.000 -3.809 0.000) 3.809 4.984 ( 0.000 0.513 0.000) 0.513 5.068 ( 0.000 -0.357 0.000) 0.357 5.214 ( 0.000 -4.881 0.000) 4.881 5.284 ( 0.000 -8.658 0.000) 8.658 5.518 ( 0.000 1.157 0.000) 1.157 5.549 ( 0.000 3.820 0.000) 3.820 5.741 ( 0.000 -1.067 0.000) 1.067 5.742 ( 0.000 -4.703 0.000) 4.703 5.789 ( 0.000 -1.768 0.000) 1.768 5.804 ( 0.000 6.270 0.000) 6.270 5.952 ( 0.000 2.688 0.000) 2.688 5.971 ( 0.000 -8.165 0.000) 8.165 6.196 ( 0.000 6.052 0.000) 6.052 6.308 ( 0.000 -0.701 0.000) 0.701 6.425 ( 0.000 -0.122 0.000) 0.122 6.440 ( 0.000 -5.266 0.000) 5.266 6.557 ( 0.000 1.443 0.000) 1.443 6.701 ( 0.000 -4.905 0.000) 4.905 6.710 ( 0.000 -3.641 0.000) 3.641 6.863 ( 0.000 1.089 0.000) 1.089 6.976 ( 0.000 -10.422 0.000) 10.422 7.116 ( 0.000 -3.877 0.000) 3.877 7.133 ( 0.000 -2.484 0.000) 2.484 7.161 ( 0.000 0.900 0.000) 0.900 7.398 ( 0.000 6.664 0.000) 6.664 7.659 ( 0.000 13.247 0.000) 13.247 7.709 ( 0.000 4.288 0.000) 4.288 8.046 ( 0.000 11.818 0.000) 11.818 8.069 ( 0.000 -4.604 0.000) 4.604 8.211 ( 0.000 3.941 0.000) 3.941 8.377 ( 0.000 1.448 0.000) 1.448 8.477 ( 0.000 2.727 0.000) 2.727 8.735 ( 0.000 -4.953 0.000) 4.953 9.153 ( 0.000 -4.458 0.000) 4.458 14.785 ( 0.000 0.622 0.000) 0.622 14.868 ( 0.000 -0.130 0.000) 0.130 15.221 ( 0.000 -0.714 0.000) 0.714 15.250 ( 0.000 -0.538 0.000) 0.538 15.284 ( 0.000 -0.173 0.000) 0.173 15.314 ( 0.000 1.252 0.000) 1.252 15.397 ( 0.000 -7.544 0.000) 7.544 15.813 ( 0.000 7.429 0.000) 7.429 15.816 ( 0.000 -4.422 0.000) 4.422 16.130 ( 0.000 0.193 0.000) 0.193 16.270 ( 0.000 -2.126 0.000) 2.126 16.344 ( 0.000 -2.787 0.000) 2.787 16.848 ( 0.000 0.277 0.000) 0.277 16.866 ( 0.000 -1.125 0.000) 1.125 16.918 ( 0.000 2.013 0.000) 2.013 16.983 ( 0.000 1.507 0.000) 1.507 ======================= Grid point 6 (5/52) ======================= q-point: ( 0.20 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 8.458 13.623 7.023) 17.506 0.531 ( 11.298 11.253 6.848) 17.354 0.877 ( 15.623 17.509 7.628) 24.675 1.055 ( 1.603 5.862 -1.494) 6.258 1.192 ( -0.153 7.595 -1.912) 7.834 1.209 ( -0.222 1.819 -1.219) 2.201 1.289 ( -0.319 6.963 3.748) 7.914 1.340 ( -1.302 -5.025 -4.602) 6.937 1.434 ( 0.472 1.105 -1.810) 2.172 1.513 ( -2.181 4.152 -3.609) 5.918 1.581 ( -0.631 1.992 0.539) 2.158 1.614 ( -4.105 2.419 1.426) 4.973 1.692 ( -2.475 0.731 -2.086) 3.318 1.756 ( 1.747 -3.629 0.204) 4.033 1.832 ( -1.284 2.781 1.616) 3.463 1.887 ( 1.481 4.451 3.606) 5.917 1.942 ( -2.474 -0.324 -1.482) 2.902 1.960 ( -0.675 -2.465 3.583) 4.402 2.010 ( 0.283 -2.508 -2.572) 3.603 2.054 ( -0.552 0.686 -1.127) 1.430 2.077 ( 0.592 -3.877 -0.438) 3.946 2.128 ( -0.693 -2.559 -0.948) 2.816 2.212 ( 1.359 -1.504 -0.021) 2.027 2.281 ( 0.371 2.987 3.262) 4.439 2.342 ( 1.392 -1.931 0.461) 2.425 2.373 ( -3.019 -0.641 -2.165) 3.770 2.394 ( -1.414 -0.605 -1.430) 2.101 2.450 ( -0.643 0.885 -1.695) 2.018 2.473 ( -0.688 -0.836 2.823) 3.024 2.529 ( -4.877 -0.660 0.002) 4.921 2.573 ( 0.181 -1.064 -0.535) 1.204 2.623 ( 2.038 -0.332 1.626) 2.628 2.701 ( 3.143 0.736 -0.061) 3.228 2.717 ( -3.492 -2.703 -1.121) 4.556 2.752 ( 1.943 -1.489 -0.880) 2.602 2.810 ( -3.960 -0.017 -3.176) 5.077 2.824 ( 1.048 -1.713 1.668) 2.610 2.873 ( -1.283 -1.237 0.641) 1.894 2.918 ( -0.483 -1.182 0.075) 1.279 3.029 ( -2.191 1.591 0.446) 2.745 3.059 ( 0.338 0.032 -1.689) 1.723 3.139 ( 3.765 -2.207 1.771) 4.710 3.155 ( -2.191 -1.612 -0.615) 2.789 3.221 ( 4.888 -4.229 0.228) 6.468 3.256 ( 0.981 -0.491 -1.185) 1.615 3.306 ( -0.975 1.011 1.016) 1.734 3.348 ( 2.645 0.843 -0.638) 2.848 3.501 ( 1.417 0.323 2.218) 2.652 3.644 ( -0.055 -7.723 1.115) 7.803 3.772 ( -2.395 -6.971 -0.641) 7.399 4.033 ( -1.565 2.794 -1.327) 3.466 4.136 ( -0.132 3.260 1.179) 3.470 4.278 ( -0.594 2.777 1.030) 3.021 4.353 ( -0.397 4.839 -0.831) 4.926 4.497 ( 3.133 1.010 -0.142) 3.295 4.737 ( -0.220 -7.511 1.729) 7.710 4.763 ( 0.124 -2.589 -0.247) 2.604 4.801 ( -0.544 -4.195 0.367) 4.247 4.971 ( -0.812 3.042 -1.035) 3.314 5.082 ( 1.426 -0.898 -0.325) 1.716 5.167 ( -1.611 -2.753 -1.213) 3.413 5.262 ( -1.456 -9.823 -1.306) 10.016 5.512 ( -1.101 1.215 1.769) 2.412 5.535 ( 1.083 1.676 -6.169) 6.484 5.683 ( -0.916 -1.018 -0.311) 1.404 5.724 ( -0.892 -2.872 -0.257) 3.018 5.858 ( 6.607 -0.246 1.151) 6.711 5.874 ( 2.958 2.817 1.525) 4.360 5.962 ( -0.493 -7.489 -0.013) 7.505 6.072 ( 4.445 0.413 5.453) 7.048 6.223 ( -2.472 0.185 1.790) 3.058 6.283 ( 4.584 6.340 1.113) 7.902 6.433 ( -1.176 -0.639 -2.913) 3.206 6.486 ( 4.000 -3.432 2.199) 5.711 6.636 ( 3.861 -10.400 -3.246) 11.558 6.706 ( 1.491 -4.449 1.146) 4.830 6.735 ( 2.885 -2.637 1.602) 4.224 6.831 ( -2.758 -2.966 -5.585) 6.899 6.970 ( 0.125 -2.733 3.752) 4.644 7.105 ( -1.879 -3.234 -1.104) 3.900 7.153 ( -1.283 -1.049 1.015) 1.943 7.215 ( 4.247 0.360 4.030) 5.866 7.357 ( -2.531 5.239 -1.472) 6.002 7.608 ( -3.224 6.995 -11.363) 13.727 7.689 ( -4.443 13.202 -3.577) 14.382 7.812 ( -9.787 13.212 -7.334) 18.003 7.977 ( -6.441 1.526 4.086) 7.779 8.037 ( -0.438 13.524 -6.848) 15.166 8.340 ( 7.850 -1.694 1.307) 8.137 8.686 ( -2.608 -6.125 2.786) 7.216 8.973 ( 10.347 -7.830 10.309) 16.573 9.145 ( -1.705 -4.462 3.377) 5.850 14.728 ( -1.529 1.769 -0.573) 2.407 14.968 ( 4.084 -5.461 2.618) 7.304 15.218 ( -1.835 -1.098 4.914) 5.359 15.256 ( -0.402 -0.051 0.366) 0.546 15.294 ( 0.623 0.809 -0.874) 1.345 15.332 ( 3.588 -0.310 -2.808) 4.567 15.379 ( -0.890 -3.374 1.329) 3.734 15.649 ( -6.195 7.119 -5.455) 10.900 15.813 ( -1.047 -1.594 -1.389) 2.360 16.122 ( 0.072 -5.676 -6.342) 8.511 16.302 ( -0.342 -1.831 4.152) 4.551 16.426 ( 3.372 -1.675 5.002) 6.261 16.850 ( 0.174 0.174 0.032) 0.249 16.864 ( -0.251 -0.728 0.202) 0.796 16.920 ( -0.128 2.541 0.382) 2.573 16.965 ( -0.706 3.215 -0.888) 3.409 ======================= Grid point 7 (6/52) ======================= q-point: ( 0.40 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 10.537 8.411 6.156) 14.821 0.799 ( 11.285 8.480 5.504) 15.151 0.985 ( -6.604 4.823 -2.730) 8.621 1.059 ( -5.587 5.553 -2.635) 8.307 1.189 ( 0.418 1.297 1.762) 2.227 1.214 ( 0.678 -1.073 -2.755) 3.034 1.314 ( 2.451 1.282 -0.100) 2.768 1.369 ( 7.194 1.901 6.434) 9.837 1.408 ( 0.355 -1.069 -3.023) 3.226 1.517 ( 3.077 1.545 -0.696) 3.513 1.559 ( -2.375 -0.215 -2.268) 3.291 1.568 ( -1.533 3.147 1.538) 3.824 1.688 ( 1.795 0.547 0.140) 1.881 1.786 ( 1.280 -4.048 0.726) 4.307 1.833 ( -4.948 0.378 -0.425) 4.980 1.855 ( 0.108 2.390 1.398) 2.771 1.901 ( -1.671 2.923 -1.609) 3.731 1.930 ( -3.000 -1.483 0.407) 3.371 1.979 ( 0.153 -1.865 -1.437) 2.359 2.042 ( -0.083 0.400 -0.988) 1.069 2.105 ( -0.777 4.669 -0.991) 4.836 2.112 ( 0.427 2.275 3.363) 4.083 2.248 ( -0.192 2.216 -1.143) 2.500 2.263 ( 1.186 2.112 0.212) 2.431 2.325 ( -1.464 1.337 -0.969) 2.206 2.349 ( -1.839 0.588 -0.003) 1.931 2.391 ( -1.788 0.342 -1.481) 2.347 2.406 ( 0.000 2.336 -0.893) 2.501 2.479 ( 2.158 -0.822 2.964) 3.757 2.508 ( 1.235 -0.481 3.472) 3.717 2.569 ( 0.024 -0.829 -2.106) 2.263 2.609 ( -3.930 -2.903 -2.400) 5.443 2.667 ( -1.022 -2.868 2.171) 3.740 2.701 ( -2.291 -0.154 -5.068) 5.564 2.743 ( 1.240 0.501 0.470) 1.418 2.766 ( -0.601 -1.695 1.011) 2.063 2.846 ( 0.675 -2.503 1.635) 3.065 2.893 ( -0.165 -1.646 -1.236) 2.065 2.937 ( 3.396 0.640 0.327) 3.472 2.989 ( -2.032 -0.345 0.456) 2.111 3.049 ( 0.528 -0.453 -1.146) 1.341 3.100 ( -3.575 -0.134 0.533) 3.617 3.185 ( 0.107 1.610 0.484) 1.685 3.264 ( -0.395 1.088 -0.104) 1.162 3.310 ( 5.988 -5.098 -1.351) 7.979 3.341 ( 2.720 -3.473 2.251) 4.952 3.397 ( 1.102 -1.495 -1.238) 2.232 3.485 ( -2.472 1.606 1.396) 3.261 3.653 ( -0.217 -4.330 0.163) 4.339 3.712 ( -2.602 -8.192 -0.770) 8.629 4.020 ( 0.257 -0.411 0.014) 0.485 4.119 ( -1.149 3.285 0.638) 3.538 4.305 ( 1.566 1.773 0.388) 2.397 4.351 ( 0.046 2.376 -0.260) 2.390 4.521 ( 0.228 2.000 -0.139) 2.018 4.751 ( -0.386 -5.500 1.794) 5.798 4.758 ( 0.350 -4.690 -0.460) 4.726 4.784 ( -0.716 -5.456 -0.873) 5.571 4.960 ( 0.004 5.884 -0.125) 5.885 5.092 ( 0.092 -2.549 -0.310) 2.569 5.172 ( 1.690 -0.470 -0.137) 1.759 5.227 ( -1.490 -12.105 -0.428) 12.204 5.493 ( -0.874 1.190 -1.032) 1.801 5.519 ( 0.175 0.081 -1.062) 1.079 5.675 ( -0.173 0.931 -0.163) 0.961 5.717 ( -0.010 -4.174 0.116) 4.176 5.910 ( 2.393 -0.615 -1.728) 3.015 5.950 ( -1.103 -6.064 1.056) 6.253 6.040 ( 7.739 1.913 4.091) 8.960 6.145 ( 0.187 0.822 3.556) 3.655 6.187 ( -1.052 -0.153 -0.567) 1.204 6.317 ( -3.516 3.033 -3.785) 5.991 6.448 ( 6.062 -1.404 2.886) 6.859 6.572 ( -1.005 -3.912 0.415) 4.060 6.647 ( 2.014 -5.170 1.959) 5.884 6.713 ( 0.037 -2.235 -2.376) 3.263 6.724 ( -2.405 -4.876 -2.857) 6.142 6.856 ( 6.603 -4.326 0.267) 7.898 7.005 ( 0.140 0.794 2.232) 2.373 7.030 ( -5.115 -0.684 -0.416) 5.177 7.109 ( -3.390 -3.201 -0.239) 4.668 7.243 ( -0.543 8.645 -0.960) 8.716 7.322 ( -1.202 3.498 -0.441) 3.725 7.498 ( -0.807 2.895 -6.915) 7.540 7.528 ( -1.844 6.326 -2.456) 7.032 7.844 ( 2.517 11.444 5.598) 12.986 7.922 ( -2.952 5.208 3.313) 6.842 7.973 ( -0.831 12.850 -6.719) 14.524 8.454 ( 3.195 -3.948 0.853) 5.150 8.652 ( -1.531 -6.654 0.114) 6.829 9.088 ( 0.556 -1.695 1.164) 2.130 9.163 ( 0.522 -5.273 3.035) 6.107 14.719 ( 0.122 0.891 -0.133) 0.910 15.023 ( 0.812 -7.705 1.211) 7.842 15.228 ( -1.639 -0.491 6.487) 6.709 15.246 ( 0.649 -0.251 -3.684) 3.749 15.278 ( 0.468 1.400 -3.169) 3.496 15.390 ( 0.262 -1.749 1.410) 2.262 15.403 ( 2.543 -0.183 3.145) 4.049 15.539 ( -2.457 3.202 -4.228) 5.846 15.788 ( -0.546 -1.170 -0.725) 1.481 16.071 ( -0.887 -7.436 -2.970) 8.056 16.318 ( -0.195 -0.762 1.627) 1.807 16.484 ( 0.859 0.076 1.382) 1.629 16.855 ( 0.310 -0.103 -0.009) 0.327 16.861 ( -0.322 -0.241 0.165) 0.435 16.916 ( -0.394 4.124 0.255) 4.151 16.957 ( 0.154 2.580 -0.435) 2.621 ======================= Grid point 10 (7/52) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 0.000 15.035 0.000) 15.035 0.779 ( 0.000 14.286 0.000) 14.286 1.104 ( 0.000 11.802 0.000) 11.802 1.212 ( 0.000 0.491 0.000) 0.491 1.228 ( 0.000 -4.327 0.000) 4.327 1.335 ( 0.000 9.603 0.000) 9.603 1.381 ( 0.000 4.682 0.000) 4.682 1.402 ( 0.000 7.042 0.000) 7.042 1.498 ( 0.000 3.497 0.000) 3.497 1.592 ( 0.000 -3.160 0.000) 3.160 1.655 ( 0.000 2.090 0.000) 2.090 1.714 ( 0.000 4.554 0.000) 4.554 1.718 ( 0.000 -5.082 0.000) 5.082 1.758 ( 0.000 4.431 0.000) 4.431 1.847 ( 0.000 1.182 0.000) 1.182 1.932 ( 0.000 3.731 0.000) 3.731 1.934 ( 0.000 3.315 0.000) 3.315 1.965 ( 0.000 -0.831 0.000) 0.831 1.999 ( 0.000 0.389 0.000) 0.389 2.022 ( 0.000 -1.577 0.000) 1.577 2.038 ( 0.000 2.876 0.000) 2.876 2.085 ( 0.000 -1.613 0.000) 1.613 2.159 ( 0.000 -2.716 0.000) 2.716 2.249 ( 0.000 -3.567 0.000) 3.567 2.264 ( 0.000 -1.354 0.000) 1.354 2.331 ( 0.000 -7.045 0.000) 7.045 2.392 ( 0.000 -2.729 0.000) 2.729 2.404 ( 0.000 -0.293 0.000) 0.293 2.468 ( 0.000 -0.906 0.000) 0.906 2.550 ( 0.000 0.524 0.000) 0.524 2.583 ( 0.000 1.824 0.000) 1.824 2.597 ( 0.000 0.126 0.000) 0.126 2.694 ( 0.000 2.228 0.000) 2.228 2.705 ( 0.000 -4.378 0.000) 4.378 2.740 ( 0.000 -1.926 0.000) 1.926 2.774 ( 0.000 2.126 0.000) 2.126 2.791 ( 0.000 -0.714 0.000) 0.714 2.881 ( 0.000 -0.258 0.000) 0.258 2.967 ( 0.000 1.341 0.000) 1.341 2.992 ( 0.000 -5.439 0.000) 5.439 3.041 ( 0.000 -3.043 0.000) 3.043 3.073 ( 0.000 0.350 0.000) 0.350 3.144 ( 0.000 -0.266 0.000) 0.266 3.164 ( 0.000 -0.604 0.000) 0.604 3.191 ( 0.000 -1.561 0.000) 1.561 3.273 ( 0.000 -1.106 0.000) 1.106 3.422 ( 0.000 1.624 0.000) 1.624 3.437 ( 0.000 -0.929 0.000) 0.929 3.529 ( 0.000 -2.605 0.000) 2.605 3.644 ( 0.000 -7.070 0.000) 7.070 4.163 ( 0.000 2.491 0.000) 2.491 4.168 ( 0.000 2.288 0.000) 2.288 4.381 ( 0.000 4.563 0.000) 4.563 4.406 ( 0.000 -1.041 0.000) 1.041 4.496 ( 0.000 0.506 0.000) 0.506 4.591 ( 0.000 -4.303 0.000) 4.303 4.659 ( 0.000 -5.193 0.000) 5.193 4.733 ( 0.000 -4.578 0.000) 4.578 4.959 ( 0.000 -6.083 0.000) 6.083 5.028 ( 0.000 4.110 0.000) 4.110 5.111 ( 0.000 -6.260 0.000) 6.260 5.227 ( 0.000 4.507 0.000) 4.507 5.579 ( 0.000 -3.914 0.000) 3.914 5.580 ( 0.000 3.545 0.000) 3.545 5.621 ( 0.000 -2.033 0.000) 2.033 5.708 ( 0.000 -2.310 0.000) 2.310 5.770 ( 0.000 -1.102 0.000) 1.102 5.774 ( 0.000 -7.297 0.000) 7.297 5.942 ( 0.000 3.849 0.000) 3.849 6.043 ( 0.000 3.106 0.000) 3.106 6.178 ( 0.000 -7.084 0.000) 7.084 6.222 ( 0.000 -4.979 0.000) 4.979 6.303 ( 0.000 -5.461 0.000) 5.461 6.463 ( 0.000 0.871 0.000) 0.871 6.490 ( 0.000 2.229 0.000) 2.229 6.639 ( 0.000 -1.321 0.000) 1.321 6.729 ( 0.000 -4.283 0.000) 4.283 6.887 ( 0.000 5.131 0.000) 5.131 6.919 ( 0.000 3.284 0.000) 3.284 7.065 ( 0.000 -1.240 0.000) 1.240 7.106 ( 0.000 -0.037 0.000) 0.037 7.130 ( 0.000 -4.725 0.000) 4.725 7.543 ( 0.000 7.856 0.000) 7.856 7.802 ( 0.000 4.188 0.000) 4.188 7.824 ( 0.000 0.159 0.000) 0.159 8.064 ( 0.000 6.381 0.000) 6.381 8.271 ( 0.000 8.964 0.000) 8.964 8.330 ( 0.000 5.917 0.000) 5.917 8.396 ( 0.000 -1.115 0.000) 1.115 8.542 ( 0.000 3.100 0.000) 3.100 8.598 ( 0.000 -6.365 0.000) 6.365 9.011 ( 0.000 -8.691 0.000) 8.691 14.801 ( 0.000 0.853 0.000) 0.853 14.862 ( 0.000 -0.469 0.000) 0.469 15.195 ( 0.000 -1.389 0.000) 1.389 15.246 ( 0.000 -1.087 0.000) 1.087 15.262 ( 0.000 -2.563 0.000) 2.563 15.290 ( 0.000 0.576 0.000) 0.576 15.364 ( 0.000 2.551 0.000) 2.551 15.696 ( 0.000 -6.448 0.000) 6.448 15.944 ( 0.000 4.554 0.000) 4.554 16.112 ( 0.000 -2.155 0.000) 2.155 16.222 ( 0.000 -1.827 0.000) 1.827 16.282 ( 0.000 -2.465 0.000) 2.465 16.846 ( 0.000 -0.616 0.000) 0.616 16.853 ( 0.000 0.050 0.000) 0.050 16.965 ( 0.000 2.167 0.000) 2.167 17.012 ( 0.000 0.989 0.000) 0.989 ======================= Grid point 11 (8/52) ======================= q-point: ( 0.20 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 6.365 11.363 3.474) 13.479 0.818 ( 2.959 11.877 3.778) 12.809 1.115 ( -0.900 3.164 -2.281) 4.003 1.187 ( -1.500 -1.831 -4.091) 4.727 1.211 ( -0.157 0.277 -2.382) 2.403 1.291 ( 0.108 6.350 -1.113) 6.448 1.381 ( 0.515 10.117 -0.784) 10.161 1.461 ( 0.417 3.551 0.085) 3.576 1.481 ( -2.459 4.979 -1.726) 5.816 1.562 ( -0.005 -1.151 -0.325) 1.196 1.601 ( -3.505 0.733 -0.808) 3.671 1.651 ( -2.440 0.499 -0.959) 2.669 1.727 ( -3.064 3.127 3.871) 5.844 1.763 ( 1.218 3.111 -2.656) 4.268 1.853 ( -0.835 0.272 2.375) 2.532 1.891 ( -2.611 -3.390 0.365) 4.294 1.910 ( -2.665 -0.266 -1.150) 2.915 1.954 ( -0.798 0.769 -0.373) 1.169 2.019 ( 0.221 2.336 1.120) 2.600 2.035 ( 4.626 -1.864 -3.139) 5.893 2.084 ( 4.684 5.335 -0.928) 7.160 2.119 ( 1.041 2.097 2.349) 3.317 2.193 ( 2.804 -0.410 3.221) 4.290 2.284 ( 1.795 -3.849 1.835) 4.626 2.309 ( 3.666 -1.498 1.169) 4.129 2.342 ( 1.600 -6.007 -1.363) 6.364 2.378 ( -2.711 2.152 3.289) 4.775 2.402 ( 1.426 -2.215 0.639) 2.711 2.471 ( -0.634 0.492 1.032) 1.307 2.547 ( -3.433 1.506 1.155) 3.923 2.556 ( 0.431 -0.311 -0.558) 0.771 2.611 ( 0.785 -0.711 -0.257) 1.090 2.672 ( -1.068 -1.250 0.617) 1.756 2.704 ( -2.901 -0.381 -1.898) 3.487 2.755 ( 0.286 0.294 0.136) 0.432 2.770 ( 0.819 -2.435 0.994) 2.754 2.799 ( 0.059 -0.973 -1.364) 1.677 2.872 ( -1.515 -0.399 -0.512) 1.648 2.914 ( -0.226 2.730 -0.150) 2.744 3.021 ( -1.617 -2.558 -1.091) 3.217 3.038 ( -0.175 -1.986 -0.328) 2.021 3.064 ( 1.446 -2.202 -1.515) 3.039 3.148 ( 1.547 1.010 -1.094) 2.148 3.180 ( 1.432 -1.488 2.596) 3.317 3.241 ( 3.028 -0.793 -0.800) 3.231 3.280 ( 2.616 -2.990 -1.422) 4.219 3.380 ( -2.944 1.387 1.297) 3.504 3.496 ( 3.449 -2.881 1.409) 4.710 3.508 ( -2.405 -1.769 1.317) 3.263 3.618 ( -2.350 -6.687 -0.935) 7.149 4.086 ( -3.299 2.394 -3.548) 5.404 4.203 ( -0.028 2.552 1.824) 3.137 4.349 ( -2.300 2.968 1.370) 3.998 4.427 ( 0.024 0.975 0.124) 0.983 4.501 ( 0.948 -0.921 -0.550) 1.431 4.580 ( -1.240 -6.239 1.211) 6.476 4.645 ( -0.553 -6.182 -1.745) 6.448 4.733 ( -0.283 -4.080 -0.025) 4.090 4.956 ( -0.779 -6.324 0.855) 6.429 5.033 ( 0.078 0.763 -0.607) 0.978 5.094 ( -0.376 -0.215 -0.900) 0.999 5.246 ( 1.270 4.749 1.163) 5.051 5.524 ( -2.558 0.134 0.550) 2.620 5.600 ( -0.678 3.213 -2.451) 4.098 5.613 ( 1.177 -5.525 -1.909) 5.963 5.658 ( -2.318 -1.485 -1.557) 3.163 5.754 ( 1.857 -9.039 -1.161) 9.301 5.858 ( 4.056 -1.216 2.018) 4.691 5.954 ( -0.034 2.953 0.415) 2.982 6.066 ( 3.112 -2.832 -0.424) 4.229 6.177 ( -0.235 -4.886 1.585) 5.142 6.275 ( 2.236 -7.272 0.647) 7.635 6.350 ( 4.038 -1.011 5.258) 6.706 6.474 ( -1.344 0.035 -1.472) 1.993 6.537 ( 5.301 2.319 -1.822) 6.066 6.668 ( 3.264 0.534 3.248) 4.636 6.715 ( 2.076 -3.369 -5.857) 7.068 6.818 ( -3.790 4.806 -0.677) 6.158 6.953 ( 0.136 0.405 3.113) 3.142 7.065 ( -0.791 -0.151 -2.905) 3.015 7.134 ( -0.569 -2.612 3.835) 4.675 7.193 ( 5.835 -1.933 4.622) 7.691 7.474 ( -4.304 6.211 -4.185) 8.638 7.725 ( -2.412 5.826 -3.789) 7.356 7.913 ( -10.488 -1.023 -2.019) 10.730 7.935 ( -1.347 6.327 1.829) 6.722 8.105 ( -5.708 9.539 -0.256) 11.120 8.316 ( -0.372 10.186 -0.697) 10.216 8.354 ( 2.631 4.517 -4.397) 6.831 8.565 ( -2.085 -4.752 -1.206) 5.327 8.819 ( 11.461 -7.098 7.195) 15.281 9.012 ( -0.430 -8.093 1.609) 8.262 14.763 ( -1.866 1.543 -0.617) 2.499 14.888 ( -0.168 -2.674 2.503) 3.667 15.194 ( -0.643 -0.862 3.438) 3.602 15.241 ( 0.009 -2.760 -3.805) 4.701 15.281 ( 0.364 -0.353 4.223) 4.253 15.308 ( 1.583 0.133 1.791) 2.394 15.382 ( 1.909 2.325 -0.067) 3.009 15.649 ( -3.943 -4.529 -2.500) 6.504 15.857 ( -3.051 3.701 -7.319) 8.751 16.035 ( -2.162 -3.275 -8.924) 9.749 16.265 ( 0.852 -1.062 5.298) 5.471 16.375 ( 3.979 -2.791 5.635) 7.441 16.847 ( -0.043 -0.414 0.372) 0.558 16.855 ( 0.291 -0.101 -0.296) 0.428 16.973 ( 0.481 2.179 0.626) 2.317 17.012 ( 0.051 1.308 -0.398) 1.368 ======================= Grid point 12 (9/52) ======================= q-point: ( 0.40 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 4.779 5.231 4.101) 8.187 0.963 ( 8.332 5.962 6.482) 12.123 1.044 ( -2.993 1.027 -2.529) 4.051 1.141 ( -0.807 -1.605 -2.506) 3.083 1.175 ( -1.917 1.407 -5.489) 5.982 1.228 ( -3.171 3.508 -2.740) 5.465 1.370 ( -4.516 4.247 0.149) 6.202 1.424 ( -0.080 2.677 -3.675) 4.547 1.458 ( 1.345 4.826 5.267) 7.270 1.527 ( -2.386 0.570 -5.252) 5.796 1.574 ( 1.021 1.724 -0.798) 2.157 1.664 ( 1.695 2.667 3.552) 4.754 1.703 ( -1.976 0.364 2.026) 2.853 1.767 ( 0.672 2.570 -1.661) 3.133 1.805 ( -2.174 -0.742 -1.874) 2.964 1.856 ( -1.360 -4.027 1.154) 4.404 1.913 ( 1.457 0.424 1.112) 1.881 1.964 ( 0.630 2.108 0.415) 2.239 1.980 ( -2.805 1.987 -0.393) 3.460 2.076 ( 0.990 1.890 -1.078) 2.391 2.146 ( 3.156 0.744 0.303) 3.257 2.211 ( 4.748 5.916 1.962) 7.835 2.271 ( -0.676 -2.177 0.534) 2.341 2.308 ( 2.331 1.486 2.087) 3.464 2.356 ( 1.476 -0.624 2.414) 2.897 2.368 ( 1.200 0.959 0.078) 1.539 2.412 ( 2.948 1.830 0.163) 3.474 2.436 ( -2.313 -1.417 -1.348) 3.029 2.459 ( 2.139 0.555 2.314) 3.199 2.486 ( -2.777 1.564 0.450) 3.219 2.546 ( -0.683 -0.612 -2.059) 2.254 2.575 ( -4.312 0.730 -0.571) 4.410 2.650 ( 0.570 0.524 -1.000) 1.265 2.678 ( -1.405 -0.709 0.139) 1.580 2.722 ( -1.962 -2.005 0.739) 2.901 2.766 ( -0.589 0.188 -0.284) 0.680 2.793 ( 0.747 -2.397 0.496) 2.559 2.840 ( -1.004 -3.686 -1.854) 4.246 2.938 ( 0.508 0.520 0.117) 0.736 2.976 ( -1.093 0.033 -0.054) 1.095 3.031 ( 0.234 -1.347 -0.722) 1.546 3.077 ( 0.049 -1.376 -1.014) 1.710 3.192 ( 3.675 -0.616 0.877) 3.828 3.239 ( 0.977 -1.352 0.290) 1.693 3.266 ( 1.996 -1.815 -0.431) 2.733 3.305 ( -1.113 -4.196 0.006) 4.341 3.357 ( -0.109 2.346 1.029) 2.564 3.471 ( -1.793 -3.800 -0.868) 4.291 3.559 ( 1.557 -3.829 1.537) 4.410 3.572 ( -1.090 -3.131 -0.296) 3.328 4.019 ( -1.496 0.995 -1.536) 2.364 4.201 ( -0.767 4.338 0.934) 4.504 4.328 ( -0.624 -0.480 0.229) 0.820 4.403 ( -1.242 1.921 -0.633) 2.374 4.521 ( 0.769 -2.666 0.724) 2.867 4.567 ( -0.526 -9.245 -0.673) 9.284 4.630 ( -0.190 -5.271 0.065) 5.275 4.721 ( -0.661 -3.020 0.066) 3.092 4.948 ( -0.433 -8.236 0.461) 8.260 5.009 ( -0.869 -3.925 -1.326) 4.233 5.107 ( 1.021 7.329 0.200) 7.402 5.277 ( 0.860 5.498 0.905) 5.638 5.504 ( -0.439 -0.784 0.368) 0.971 5.564 ( -0.770 4.341 -2.303) 4.974 5.613 ( 0.349 -5.495 -0.367) 5.519 5.636 ( -0.371 -3.809 -0.209) 3.832 5.771 ( 0.766 -8.994 -0.534) 9.043 5.899 ( -0.017 -0.151 -0.821) 0.835 6.016 ( 3.257 -5.879 3.593) 7.621 6.127 ( 4.023 -0.736 0.353) 4.105 6.179 ( -0.953 -0.263 0.996) 1.403 6.306 ( 0.179 -9.793 -1.379) 9.891 6.408 ( -0.266 -0.991 -3.344) 3.498 6.448 ( -0.352 -1.120 5.057) 5.191 6.571 ( 0.827 3.951 -2.160) 4.578 6.708 ( -0.191 -0.439 -1.738) 1.802 6.790 ( 1.912 4.516 -0.230) 4.909 6.818 ( 7.991 0.581 1.292) 8.115 6.938 ( -4.428 -2.634 1.017) 5.251 7.037 ( 0.520 2.079 -0.764) 2.276 7.142 ( -2.021 1.294 3.507) 4.249 7.302 ( 2.906 -3.160 2.637) 5.039 7.394 ( -0.414 4.277 0.063) 4.297 7.566 ( -12.016 3.088 -10.239) 16.086 7.708 ( 1.411 9.305 -0.399) 9.420 7.999 ( -2.381 3.497 2.336) 4.832 8.115 ( 3.907 9.464 7.996) 12.991 8.250 ( -2.429 10.991 -8.186) 13.918 8.395 ( 1.336 0.639 1.767) 2.305 8.512 ( -1.535 -4.808 -2.367) 5.575 8.990 ( 3.238 -7.903 3.201) 9.121 9.018 ( 0.247 -7.705 0.283) 7.714 14.745 ( 0.015 1.424 -0.390) 1.476 14.881 ( -1.581 -5.055 1.615) 5.537 15.214 ( -0.727 -1.262 3.398) 3.697 15.223 ( 1.202 -1.971 -3.605) 4.280 15.309 ( 0.460 1.380 2.510) 2.901 15.351 ( 0.659 -0.596 1.641) 1.866 15.425 ( 1.651 1.649 1.430) 2.737 15.551 ( -2.902 -1.500 -3.661) 4.906 15.789 ( -0.486 1.081 -2.840) 3.078 15.945 ( -1.552 -4.484 -4.278) 6.389 16.304 ( 0.298 -0.123 2.115) 2.139 16.451 ( 1.268 -2.783 1.876) 3.588 16.849 ( 0.008 -0.264 0.155) 0.306 16.857 ( 0.090 -0.177 -0.103) 0.224 16.987 ( 0.346 2.333 0.764) 2.480 17.007 ( -0.055 1.732 -0.626) 1.842 ======================= Grid point 15 (10/52) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 0.000 8.796 0.000) 8.796 1.008 ( 0.000 8.195 0.000) 8.195 1.091 ( 0.000 -4.966 0.000) 4.966 1.155 ( 0.000 -4.324 0.000) 4.324 1.326 ( 0.000 5.714 0.000) 5.714 1.404 ( 0.000 -1.805 0.000) 1.805 1.469 ( 0.000 2.965 0.000) 2.965 1.480 ( 0.000 -0.201 0.000) 0.201 1.520 ( 0.000 2.665 0.000) 2.665 1.580 ( 0.000 -2.255 0.000) 2.255 1.671 ( 0.000 1.830 0.000) 1.830 1.745 ( 0.000 5.559 0.000) 5.559 1.755 ( 0.000 -3.682 0.000) 3.682 1.804 ( 0.000 2.048 0.000) 2.048 1.861 ( 0.000 2.572 0.000) 2.572 1.917 ( 0.000 -2.322 0.000) 2.322 1.967 ( 0.000 -2.323 0.000) 2.323 1.985 ( 0.000 -0.472 0.000) 0.472 2.010 ( 0.000 0.765 0.000) 0.765 2.011 ( 0.000 0.762 0.000) 0.762 2.113 ( 0.000 1.077 0.000) 1.077 2.130 ( 0.000 0.742 0.000) 0.742 2.160 ( 0.000 -2.731 0.000) 2.731 2.161 ( 0.000 -3.558 0.000) 3.558 2.210 ( 0.000 6.031 0.000) 6.031 2.254 ( 0.000 0.961 0.000) 0.961 2.358 ( 0.000 -0.709 0.000) 0.709 2.383 ( 0.000 -1.694 0.000) 1.694 2.493 ( 0.000 2.309 0.000) 2.309 2.564 ( 0.000 -1.454 0.000) 1.454 2.588 ( 0.000 -2.317 0.000) 2.317 2.595 ( 0.000 -0.277 0.000) 0.277 2.676 ( 0.000 5.529 0.000) 5.529 2.690 ( 0.000 -0.692 0.000) 0.692 2.701 ( 0.000 -1.552 0.000) 1.552 2.784 ( 0.000 -1.620 0.000) 1.620 2.823 ( 0.000 1.947 0.000) 1.947 2.870 ( 0.000 -4.355 0.000) 4.355 2.887 ( 0.000 -0.125 0.000) 0.125 2.940 ( 0.000 -5.251 0.000) 5.251 3.047 ( 0.000 5.610 0.000) 5.610 3.099 ( 0.000 2.651 0.000) 2.651 3.143 ( 0.000 -0.688 0.000) 0.688 3.146 ( 0.000 -3.350 0.000) 3.350 3.189 ( 0.000 1.788 0.000) 1.788 3.228 ( 0.000 -2.058 0.000) 2.058 3.410 ( 0.000 -0.125 0.000) 0.125 3.440 ( 0.000 -0.824 0.000) 0.824 3.513 ( 0.000 -0.377 0.000) 0.377 3.520 ( 0.000 -3.135 0.000) 3.135 4.186 ( 0.000 0.029 0.000) 0.029 4.187 ( 0.000 -0.123 0.000) 0.123 4.394 ( 0.000 0.854 0.000) 0.854 4.441 ( 0.000 -1.684 0.000) 1.684 4.499 ( 0.000 3.511 0.000) 3.511 4.531 ( 0.000 -0.632 0.000) 0.632 4.571 ( 0.000 -3.472 0.000) 3.472 4.610 ( 0.000 -5.859 0.000) 5.859 4.915 ( 0.000 1.490 0.000) 1.490 4.979 ( 0.000 -4.226 0.000) 4.226 5.195 ( 0.000 8.853 0.000) 8.853 5.341 ( 0.000 2.619 0.000) 2.619 5.430 ( 0.000 -4.582 0.000) 4.582 5.540 ( 0.000 -7.712 0.000) 7.712 5.648 ( 0.000 2.497 0.000) 2.497 5.676 ( 0.000 2.579 0.000) 2.579 5.710 ( 0.000 -2.285 0.000) 2.285 5.732 ( 0.000 -2.287 0.000) 2.287 5.964 ( 0.000 -0.127 0.000) 0.127 6.009 ( 0.000 -3.708 0.000) 3.708 6.083 ( 0.000 -0.233 0.000) 0.233 6.128 ( 0.000 -3.970 0.000) 3.970 6.315 ( 0.000 4.893 0.000) 4.893 6.414 ( 0.000 -3.679 0.000) 3.679 6.624 ( 0.000 1.998 0.000) 1.998 6.625 ( 0.000 -0.195 0.000) 0.195 6.691 ( 0.000 6.647 0.000) 6.647 6.903 ( 0.000 -8.457 0.000) 8.457 6.982 ( 0.000 2.984 0.000) 2.984 7.022 ( 0.000 -1.429 0.000) 1.429 7.062 ( 0.000 1.027 0.000) 1.027 7.099 ( 0.000 -1.321 0.000) 1.321 7.717 ( 0.000 6.107 0.000) 6.107 7.789 ( 0.000 -2.004 0.000) 2.004 7.928 ( 0.000 9.334 0.000) 9.334 8.144 ( 0.000 -5.637 0.000) 5.637 8.328 ( 0.000 0.762 0.000) 0.762 8.385 ( 0.000 -1.004 0.000) 1.004 8.449 ( 0.000 6.806 0.000) 6.806 8.530 ( 0.000 -1.475 0.000) 1.475 8.624 ( 0.000 5.511 0.000) 5.511 8.801 ( 0.000 -10.173 0.000) 10.173 14.823 ( 0.000 1.136 0.000) 1.136 14.846 ( 0.000 -0.974 0.000) 0.974 15.175 ( 0.000 -0.222 0.000) 0.222 15.191 ( 0.000 -1.765 0.000) 1.765 15.279 ( 0.000 1.359 0.000) 1.359 15.297 ( 0.000 -0.163 0.000) 0.163 15.439 ( 0.000 4.524 0.000) 4.524 15.556 ( 0.000 -6.318 0.000) 6.318 16.008 ( 0.000 1.924 0.000) 1.924 16.054 ( 0.000 -2.668 0.000) 2.668 16.211 ( 0.000 0.835 0.000) 0.835 16.241 ( 0.000 -1.653 0.000) 1.653 16.842 ( 0.000 0.148 0.000) 0.148 16.849 ( 0.000 -0.376 0.000) 0.376 17.004 ( 0.000 1.360 0.000) 1.360 17.021 ( 0.000 -0.208 0.000) 0.208 ======================= Grid point 16 (11/52) ======================= q-point: ( 0.20 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 1.139 5.450 -2.239) 6.001 0.998 ( -0.242 7.416 1.232) 7.522 1.053 ( -2.058 -3.907 -3.189) 5.447 1.135 ( -1.397 -4.423 -1.143) 4.777 1.296 ( -0.301 5.094 -6.827) 8.523 1.362 ( -0.336 -0.250 -4.117) 4.138 1.492 ( 1.171 1.054 -0.438) 1.635 1.511 ( 0.960 0.341 0.003) 1.018 1.558 ( 3.312 3.317 0.266) 4.694 1.603 ( -4.241 5.221 2.450) 7.159 1.613 ( -1.852 -0.667 -2.182) 2.939 1.667 ( -3.802 -0.049 4.412) 5.824 1.735 ( -1.563 1.011 -0.391) 1.902 1.798 ( -2.624 -1.026 0.592) 2.879 1.841 ( -1.778 -0.293 -3.102) 3.588 1.872 ( -4.177 -1.883 -6.221) 7.726 1.933 ( 1.341 0.609 -0.985) 1.772 1.940 ( 1.338 0.455 -1.572) 2.114 2.040 ( -0.600 3.901 1.933) 4.395 2.073 ( 1.968 0.478 2.169) 2.967 2.113 ( 1.939 -3.568 3.348) 5.263 2.161 ( -0.537 -5.717 1.087) 5.845 2.195 ( 2.824 0.109 -0.305) 2.842 2.217 ( 3.951 -1.056 1.516) 4.361 2.251 ( 3.677 5.685 2.808) 7.330 2.309 ( 3.799 0.073 3.669) 5.282 2.381 ( 2.926 1.549 2.137) 3.940 2.415 ( 1.410 -0.116 4.144) 4.379 2.501 ( -0.755 1.914 0.622) 2.149 2.545 ( -2.672 -1.194 2.101) 3.603 2.572 ( -0.573 0.354 1.716) 1.844 2.584 ( -2.164 -1.100 2.622) 3.574 2.671 ( 0.167 0.500 -2.758) 2.808 2.699 ( 0.931 2.166 -0.028) 2.357 2.716 ( 0.930 -2.379 -0.023) 2.555 2.757 ( -1.943 -1.431 -0.736) 2.523 2.785 ( -2.195 0.915 -1.139) 2.637 2.849 ( -1.028 -1.560 -4.018) 4.431 2.944 ( 1.443 -2.676 2.815) 4.143 2.964 ( 2.926 -1.673 0.111) 3.373 3.043 ( -0.618 3.119 -2.001) 3.756 3.068 ( -0.945 1.700 -1.010) 2.192 3.143 ( 0.748 -0.567 -1.361) 1.653 3.164 ( 1.068 -1.058 -4.042) 4.312 3.223 ( 1.997 -0.500 2.332) 3.111 3.234 ( 2.135 -0.438 0.136) 2.184 3.393 ( -1.248 0.405 0.473) 1.394 3.435 ( -0.329 -2.791 0.190) 2.817 3.498 ( -1.779 -0.339 0.081) 1.813 3.519 ( 0.031 -1.857 1.187) 2.204 4.142 ( -2.388 3.005 -2.763) 4.729 4.209 ( 0.504 -2.363 1.210) 2.702 4.381 ( -1.918 0.157 -0.168) 1.932 4.405 ( -2.608 -1.623 -0.752) 3.163 4.480 ( -1.902 0.492 0.939) 2.178 4.509 ( -3.459 -1.143 1.087) 3.801 4.560 ( 0.899 -1.085 -1.572) 2.111 4.612 ( 0.818 -5.738 -0.771) 5.847 4.912 ( -1.282 1.299 0.857) 2.016 4.968 ( -1.313 -3.541 -0.652) 3.833 5.226 ( 2.726 8.747 0.832) 9.200 5.364 ( 1.650 4.445 0.891) 4.824 5.433 ( 0.440 -6.545 0.650) 6.592 5.526 ( -1.058 -6.060 -0.851) 6.210 5.583 ( -2.699 -0.321 -2.461) 3.666 5.622 ( -3.140 -2.195 -2.402) 4.522 5.713 ( 1.566 4.228 -0.803) 4.580 5.804 ( 3.129 -3.905 1.106) 5.125 6.004 ( -3.057 2.435 -1.660) 4.246 6.020 ( 3.535 0.355 1.488) 3.852 6.068 ( 4.229 -3.885 2.434) 6.237 6.113 ( -1.204 -6.409 -1.345) 6.658 6.403 ( 5.356 3.463 1.926) 6.662 6.463 ( 2.794 -1.730 -1.258) 3.519 6.598 ( 1.197 2.240 -3.478) 4.307 6.642 ( 2.279 -2.593 -4.090) 5.352 6.743 ( 3.086 6.889 6.723) 10.108 6.905 ( -0.130 -4.770 0.822) 4.842 6.939 ( -3.297 3.410 1.468) 4.966 7.028 ( -0.661 -4.638 5.677) 7.360 7.095 ( 2.349 2.683 -1.052) 3.718 7.156 ( 4.147 -2.364 1.222) 4.927 7.642 ( -6.504 9.003 -3.370) 11.607 7.814 ( -4.512 -5.769 3.007) 7.917 7.868 ( -1.995 5.769 -2.477) 6.587 7.977 ( -6.414 -2.697 -3.573) 7.822 8.286 ( -1.911 7.071 -2.697) 7.805 8.410 ( -0.730 -3.575 -5.743) 6.805 8.480 ( 0.723 7.510 5.218) 9.173 8.589 ( 2.698 7.071 -0.744) 7.605 8.667 ( 5.002 -5.967 4.080) 8.790 8.812 ( 0.583 -10.125 1.088) 10.200 14.797 ( -1.946 1.748 0.155) 2.621 14.839 ( -1.821 -2.108 1.319) 3.082 15.184 ( 0.057 -0.091 1.943) 1.946 15.194 ( -0.445 -1.196 -0.034) 1.277 15.291 ( 0.851 0.772 2.348) 2.614 15.306 ( 0.818 -0.422 1.603) 1.849 15.449 ( 0.889 3.818 0.257) 3.928 15.543 ( -1.211 -4.904 -0.511) 5.077 15.917 ( -3.163 2.231 -9.593) 10.344 15.969 ( -2.774 -2.799 -9.652) 10.425 16.270 ( 1.840 1.430 5.844) 6.291 16.316 ( 2.899 -2.612 5.812) 7.001 16.844 ( 0.093 0.119 0.245) 0.288 16.850 ( 0.171 -0.361 -0.152) 0.428 17.009 ( 0.386 1.231 0.419) 1.356 17.024 ( 0.270 -0.100 -0.000) 0.288 ======================= Grid point 17 (12/52) ======================= q-point: ( 0.40 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( -0.153 0.246 -0.925) 0.969 0.981 ( -1.577 -1.565 -1.912) 2.931 1.083 ( 5.102 2.365 2.632) 6.209 1.123 ( 1.316 -1.345 -0.472) 1.940 1.238 ( -1.750 3.878 -3.993) 5.835 1.281 ( -4.542 0.242 -4.736) 6.566 1.492 ( -1.626 5.632 0.359) 5.873 1.507 ( -1.261 4.977 -1.195) 5.271 1.546 ( 0.282 1.880 0.817) 2.069 1.556 ( -0.917 0.266 0.491) 1.073 1.604 ( 0.588 2.628 -1.211) 2.952 1.665 ( -0.808 0.804 1.647) 2.003 1.728 ( -0.909 -3.607 -0.876) 3.821 1.761 ( -0.941 -2.630 1.302) 3.082 1.773 ( -0.758 0.390 -0.221) 0.880 1.816 ( -0.597 -1.277 -2.741) 3.082 1.940 ( 0.358 2.511 -0.286) 2.552 1.973 ( 1.808 -0.710 0.430) 1.989 2.034 ( -0.360 3.393 -0.114) 3.414 2.077 ( -1.360 -0.725 -0.011) 1.541 2.171 ( 1.148 -3.996 2.480) 4.841 2.179 ( 1.210 -5.132 0.361) 5.285 2.214 ( 0.622 1.346 -1.862) 2.380 2.280 ( 2.243 -2.874 -0.735) 3.719 2.370 ( 4.877 3.577 3.837) 7.163 2.404 ( 2.306 0.466 3.607) 4.306 2.436 ( -1.101 1.228 0.248) 1.668 2.462 ( -0.827 -0.871 1.629) 2.023 2.514 ( 3.681 3.767 3.024) 6.073 2.536 ( 0.379 4.712 5.646) 7.364 2.567 ( 0.079 -0.737 0.953) 1.207 2.608 ( 0.969 2.685 -1.342) 3.154 2.638 ( -0.971 -1.573 -0.003) 1.849 2.682 ( -2.900 -0.042 1.054) 3.086 2.712 ( -1.754 0.907 -2.506) 3.191 2.733 ( 0.856 -2.171 -0.973) 2.528 2.748 ( -1.151 -1.465 -1.998) 2.732 2.763 ( -3.077 -2.253 -3.697) 5.312 2.975 ( 0.945 1.920 0.769) 2.274 3.000 ( 0.016 1.959 -0.015) 1.959 3.015 ( -0.605 0.318 -0.284) 0.741 3.072 ( 1.439 -0.688 -0.204) 1.608 3.130 ( 0.334 -3.144 -1.521) 3.508 3.161 ( 0.486 -4.130 -2.082) 4.651 3.251 ( -0.793 -0.179 0.772) 1.121 3.257 ( 0.178 -0.191 -0.377) 0.459 3.396 ( 0.998 1.065 0.100) 1.463 3.450 ( 0.245 -0.220 -0.447) 0.556 3.478 ( 0.664 -0.483 1.329) 1.562 3.535 ( 0.262 -2.278 1.426) 2.700 4.079 ( -1.821 4.709 -1.737) 5.339 4.214 ( -0.551 -6.911 -0.181) 6.935 4.315 ( -2.406 3.744 0.331) 4.463 4.391 ( -0.541 -2.917 0.659) 3.039 4.449 ( -1.334 -1.064 0.034) 1.707 4.464 ( -1.066 -2.401 -0.390) 2.656 4.575 ( 0.938 0.093 -0.329) 0.999 4.622 ( 0.589 -4.460 -0.441) 4.520 4.882 ( -1.569 0.817 0.258) 1.788 4.931 ( -1.439 -3.277 -0.562) 3.622 5.279 ( 1.788 8.415 0.397) 8.612 5.397 ( 0.913 5.519 0.896) 5.665 5.455 ( 0.926 -7.297 0.436) 7.369 5.508 ( -0.150 -1.561 -0.147) 1.575 5.536 ( -1.204 -4.215 -1.200) 4.545 5.571 ( -1.098 -3.508 -1.262) 3.886 5.724 ( 0.475 5.078 -0.653) 5.142 5.853 ( 1.300 -6.405 0.491) 6.554 5.942 ( -1.596 3.201 -0.691) 3.643 6.073 ( -0.837 -8.803 -0.335) 8.849 6.134 ( 4.559 1.062 2.141) 5.147 6.166 ( 2.594 -1.574 1.646) 3.452 6.435 ( -0.425 1.610 -4.177) 4.497 6.453 ( -1.230 0.101 -0.260) 1.261 6.638 ( 3.355 1.999 -0.583) 3.949 6.678 ( 2.490 -1.925 -1.228) 3.378 6.832 ( 1.830 2.281 1.290) 3.196 6.881 ( -3.225 -1.474 0.891) 3.656 6.952 ( 2.989 6.548 3.057) 7.820 7.093 ( 1.928 -5.377 5.404) 7.863 7.121 ( 0.532 4.599 0.525) 4.659 7.218 ( 1.797 -4.129 0.477) 4.528 7.490 ( -4.110 5.009 -2.597) 6.980 7.579 ( -10.758 -2.330 -7.138) 13.120 7.896 ( 2.777 7.675 2.213) 8.457 8.011 ( 1.733 -2.647 4.828) 5.772 8.224 ( -0.713 2.972 -1.486) 3.399 8.302 ( -4.461 -3.790 -6.671) 8.875 8.546 ( 1.024 10.547 5.794) 12.077 8.589 ( 0.374 10.818 -4.216) 11.617 8.782 ( 2.744 -10.862 3.484) 11.732 8.825 ( 0.340 -10.390 -0.618) 10.414 14.774 ( -0.479 1.271 -0.092) 1.362 14.807 ( -1.954 -2.145 0.988) 3.065 15.179 ( -0.470 -0.614 -0.373) 0.858 15.192 ( -0.187 -1.386 0.577) 1.512 15.334 ( 1.201 0.906 3.070) 3.419 15.347 ( 1.015 -0.260 1.873) 2.146 15.467 ( 0.617 2.168 0.466) 2.301 15.511 ( -1.105 -1.921 -1.415) 2.629 15.819 ( -1.174 1.715 -4.788) 5.220 15.868 ( -1.556 -2.929 -5.050) 6.042 16.324 ( 0.639 1.985 2.271) 3.083 16.383 ( 1.029 -3.253 2.156) 4.036 16.847 ( 0.045 0.069 0.171) 0.189 16.851 ( 0.078 -0.308 -0.110) 0.336 17.020 ( 0.294 0.896 0.432) 1.037 17.027 ( 0.113 0.217 -0.172) 0.298 ======================= Grid point 35 (13/52) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.318 ( -2.803 0.000 16.525) 16.761 0.366 ( 1.485 0.000 18.646) 18.705 0.684 ( 2.648 0.000 33.897) 34.000 1.009 ( 2.045 0.000 5.814) 6.164 1.038 ( 1.016 0.000 2.224) 2.445 1.157 ( 1.007 0.000 -7.186) 7.256 1.258 ( -2.071 0.000 -2.597) 3.322 1.322 ( 0.676 0.000 -1.064) 1.260 1.388 ( -1.765 0.000 2.219) 2.835 1.486 ( 1.088 0.000 -2.613) 2.831 1.538 ( -5.581 0.000 -1.983) 5.923 1.577 ( 0.845 0.000 -1.277) 1.532 1.768 ( 1.092 0.000 -0.743) 1.321 1.791 ( 3.179 0.000 -8.314) 8.901 1.816 ( -3.133 0.000 5.140) 6.019 1.834 ( 2.307 0.000 0.672) 2.403 1.880 ( 4.270 0.000 -0.299) 4.281 1.964 ( 1.329 0.000 -5.591) 5.747 2.035 ( -0.790 0.000 0.405) 0.888 2.059 ( -0.067 0.000 1.056) 1.058 2.137 ( 1.173 0.000 0.186) 1.188 2.193 ( 3.602 0.000 2.016) 4.127 2.255 ( 0.828 0.000 3.308) 3.410 2.272 ( -3.126 0.000 0.957) 3.269 2.309 ( -5.603 0.000 -6.203) 8.359 2.398 ( 0.467 0.000 -0.574) 0.740 2.423 ( 0.364 0.000 -2.124) 2.155 2.435 ( -3.125 0.000 -1.026) 3.289 2.514 ( 1.693 0.000 1.982) 2.606 2.525 ( 5.486 0.000 -0.132) 5.487 2.578 ( 1.551 0.000 -1.221) 1.974 2.629 ( -1.869 0.000 -4.269) 4.660 2.658 ( -2.981 0.000 1.731) 3.447 2.754 ( 3.471 0.000 -2.723) 4.412 2.758 ( -2.540 0.000 -2.987) 3.921 2.792 ( 2.044 0.000 -0.987) 2.270 2.824 ( -0.036 0.000 1.704) 1.705 2.900 ( -4.828 0.000 2.082) 5.258 2.938 ( 0.489 0.000 3.015) 3.054 3.065 ( 0.754 0.000 0.055) 0.756 3.105 ( 3.492 0.000 0.342) 3.509 3.167 ( -0.232 0.000 0.276) 0.361 3.195 ( -3.407 0.000 -0.302) 3.421 3.241 ( -0.019 0.000 -1.941) 1.941 3.285 ( -2.458 0.000 -1.211) 2.740 3.320 ( 5.467 0.000 -0.175) 5.470 3.327 ( 4.755 0.000 -0.836) 4.828 3.348 ( -3.217 0.000 0.841) 3.325 3.791 ( -0.833 0.000 0.772) 1.136 3.864 ( 0.795 0.000 -1.068) 1.332 4.003 ( -0.691 0.000 3.246) 3.319 4.086 ( -0.124 0.000 0.511) 0.525 4.255 ( 1.056 0.000 0.806) 1.329 4.368 ( -8.120 0.000 -0.249) 8.124 4.419 ( 5.426 0.000 4.262) 6.900 4.788 ( 0.534 0.000 1.633) 1.718 4.837 ( 0.685 0.000 -0.708) 0.986 4.863 ( 0.691 0.000 -0.886) 1.124 4.959 ( -3.107 0.000 0.609) 3.166 5.054 ( 0.164 0.000 0.985) 0.999 5.196 ( -0.452 0.000 -1.956) 2.007 5.374 ( -1.512 0.000 -4.088) 4.359 5.468 ( 1.236 0.000 -0.420) 1.306 5.597 ( -3.129 0.000 -2.290) 3.877 5.693 ( 7.258 0.000 2.107) 7.558 5.702 ( -9.863 0.000 -0.731) 9.890 5.859 ( -2.546 0.000 2.528) 3.587 5.883 ( 1.283 0.000 1.868) 2.267 6.069 ( 1.458 0.000 -0.610) 1.580 6.101 ( 0.482 0.000 2.367) 2.416 6.135 ( 4.686 0.000 1.319) 4.868 6.261 ( -1.200 0.000 -2.812) 3.058 6.399 ( 1.953 0.000 -1.944) 2.755 6.466 ( -1.228 0.000 0.230) 1.250 6.577 ( 1.405 0.000 5.739) 5.908 6.761 ( 1.782 0.000 -2.196) 2.828 6.805 ( -3.251 0.000 -4.319) 5.406 6.860 ( 0.266 0.000 -2.362) 2.377 7.094 ( 0.327 0.000 1.428) 1.465 7.138 ( -0.153 0.000 2.687) 2.692 7.198 ( 0.257 0.000 0.112) 0.281 7.263 ( -1.590 0.000 3.858) 4.173 7.400 ( -8.172 0.000 10.197) 13.067 7.463 ( 5.151 0.000 -4.249) 6.677 7.541 ( -30.572 0.000 2.363) 30.664 7.564 ( 0.163 0.000 -6.496) 6.498 7.830 ( -0.782 0.000 -4.514) 4.582 8.080 ( -5.515 0.000 -7.247) 9.107 8.268 ( 5.990 0.000 8.862) 10.697 8.743 ( 1.396 0.000 -4.507) 4.718 9.132 ( 0.086 0.000 1.699) 1.701 9.217 ( 21.883 0.000 -0.472) 21.888 14.700 ( -0.249 0.000 0.615) 0.664 14.786 ( 7.416 0.000 -1.479) 7.562 15.115 ( 0.620 0.000 0.211) 0.655 15.202 ( 1.306 0.000 -2.258) 2.609 15.301 ( 1.460 0.000 1.607) 2.171 15.311 ( 2.597 0.000 4.724) 5.391 15.518 ( -2.269 0.000 -1.747) 2.864 15.716 ( -9.988 0.000 3.661) 10.638 15.830 ( 1.989 0.000 -2.074) 2.873 16.190 ( -0.129 0.000 -6.207) 6.208 16.394 ( -0.966 0.000 3.951) 4.067 16.508 ( 3.925 0.000 -0.595) 3.970 16.876 ( 0.850 0.000 -0.318) 0.907 16.881 ( -0.223 0.000 -0.144) 0.266 16.897 ( -0.684 0.000 0.189) 0.710 16.912 ( -2.367 0.000 -0.459) 2.411 ======================= Grid point 36 (14/52) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( 9.400 0.000 12.229) 15.424 0.602 ( 9.173 0.000 15.689) 18.174 1.029 ( -4.324 0.000 1.275) 4.508 1.072 ( 4.842 0.000 13.519) 14.360 1.140 ( 9.552 0.000 0.995) 9.604 1.172 ( 7.999 0.000 7.406) 10.901 1.198 ( 0.186 0.000 -8.543) 8.546 1.276 ( -6.922 0.000 -0.278) 6.928 1.378 ( 4.167 0.000 2.385) 4.801 1.462 ( -2.782 0.000 -0.335) 2.803 1.482 ( -0.001 0.000 -1.688) 1.688 1.605 ( 2.463 0.000 -0.057) 2.464 1.734 ( -3.426 0.000 0.895) 3.541 1.756 ( 0.683 0.000 -4.785) 4.834 1.781 ( -0.256 0.000 -0.395) 0.471 1.910 ( 1.535 0.000 -5.817) 6.016 1.932 ( 3.593 0.000 4.139) 5.481 1.990 ( 1.238 0.000 2.022) 2.371 2.025 ( -0.066 0.000 -0.174) 0.186 2.095 ( -4.443 0.000 -3.358) 5.569 2.109 ( -5.602 0.000 1.361) 5.765 2.133 ( -3.949 0.000 -2.107) 4.476 2.160 ( -1.155 0.000 -1.012) 1.535 2.196 ( -2.643 0.000 -2.949) 3.960 2.350 ( 4.381 0.000 0.601) 4.422 2.359 ( -3.458 0.000 -1.989) 3.989 2.370 ( -2.010 0.000 -1.623) 2.584 2.401 ( -2.239 0.000 -2.796) 3.582 2.508 ( -0.026 0.000 2.313) 2.313 2.547 ( -1.244 0.000 -6.068) 6.194 2.572 ( -1.221 0.000 0.726) 1.421 2.656 ( 3.847 0.000 0.547) 3.886 2.663 ( 1.549 0.000 -1.468) 2.134 2.699 ( -4.667 0.000 -3.890) 6.076 2.750 ( 2.826 0.000 2.069) 3.503 2.779 ( -5.584 0.000 0.577) 5.614 2.854 ( 0.589 0.000 3.795) 3.840 2.914 ( 4.951 0.000 -0.496) 4.976 2.958 ( -0.206 0.000 1.421) 1.436 3.045 ( -3.427 0.000 2.078) 4.007 3.091 ( -4.955 0.000 0.978) 5.051 3.138 ( -1.293 0.000 -0.598) 1.425 3.152 ( 0.041 0.000 -1.908) 1.908 3.266 ( 3.972 0.000 1.565) 4.269 3.282 ( 3.660 0.000 -4.388) 5.714 3.292 ( -2.067 0.000 0.618) 2.157 3.405 ( 3.634 0.000 -1.908) 4.104 3.419 ( 3.786 0.000 0.479) 3.816 3.762 ( -2.759 0.000 0.570) 2.818 3.847 ( -1.605 0.000 -1.102) 1.947 4.028 ( 0.765 0.000 2.836) 2.937 4.110 ( 0.412 0.000 0.934) 1.020 4.269 ( -2.017 0.000 0.335) 2.045 4.301 ( 2.151 0.000 1.622) 2.694 4.502 ( 0.627 0.000 3.164) 3.226 4.815 ( -0.727 0.000 -4.571) 4.629 4.819 ( 0.647 0.000 2.762) 2.837 4.860 ( -0.231 0.000 -1.346) 1.365 4.922 ( -1.827 0.000 3.914) 4.320 5.067 ( 0.541 0.000 0.826) 0.988 5.181 ( 0.366 0.000 -1.566) 1.609 5.371 ( 3.024 0.000 -3.126) 4.349 5.498 ( 2.097 0.000 0.749) 2.227 5.534 ( -1.901 0.000 -2.000) 2.759 5.569 ( -3.966 0.000 -0.858) 4.058 5.802 ( -0.039 0.000 2.033) 2.034 5.841 ( 0.213 0.000 0.448) 0.496 5.934 ( 5.090 0.000 0.470) 5.112 6.101 ( 3.147 0.000 2.509) 4.025 6.118 ( -3.049 0.000 1.118) 3.247 6.231 ( 7.584 0.000 2.685) 8.045 6.250 ( -0.234 0.000 -0.379) 0.445 6.428 ( -1.137 0.000 -0.644) 1.307 6.494 ( 6.319 0.000 -3.645) 7.295 6.678 ( 4.070 0.000 -0.652) 4.122 6.695 ( -4.975 0.000 -4.449) 6.674 6.787 ( 3.219 0.000 -3.058) 4.440 6.869 ( 2.901 0.000 -2.863) 4.076 7.062 ( -6.117 0.000 2.519) 6.615 7.114 ( -3.285 0.000 3.859) 5.068 7.164 ( -3.147 0.000 -1.427) 3.455 7.244 ( -3.295 0.000 5.750) 6.627 7.297 ( -0.770 0.000 9.259) 9.291 7.441 ( -2.236 0.000 -6.750) 7.111 7.502 ( 0.339 0.000 11.757) 11.762 7.603 ( 5.676 0.000 -1.575) 5.890 7.769 ( -1.188 0.000 -3.561) 3.754 7.945 ( -4.282 0.000 -4.172) 5.979 8.438 ( 6.072 0.000 4.852) 7.772 8.712 ( -0.287 0.000 -5.819) 5.826 9.125 ( -1.714 0.000 0.310) 1.742 9.303 ( -2.081 0.000 -3.128) 3.757 14.707 ( 0.362 0.000 0.633) 0.729 14.933 ( 9.943 0.000 -10.162) 14.217 15.128 ( 0.417 0.000 0.418) 0.591 15.206 ( 1.233 0.000 -3.141) 3.375 15.348 ( 1.608 0.000 3.116) 3.507 15.408 ( 2.821 0.000 2.999) 4.117 15.466 ( -1.259 0.000 0.463) 1.342 15.571 ( -7.553 0.000 4.289) 8.686 15.834 ( -1.213 0.000 1.420) 1.867 16.147 ( 0.421 0.000 -5.388) 5.404 16.380 ( -2.579 0.000 1.996) 3.261 16.508 ( -1.825 0.000 1.425) 2.315 16.865 ( -0.861 0.000 0.319) 0.918 16.869 ( -0.931 0.000 0.128) 0.940 16.881 ( -0.920 0.000 0.429) 1.015 16.908 ( 1.069 0.000 0.107) 1.074 ======================= Grid point 37 (15/52) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 9.080 0.000 7.913) 12.044 0.870 ( 3.315 0.000 12.241) 12.682 0.899 ( -9.860 0.000 1.361) 9.954 0.930 ( -8.124 0.000 -4.685) 9.378 1.156 ( 2.650 0.000 -8.149) 8.569 1.197 ( 2.165 0.000 -1.071) 2.416 1.302 ( 3.973 0.000 0.324) 3.987 1.363 ( -2.970 0.000 -2.447) 3.848 1.447 ( 2.533 0.000 -5.008) 5.612 1.492 ( 0.843 0.000 3.099) 3.212 1.564 ( 3.061 0.000 5.919) 6.664 1.609 ( -1.025 0.000 2.015) 2.260 1.726 ( -0.701 0.000 0.407) 0.811 1.756 ( 2.222 0.000 0.484) 2.275 1.804 ( 5.223 0.000 -3.349) 6.204 1.837 ( -5.422 0.000 -1.852) 5.730 1.911 ( -8.164 0.000 3.125) 8.741 1.914 ( -0.151 0.000 -2.740) 2.744 1.996 ( -3.744 0.000 -1.271) 3.954 2.022 ( 0.053 0.000 1.230) 1.231 2.074 ( 0.921 0.000 2.309) 2.486 2.086 ( -0.890 0.000 2.613) 2.761 2.185 ( 3.621 0.000 -0.429) 3.646 2.223 ( 4.225 0.000 -2.066) 4.703 2.298 ( -0.988 0.000 -1.511) 1.805 2.337 ( -0.460 0.000 -1.221) 1.305 2.340 ( -0.524 0.000 -1.072) 1.193 2.391 ( -0.651 0.000 1.001) 1.194 2.479 ( -1.579 0.000 -0.737) 1.742 2.550 ( -6.288 0.000 -3.269) 7.087 2.587 ( 6.067 0.000 0.229) 6.071 2.600 ( 3.736 0.000 0.463) 3.764 2.641 ( -2.133 0.000 -0.961) 2.339 2.701 ( -2.108 0.000 -4.141) 4.647 2.736 ( 2.312 0.000 -0.221) 2.323 2.798 ( -0.293 0.000 2.297) 2.316 2.898 ( 0.866 0.000 3.646) 3.747 2.930 ( -1.140 0.000 1.112) 1.593 2.949 ( -1.024 0.000 -0.733) 1.259 3.005 ( -3.725 0.000 3.285) 4.967 3.073 ( 1.605 0.000 1.587) 2.257 3.090 ( -2.527 0.000 -0.208) 2.535 3.140 ( 0.256 0.000 -2.380) 2.393 3.260 ( -0.622 0.000 1.107) 1.270 3.342 ( 5.359 0.000 -4.354) 6.905 3.388 ( 3.180 0.000 0.007) 3.180 3.405 ( -0.121 0.000 -2.283) 2.286 3.458 ( 0.183 0.000 0.404) 0.444 3.717 ( -1.951 0.000 1.252) 2.318 3.815 ( -0.517 0.000 -0.519) 0.733 4.047 ( -1.031 0.000 1.552) 1.864 4.087 ( -2.177 0.000 0.693) 2.285 4.288 ( 1.384 0.000 0.024) 1.384 4.329 ( 0.131 0.000 -0.002) 0.131 4.513 ( -0.871 0.000 3.355) 3.466 4.786 ( 1.458 0.000 -3.958) 4.218 4.834 ( -1.021 0.000 2.158) 2.388 4.842 ( -0.372 0.000 -1.109) 1.170 4.928 ( -1.439 0.000 4.465) 4.691 5.080 ( 0.291 0.000 0.149) 0.327 5.189 ( 1.286 0.000 -0.420) 1.353 5.405 ( 3.202 0.000 -4.176) 5.262 5.504 ( -0.003 0.000 -1.151) 1.151 5.520 ( -0.326 0.000 -3.221) 3.237 5.559 ( 2.450 0.000 4.683) 5.285 5.789 ( -1.139 0.000 0.391) 1.204 5.870 ( 3.378 0.000 -1.686) 3.776 5.989 ( 2.256 0.000 -2.368) 3.271 6.052 ( -4.353 0.000 -1.683) 4.667 6.152 ( -4.570 0.000 -3.915) 6.018 6.232 ( -2.764 0.000 4.981) 5.697 6.276 ( 2.132 0.000 3.128) 3.786 6.550 ( 3.383 0.000 2.462) 4.184 6.578 ( 1.220 0.000 0.677) 1.395 6.580 ( 5.082 0.000 -2.652) 5.732 6.705 ( -0.920 0.000 -0.942) 1.316 6.797 ( 0.755 0.000 -4.302) 4.368 6.926 ( 5.668 0.000 -3.554) 6.690 6.978 ( -1.846 0.000 0.957) 2.080 7.064 ( -5.718 0.000 -2.341) 6.179 7.135 ( 0.621 0.000 6.358) 6.388 7.248 ( -1.385 0.000 2.074) 2.494 7.329 ( -3.218 0.000 10.786) 11.256 7.405 ( 2.762 0.000 -1.572) 3.178 7.617 ( 0.039 0.000 -7.840) 7.841 7.630 ( 2.410 0.000 16.297) 16.475 7.800 ( 3.447 0.000 3.512) 4.922 7.857 ( -2.355 0.000 -3.145) 3.929 8.533 ( 1.045 0.000 1.782) 2.065 8.660 ( 0.335 0.000 -8.032) 8.039 9.085 ( -1.311 0.000 -1.951) 2.350 9.215 ( -4.435 0.000 -3.838) 5.866 14.717 ( 0.039 0.000 0.774) 0.775 14.999 ( 6.144 0.000 -10.889) 12.503 15.131 ( -0.313 0.000 -0.169) 0.356 15.204 ( 1.341 0.000 -3.713) 3.947 15.372 ( -2.109 0.000 -5.017) 5.442 15.380 ( -0.479 0.000 0.030) 0.480 15.512 ( -3.050 0.000 7.304) 7.915 15.537 ( 1.381 0.000 7.235) 7.366 15.825 ( -1.378 0.000 3.546) 3.804 16.146 ( 3.082 0.000 -2.979) 4.286 16.344 ( -2.129 0.000 0.722) 2.248 16.486 ( -1.758 0.000 0.880) 1.966 16.855 ( -0.665 0.000 0.172) 0.687 16.862 ( 0.099 0.000 0.069) 0.121 16.869 ( -0.654 0.000 0.606) 0.892 16.925 ( 0.550 0.000 0.231) 0.596 ======================= Grid point 38 (16/52) ======================= q-point: (-0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( -16.075 0.000 -0.657) 16.088 0.658 ( -15.382 0.000 4.002) 15.894 0.959 ( 4.631 0.000 1.666) 4.922 0.993 ( -10.270 0.000 6.878) 12.360 1.175 ( -4.033 0.000 2.017) 4.510 1.194 ( 5.465 0.000 -2.292) 5.926 1.226 ( -10.119 0.000 -4.490) 11.070 1.376 ( -0.108 0.000 -1.947) 1.950 1.426 ( -1.759 0.000 -2.538) 3.088 1.445 ( 6.371 0.000 0.319) 6.379 1.505 ( 1.166 0.000 0.286) 1.201 1.647 ( -0.148 0.000 1.762) 1.768 1.680 ( -0.002 0.000 -6.026) 6.026 1.704 ( -4.476 0.000 -1.714) 4.793 1.789 ( -4.279 0.000 2.285) 4.851 1.879 ( -1.302 0.000 0.522) 1.403 1.920 ( 2.939 0.000 -0.759) 3.035 1.931 ( 2.591 0.000 -2.742) 3.772 1.941 ( 2.806 0.000 -0.436) 2.840 2.077 ( 3.442 0.000 -1.587) 3.790 2.088 ( -0.431 0.000 1.607) 1.664 2.148 ( 3.086 0.000 1.812) 3.579 2.249 ( -0.303 0.000 0.488) 0.575 2.251 ( 1.593 0.000 1.473) 2.169 2.332 ( 3.620 0.000 0.133) 3.623 2.343 ( 2.176 0.000 1.430) 2.604 2.358 ( -0.531 0.000 2.071) 2.138 2.425 ( 6.986 0.000 1.841) 7.224 2.469 ( -1.006 0.000 1.953) 2.197 2.470 ( 0.276 0.000 0.631) 0.689 2.586 ( -3.777 0.000 -6.831) 7.806 2.589 ( -1.891 0.000 -1.455) 2.385 2.686 ( 4.677 0.000 -4.198) 6.285 2.730 ( 8.386 0.000 0.592) 8.407 2.772 ( 1.684 0.000 2.013) 2.625 2.796 ( -1.043 0.000 2.230) 2.462 2.880 ( -3.349 0.000 -2.534) 4.200 2.928 ( -2.666 0.000 2.470) 3.634 2.932 ( -1.922 0.000 1.387) 2.370 2.975 ( 0.606 0.000 2.349) 2.426 3.071 ( 0.870 0.000 -0.652) 1.087 3.106 ( -1.487 0.000 1.794) 2.330 3.151 ( 3.739 0.000 -1.032) 3.879 3.262 ( -0.991 0.000 -0.677) 1.200 3.302 ( -3.505 0.000 -2.375) 4.234 3.364 ( -0.288 0.000 -3.167) 3.180 3.436 ( -2.574 0.000 -0.095) 2.575 3.442 ( -0.279 0.000 -0.541) 0.609 3.738 ( 2.315 0.000 2.155) 3.162 3.824 ( 1.499 0.000 -0.760) 1.681 4.019 ( -2.165 0.000 1.054) 2.407 4.076 ( 0.776 0.000 0.682) 1.033 4.274 ( -2.093 0.000 0.067) 2.094 4.309 ( -1.867 0.000 -0.769) 2.019 4.533 ( -0.356 0.000 3.355) 3.374 4.797 ( 1.951 0.000 -2.806) 3.417 4.815 ( -2.014 0.000 0.697) 2.132 4.844 ( 1.074 0.000 -0.566) 1.214 4.937 ( -0.604 0.000 4.583) 4.623 5.075 ( -0.888 0.000 -0.100) 0.893 5.214 ( 1.264 0.000 0.005) 1.264 5.425 ( 2.586 0.000 -4.394) 5.098 5.497 ( 0.215 0.000 -4.010) 4.016 5.514 ( 1.780 0.000 -0.880) 1.985 5.647 ( 1.968 0.000 8.695) 8.915 5.778 ( -0.327 0.000 0.446) 0.553 5.932 ( 2.976 0.000 -3.097) 4.295 5.953 ( -8.818 0.000 -5.873) 10.595 5.955 ( -2.849 0.000 -0.519) 2.895 6.020 ( 2.296 0.000 -3.504) 4.189 6.223 ( -2.574 0.000 5.151) 5.758 6.303 ( -4.353 0.000 0.914) 4.448 6.459 ( -2.881 0.000 1.709) 3.350 6.573 ( -5.552 0.000 -0.271) 5.558 6.672 ( 3.248 0.000 -4.754) 5.758 6.783 ( 6.898 0.000 5.742) 8.975 6.809 ( 1.811 0.000 -3.008) 3.511 6.955 ( -4.069 0.000 -1.531) 4.347 7.001 ( 2.488 0.000 0.825) 2.621 7.012 ( 7.392 0.000 -5.473) 9.198 7.193 ( -1.719 0.000 0.929) 1.954 7.205 ( -1.533 0.000 5.171) 5.394 7.362 ( -1.963 0.000 10.824) 11.001 7.489 ( 4.424 0.000 -3.039) 5.367 7.555 ( 0.574 0.000 -4.589) 4.625 7.810 ( 1.128 0.000 -3.280) 3.468 7.842 ( 5.148 0.000 28.284) 28.749 7.904 ( 3.574 0.000 5.394) 6.470 8.485 ( -6.023 0.000 -2.205) 6.414 8.608 ( 1.830 0.000 -13.835) 13.955 9.073 ( 1.392 0.000 -1.259) 1.877 9.075 ( -7.047 0.000 -7.606) 10.369 14.717 ( -0.697 0.000 0.918) 1.152 15.003 ( 3.029 0.000 -12.166) 12.537 15.118 ( -0.506 0.000 -0.747) 0.902 15.204 ( 1.580 0.000 -3.699) 4.022 15.300 ( -2.075 0.000 -3.131) 3.756 15.331 ( -2.480 0.000 -3.339) 4.159 15.560 ( -0.067 0.000 12.217) 12.217 15.578 ( -1.187 0.000 3.977) 4.150 15.840 ( 0.120 0.000 3.546) 3.548 16.205 ( 4.529 0.000 -2.563) 5.204 16.323 ( -0.871 0.000 2.203) 2.369 16.446 ( -2.709 0.000 -0.688) 2.795 16.850 ( 0.079 0.000 -0.010) 0.080 16.864 ( -0.039 0.000 1.155) 1.156 16.873 ( 0.379 0.000 0.608) 0.716 16.928 ( -0.331 0.000 0.143) 0.360 ======================= Grid point 39 (17/52) ======================= q-point: (-0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.362 ( -13.231 0.000 9.395) 16.227 0.413 ( -15.655 0.000 9.779) 18.458 0.699 ( -23.551 0.000 19.354) 30.483 1.003 ( 1.454 0.000 -0.204) 1.468 1.008 ( -5.289 0.000 1.204) 5.424 1.201 ( -0.688 0.000 -3.054) 3.131 1.269 ( 0.114 0.000 5.098) 5.100 1.367 ( -0.632 0.000 -6.975) 7.003 1.369 ( 1.088 0.000 0.007) 1.088 1.521 ( -2.648 0.000 -2.044) 3.345 1.567 ( 0.427 0.000 -1.612) 1.667 1.624 ( -3.731 0.000 0.743) 3.805 1.645 ( 12.221 0.000 -1.357) 12.296 1.730 ( 4.411 0.000 -2.442) 5.042 1.765 ( 0.074 0.000 2.164) 2.165 1.865 ( -2.760 0.000 4.715) 5.464 1.899 ( -1.061 0.000 -5.274) 5.379 1.982 ( 1.379 0.000 1.508) 2.044 2.013 ( 3.202 0.000 0.818) 3.305 2.091 ( -0.436 0.000 -1.608) 1.666 2.102 ( 1.243 0.000 0.861) 1.512 2.116 ( 0.462 0.000 -8.011) 8.024 2.249 ( -1.775 0.000 4.554) 4.887 2.281 ( 0.765 0.000 0.865) 1.154 2.378 ( 2.160 0.000 -0.270) 2.177 2.409 ( 2.612 0.000 1.893) 3.225 2.416 ( 3.322 0.000 1.551) 3.666 2.439 ( -2.961 0.000 -8.967) 9.443 2.451 ( 1.324 0.000 -0.739) 1.516 2.478 ( -0.502 0.000 0.896) 1.027 2.577 ( 1.017 0.000 -0.025) 1.017 2.638 ( 4.137 0.000 5.474) 6.861 2.718 ( 3.007 0.000 -5.519) 6.285 2.740 ( -5.722 0.000 -4.371) 7.200 2.796 ( -0.749 0.000 1.234) 1.443 2.816 ( -0.238 0.000 0.839) 0.872 2.872 ( -3.143 0.000 -1.389) 3.436 2.892 ( 3.176 0.000 2.830) 4.254 2.906 ( -0.418 0.000 2.837) 2.868 3.036 ( 2.117 0.000 1.698) 2.713 3.065 ( 0.365 0.000 -2.463) 2.490 3.097 ( 1.593 0.000 2.230) 2.740 3.212 ( 2.244 0.000 0.615) 2.327 3.230 ( 1.714 0.000 -1.239) 2.115 3.289 ( 0.362 0.000 -0.617) 0.715 3.307 ( -3.405 0.000 -1.694) 3.803 3.370 ( -3.720 0.000 -1.320) 3.947 3.399 ( -2.949 0.000 -0.360) 2.971 3.784 ( 0.872 0.000 1.196) 1.480 3.845 ( 1.822 0.000 -1.564) 2.401 4.002 ( -1.451 0.000 2.825) 3.176 4.098 ( -0.383 0.000 0.559) 0.678 4.264 ( -1.945 0.000 -0.470) 2.001 4.286 ( 4.212 0.000 2.559) 4.928 4.508 ( -5.137 0.000 1.132) 5.261 4.786 ( -1.014 0.000 0.006) 1.014 4.817 ( 1.748 0.000 -1.009) 2.018 4.856 ( 0.678 0.000 -0.653) 0.941 4.972 ( 0.399 0.000 3.080) 3.105 5.055 ( -0.975 0.000 0.364) 1.040 5.220 ( -0.446 0.000 -1.141) 1.225 5.433 ( 1.554 0.000 -5.961) 6.160 5.465 ( -0.576 0.000 -2.524) 2.588 5.560 ( 4.172 0.000 -0.341) 4.186 5.725 ( -6.396 0.000 -2.601) 6.904 5.774 ( 5.740 0.000 7.765) 9.656 5.835 ( 1.613 0.000 -1.050) 1.925 5.848 ( -3.766 0.000 -4.413) 5.802 6.017 ( 0.225 0.000 9.478) 9.480 6.045 ( 1.978 0.000 -1.690) 2.602 6.175 ( -7.954 0.000 1.549) 8.103 6.217 ( 1.156 0.000 -0.450) 1.241 6.465 ( 0.416 0.000 1.392) 1.453 6.495 ( -1.620 0.000 -1.914) 2.507 6.674 ( -4.052 0.000 -3.227) 5.180 6.765 ( -1.879 0.000 -3.925) 4.351 6.859 ( -0.159 0.000 -0.338) 0.374 6.889 ( -1.928 0.000 -1.600) 2.505 7.058 ( 2.722 0.000 0.611) 2.790 7.131 ( 7.066 0.000 -1.046) 7.143 7.133 ( -2.128 0.000 1.106) 2.398 7.252 ( 0.244 0.000 4.262) 4.269 7.394 ( -2.914 0.000 10.005) 10.421 7.450 ( -0.091 0.000 -6.120) 6.121 7.589 ( 2.866 0.000 -5.929) 6.586 7.837 ( 2.743 0.000 -2.719) 3.862 8.038 ( 6.878 0.000 6.090) 9.187 8.312 ( -9.388 0.000 -3.575) 10.045 8.334 ( 16.452 0.000 12.919) 20.918 8.391 ( -6.909 0.000 -10.773) 12.798 8.876 ( -6.969 0.000 0.335) 6.977 9.104 ( 1.665 0.000 0.899) 1.892 14.707 ( -0.939 0.000 0.799) 1.233 14.889 ( -6.316 0.000 -13.732) 15.115 15.109 ( 0.094 0.000 -0.500) 0.509 15.201 ( 0.804 0.000 -3.080) 3.183 15.268 ( -0.181 0.000 0.807) 0.827 15.283 ( -0.387 0.000 -0.606) 0.719 15.562 ( -2.112 0.000 0.761) 2.245 15.683 ( 3.713 0.000 11.718) 12.292 15.861 ( -0.516 0.000 -0.126) 0.531 16.228 ( 1.272 0.000 -5.861) 5.997 16.357 ( 0.885 0.000 5.267) 5.341 16.409 ( 0.575 0.000 1.714) 1.807 16.858 ( 0.931 0.000 -0.198) 0.952 16.878 ( 0.540 0.000 0.168) 0.565 16.895 ( 1.290 0.000 2.787) 3.071 16.915 ( -1.035 0.000 -0.020) 1.035 ======================= Grid point 40 (18/52) ======================= q-point: ( 0.00 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( 3.012 14.004 9.966) 17.450 0.542 ( 4.273 10.940 14.317) 18.518 0.922 ( -2.340 18.820 20.846) 28.182 1.035 ( -1.097 4.626 0.058) 4.755 1.165 ( -0.328 3.965 -5.468) 6.763 1.201 ( -0.210 6.150 0.227) 6.157 1.330 ( -0.974 4.808 -0.298) 4.915 1.366 ( -1.805 -0.578 2.459) 3.104 1.415 ( -0.914 3.203 -0.576) 3.381 1.446 ( 1.745 2.658 -5.326) 6.203 1.605 ( -3.014 2.966 -1.331) 4.433 1.631 ( -0.365 4.458 -2.308) 5.033 1.708 ( 2.652 -4.099 -3.332) 5.911 1.765 ( 0.785 -0.969 -1.295) 1.798 1.828 ( 0.013 1.333 -1.641) 2.114 1.852 ( -0.171 1.068 -1.033) 1.496 1.887 ( 5.147 -0.415 3.419) 6.193 1.948 ( 1.455 -0.541 -4.403) 4.669 2.029 ( 0.255 -2.085 0.811) 2.252 2.049 ( -1.742 0.349 1.623) 2.407 2.082 ( 0.971 -3.159 -0.242) 3.314 2.188 ( -4.611 -2.218 5.064) 7.199 2.207 ( -0.403 -1.036 -1.012) 1.503 2.274 ( 2.838 1.686 1.655) 3.693 2.326 ( 0.983 -5.030 -1.645) 5.383 2.400 ( -3.152 2.020 -1.769) 4.141 2.407 ( -1.025 -1.106 -2.783) 3.165 2.442 ( 0.780 1.333 0.046) 1.545 2.522 ( 5.119 -2.685 -2.206) 6.187 2.530 ( -2.269 0.325 1.341) 2.656 2.558 ( 1.833 -1.453 -0.277) 2.355 2.594 ( 0.913 0.397 -0.212) 1.018 2.652 ( -2.762 -0.451 1.890) 3.377 2.737 ( -0.244 -1.143 -1.983) 2.301 2.773 ( -2.487 -0.811 1.118) 2.844 2.805 ( -1.586 -0.055 -3.590) 3.925 2.820 ( 5.987 0.011 -0.354) 5.997 2.893 ( -0.514 -0.502 -0.074) 0.722 2.917 ( -1.775 -0.963 0.729) 2.147 3.018 ( 0.278 -2.182 0.128) 2.203 3.088 ( 0.921 -4.581 -1.086) 4.797 3.131 ( 0.521 -2.026 2.191) 3.029 3.160 ( -3.353 -0.683 1.339) 3.674 3.206 ( 2.948 -2.928 -0.437) 4.178 3.219 ( -2.031 0.352 -1.129) 2.350 3.276 ( -1.253 -0.856 -0.502) 1.598 3.383 ( 0.365 3.160 1.273) 3.426 3.454 ( 2.454 2.296 0.751) 3.444 3.663 ( 0.855 -7.966 1.614) 8.173 3.787 ( -0.234 -6.444 -0.983) 6.523 4.075 ( -3.001 2.918 0.456) 4.211 4.131 ( 1.650 4.244 1.429) 4.773 4.304 ( 0.564 3.924 0.845) 4.053 4.395 ( -3.429 1.493 -1.483) 4.023 4.448 ( 1.847 2.806 3.862) 5.119 4.759 ( 0.005 -4.275 1.831) 4.651 4.785 ( 2.074 -4.127 -1.152) 4.761 4.793 ( -0.581 -5.900 2.440) 6.411 4.966 ( -0.943 2.048 -1.080) 2.500 5.072 ( -0.538 0.085 0.164) 0.569 5.166 ( -0.438 -2.141 -3.796) 4.380 5.253 ( -0.534 -8.504 -3.437) 9.188 5.493 ( -0.207 2.212 0.582) 2.296 5.580 ( -4.969 0.137 0.674) 5.016 5.710 ( -2.501 -1.017 -1.670) 3.175 5.729 ( 2.806 1.957 -1.321) 3.667 5.779 ( 0.800 -5.666 2.058) 6.081 5.867 ( 1.496 0.138 2.480) 2.899 5.970 ( -0.072 -5.313 2.001) 5.677 6.046 ( 1.978 -2.511 4.704) 5.687 6.201 ( 3.216 5.241 0.347) 6.159 6.286 ( -1.015 -0.438 -2.525) 2.757 6.369 ( 0.080 -2.497 -1.872) 3.122 6.495 ( -0.718 1.079 1.267) 1.813 6.561 ( 0.042 -5.168 1.353) 5.342 6.658 ( 0.291 0.053 -1.305) 1.338 6.743 ( 0.704 -5.892 -0.334) 5.943 6.841 ( -3.112 -1.006 -1.900) 3.782 6.990 ( 1.511 -6.200 1.590) 6.577 7.075 ( 0.292 -3.606 -1.108) 3.784 7.215 ( -0.580 -1.311 4.369) 4.598 7.279 ( 0.684 -1.168 9.952) 10.044 7.404 ( -1.183 3.496 1.468) 3.972 7.540 ( -4.651 7.262 -10.961) 13.946 7.690 ( 4.057 14.082 0.565) 14.665 7.947 ( -10.926 17.139 -9.092) 22.266 7.986 ( -6.756 9.149 -7.346) 13.540 8.127 ( -6.873 4.665 -6.418) 10.498 8.223 ( 5.894 -2.467 8.338) 10.505 8.688 ( 2.529 -5.145 -4.175) 7.092 8.918 ( 11.052 -11.415 14.604) 21.581 9.154 ( 2.477 -4.517 -0.050) 5.152 14.765 ( -3.154 1.821 -1.302) 3.868 14.834 ( 7.257 3.012 -2.588) 8.273 15.181 ( 3.419 3.392 -3.566) 5.992 15.210 ( 0.315 0.906 -3.073) 3.219 15.295 ( 0.164 -0.517 1.511) 1.605 15.304 ( 1.999 -0.505 4.292) 4.762 15.437 ( -2.091 -4.914 2.602) 5.941 15.755 ( -6.467 -1.038 -5.065) 8.280 15.816 ( -0.625 1.160 0.953) 1.626 16.083 ( -3.181 -6.580 -4.871) 8.783 16.370 ( -0.510 -1.954 4.643) 5.064 16.427 ( 4.440 -3.271 5.537) 7.815 16.860 ( -0.033 -0.165 0.556) 0.581 16.881 ( -0.637 -0.781 1.492) 1.800 16.918 ( 0.316 1.817 -0.009) 1.844 16.950 ( 0.030 2.206 -2.632) 3.434 ======================= Grid point 41 (19/52) ======================= q-point: ( 0.20 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 9.003 11.773 10.283) 18.039 0.729 ( 5.357 10.927 13.301) 18.028 1.050 ( -0.372 2.213 1.095) 2.497 1.108 ( -0.788 2.007 0.650) 2.252 1.137 ( 3.024 1.188 -5.475) 6.366 1.196 ( 4.138 2.944 3.717) 6.293 1.275 ( -6.172 0.541 3.078) 6.918 1.320 ( 3.478 6.068 -0.345) 7.003 1.424 ( 3.496 3.893 -0.188) 5.236 1.436 ( -2.957 1.655 3.350) 4.765 1.570 ( -2.184 3.558 -1.893) 4.584 1.601 ( -0.095 0.776 -2.308) 2.437 1.721 ( -2.933 0.360 1.092) 3.150 1.733 ( 1.834 -0.455 0.204) 1.900 1.823 ( 0.953 -1.523 -3.746) 4.155 1.868 ( 3.735 2.681 -3.328) 5.676 1.934 ( 0.005 -1.546 -3.207) 3.560 1.982 ( -2.233 -0.479 3.014) 3.782 2.015 ( -2.319 -0.653 1.943) 3.095 2.051 ( -2.093 -2.156 -0.870) 3.128 2.081 ( 2.888 -0.810 3.394) 4.529 2.151 ( -1.381 -0.087 1.525) 2.059 2.204 ( 2.401 2.033 -1.000) 3.301 2.275 ( -6.010 4.813 -3.834) 8.601 2.333 ( 1.134 -2.038 -2.094) 3.135 2.335 ( -1.155 0.976 -0.987) 1.805 2.368 ( 1.369 0.260 -0.426) 1.457 2.436 ( -1.611 1.592 0.122) 2.268 2.498 ( -1.242 -0.849 -1.045) 1.832 2.540 ( -0.972 -0.270 -2.903) 3.073 2.570 ( -1.280 -1.992 2.480) 3.429 2.624 ( 2.908 -0.947 -0.028) 3.059 2.680 ( 1.613 -0.085 -2.007) 2.576 2.712 ( -3.200 1.217 -3.671) 5.020 2.724 ( -3.395 -2.459 1.008) 4.311 2.769 ( 2.188 0.785 1.819) 2.952 2.848 ( -0.523 -0.908 1.118) 1.533 2.878 ( -1.267 -2.726 0.326) 3.024 2.933 ( 1.076 -2.325 0.785) 2.679 3.010 ( 0.073 -1.695 -1.113) 2.029 3.092 ( -4.250 -0.713 2.151) 4.816 3.135 ( -0.347 -1.379 -0.411) 1.480 3.159 ( 3.799 -1.293 0.343) 4.028 3.209 ( 2.112 -1.604 -0.456) 2.691 3.256 ( 2.604 -1.867 -1.801) 3.676 3.289 ( 2.912 -1.523 0.004) 3.286 3.353 ( -1.589 1.960 0.425) 2.559 3.521 ( 1.600 2.382 -0.502) 2.914 3.677 ( -0.816 -6.768 1.919) 7.082 3.750 ( -2.423 -7.289 -1.428) 7.813 4.038 ( -1.304 0.552 1.825) 2.310 4.162 ( -0.318 3.276 0.921) 3.417 4.301 ( -1.206 3.124 0.844) 3.453 4.339 ( 0.271 3.425 -0.325) 3.451 4.518 ( 1.223 0.649 2.535) 2.889 4.760 ( -0.347 -2.682 -0.397) 2.734 4.783 ( -0.881 -5.184 -1.298) 5.416 4.803 ( -1.219 -6.666 3.294) 7.535 4.954 ( 0.277 4.408 -0.011) 4.417 5.085 ( 1.217 -1.144 0.357) 1.708 5.127 ( 0.472 -2.858 -2.456) 3.798 5.223 ( -0.214 -7.563 -2.553) 7.985 5.484 ( -1.154 1.119 0.330) 1.641 5.536 ( -0.414 1.366 0.912) 1.694 5.669 ( -1.235 -0.257 -1.489) 1.951 5.737 ( -1.163 -3.937 1.709) 4.447 5.857 ( 1.971 -0.350 -0.222) 2.014 5.890 ( 4.607 -3.143 -1.197) 5.704 6.016 ( 2.653 -3.435 5.313) 6.860 6.140 ( 3.459 -0.715 1.030) 3.679 6.209 ( -2.087 0.183 -2.769) 3.472 6.309 ( 4.414 4.122 1.686) 6.270 6.397 ( 1.344 -3.215 -0.182) 3.490 6.513 ( 4.989 -0.051 -3.356) 6.013 6.603 ( 1.419 -4.954 3.925) 6.478 6.671 ( 0.843 -3.056 -3.585) 4.786 6.754 ( 1.538 -4.378 0.354) 4.653 6.775 ( -1.728 -2.907 -1.677) 3.775 6.997 ( -1.041 -2.538 -0.990) 2.917 7.086 ( 0.135 -5.528 -0.403) 5.544 7.196 ( -3.932 -0.067 2.859) 4.862 7.315 ( -6.203 8.841 -0.326) 10.805 7.385 ( -0.958 5.740 5.940) 8.316 7.470 ( 3.152 3.267 5.159) 6.871 7.574 ( -9.291 8.394 -4.417) 13.278 7.835 ( 3.717 14.071 0.774) 14.574 7.917 ( -3.050 11.566 -4.905) 12.928 8.004 ( -2.931 5.353 -1.744) 6.347 8.386 ( 5.684 -4.046 4.020) 8.052 8.653 ( -0.963 -5.283 -4.764) 7.179 9.088 ( 1.398 -3.996 2.077) 4.715 9.181 ( 0.625 -8.452 -0.449) 8.487 14.721 ( -0.866 1.222 -0.044) 1.498 14.935 ( 5.416 -0.224 -5.040) 7.402 15.176 ( 0.206 2.519 -3.179) 4.061 15.211 ( 1.486 1.260 -3.592) 4.086 15.324 ( 0.432 -2.065 4.226) 4.723 15.390 ( 1.830 -0.848 1.835) 2.727 15.434 ( 0.643 -2.058 5.260) 5.685 15.590 ( -6.403 0.286 -2.270) 6.800 15.806 ( -1.374 -2.248 1.224) 2.905 16.032 ( 0.625 -7.576 -3.391) 8.324 16.364 ( -2.566 -0.888 2.032) 3.392 16.502 ( 0.903 -1.116 2.254) 2.672 16.860 ( -0.416 -0.012 0.631) 0.756 16.875 ( -0.673 -0.411 0.809) 1.129 16.921 ( -0.470 3.027 -0.986) 3.218 16.939 ( 1.009 2.354 -0.720) 2.660 ======================= Grid point 42 (20/52) ======================= q-point: ( 0.40 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 2.508 9.222 5.916) 11.240 0.929 ( -6.556 4.821 4.316) 9.212 0.959 ( 0.715 4.840 4.718) 6.797 0.998 ( -1.487 6.609 -0.871) 6.830 1.119 ( 2.480 -1.000 -5.839) 6.422 1.242 ( 5.804 0.532 -8.477) 10.287 1.276 ( 1.400 -1.929 5.052) 5.586 1.374 ( -3.819 0.307 1.237) 4.026 1.484 ( -0.615 -0.392 0.305) 0.791 1.492 ( -1.421 0.965 -1.660) 2.389 1.543 ( 2.020 2.586 -0.273) 3.293 1.584 ( 1.394 -0.383 3.560) 3.842 1.675 ( -1.271 -0.672 -0.170) 1.447 1.803 ( 1.565 1.557 -3.789) 4.386 1.811 ( 1.579 -2.476 1.519) 3.306 1.867 ( -1.102 2.233 -1.191) 2.760 1.914 ( 0.073 -0.031 2.519) 2.520 1.921 ( -0.867 0.626 0.389) 1.138 1.984 ( -4.379 1.370 2.738) 5.343 2.043 ( -0.120 1.164 0.733) 1.381 2.107 ( -1.850 4.775 0.588) 5.155 2.132 ( -1.890 3.361 -1.286) 4.065 2.216 ( 4.366 0.380 -0.651) 4.431 2.257 ( 1.692 3.388 -0.743) 3.859 2.300 ( 0.696 0.891 -1.284) 1.710 2.330 ( 0.513 0.306 -2.644) 2.711 2.359 ( -2.133 0.681 -0.773) 2.369 2.425 ( 0.375 2.828 2.762) 3.971 2.497 ( -0.031 0.323 -3.092) 3.109 2.519 ( 1.560 -2.249 -0.518) 2.786 2.554 ( -3.183 -0.555 -3.542) 4.795 2.611 ( 0.845 -2.031 2.943) 3.674 2.632 ( -1.684 -0.240 1.923) 2.568 2.690 ( -0.303 -0.609 -2.123) 2.229 2.728 ( 2.062 -0.074 -1.477) 2.537 2.801 ( -1.375 -0.586 1.615) 2.201 2.844 ( -0.253 -3.911 -0.849) 4.010 2.876 ( 0.003 -2.964 1.951) 3.548 2.954 ( 1.386 0.725 0.816) 1.764 3.007 ( -0.907 -1.921 0.912) 2.312 3.053 ( -0.565 -1.031 0.857) 1.455 3.108 ( -2.642 -0.355 0.855) 2.799 3.158 ( 0.155 2.481 -2.413) 3.465 3.287 ( -0.539 0.885 1.323) 1.680 3.297 ( 3.978 -3.236 -1.572) 5.363 3.331 ( 4.299 -3.207 -0.962) 5.449 3.369 ( 1.642 -1.883 -1.725) 3.036 3.497 ( -2.930 1.308 -0.346) 3.227 3.667 ( -0.956 -4.316 1.028) 4.539 3.702 ( -1.226 -7.866 -0.124) 7.962 4.041 ( -0.762 -0.563 1.914) 2.136 4.134 ( -2.120 3.093 0.486) 3.781 4.314 ( 1.094 1.977 0.466) 2.308 4.348 ( 0.225 1.762 0.030) 1.777 4.531 ( -0.568 0.697 1.341) 1.615 4.745 ( -0.780 -4.448 -2.755) 5.290 4.754 ( -0.275 -2.893 0.680) 2.985 4.810 ( -0.663 -7.742 2.646) 8.209 4.962 ( -0.017 5.687 0.694) 5.729 5.097 ( 0.138 -3.268 0.809) 3.370 5.151 ( 2.495 -0.061 -2.081) 3.249 5.206 ( 0.074 -10.505 -1.597) 10.626 5.476 ( 0.252 1.518 0.160) 1.548 5.559 ( 0.729 0.004 4.204) 4.266 5.648 ( 0.649 1.702 -2.494) 3.089 5.729 ( -0.739 -3.862 0.973) 4.051 5.878 ( 2.119 0.103 -1.266) 2.470 5.946 ( 2.337 -6.284 -1.746) 6.928 6.065 ( -1.790 2.710 -3.613) 4.858 6.143 ( -3.864 -1.395 -3.355) 5.304 6.206 ( 1.544 0.047 4.210) 4.485 6.318 ( 0.813 -0.102 4.152) 4.232 6.495 ( 5.675 -0.757 1.098) 5.830 6.559 ( -7.432 -0.688 -1.717) 7.659 6.582 ( 3.918 -9.345 -4.339) 11.023 6.700 ( 3.815 4.339 3.770) 6.899 6.751 ( 0.235 -7.881 -0.814) 7.927 6.839 ( 5.455 -0.642 -1.710) 5.753 6.957 ( -0.057 3.338 -3.791) 5.051 7.034 ( -5.773 -4.714 0.653) 7.482 7.131 ( -3.662 -4.036 3.135) 6.287 7.264 ( 1.241 8.582 1.509) 8.802 7.399 ( -3.884 4.113 7.217) 9.170 7.496 ( 1.959 4.089 0.271) 4.542 7.593 ( 3.581 0.939 10.347) 10.989 7.803 ( -2.785 12.749 -7.041) 14.828 7.871 ( -1.086 3.994 -1.718) 4.482 8.015 ( 2.415 12.797 4.128) 13.661 8.458 ( 0.593 -5.516 -1.184) 5.673 8.618 ( 0.566 -3.934 -2.538) 4.716 9.074 ( -0.893 -1.718 -2.700) 3.322 9.158 ( -2.290 -5.173 -2.892) 6.354 14.721 ( 0.282 0.487 0.410) 0.696 14.953 ( 1.714 -3.727 -6.780) 7.925 15.161 ( -0.106 1.756 -2.091) 2.733 15.207 ( 1.427 0.886 -4.172) 4.497 15.341 ( -1.119 -0.981 -0.001) 1.488 15.391 ( -0.395 -0.039 -0.386) 0.554 15.460 ( -3.371 -3.526 3.897) 6.244 15.560 ( 2.088 0.244 4.563) 5.024 15.806 ( -0.120 -1.321 3.364) 3.616 16.058 ( 3.326 -6.205 1.071) 7.121 16.320 ( -2.376 -0.932 -1.012) 2.746 16.505 ( -1.436 -0.095 0.332) 1.477 16.857 ( -0.119 -0.214 0.179) 0.303 16.869 ( -0.575 0.184 0.651) 0.888 16.905 ( -0.126 3.402 -0.996) 3.548 16.955 ( 0.684 2.305 0.110) 2.407 ======================= Grid point 43 (21/52) ======================= q-point: (-0.40 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( -13.169 7.832 0.803) 15.343 0.733 ( -14.067 6.160 -0.272) 15.359 1.049 ( 1.064 4.800 3.437) 5.999 1.100 ( -1.247 9.329 2.983) 9.874 1.198 ( 5.855 2.628 2.462) 6.874 1.258 ( -3.892 7.018 0.827) 8.068 1.274 ( -2.643 1.611 -1.657) 3.511 1.354 ( 0.773 -3.349 -0.627) 3.494 1.438 ( 2.795 -1.227 3.384) 4.558 1.456 ( -0.718 1.348 -5.364) 5.577 1.513 ( 0.218 3.892 -1.395) 4.140 1.617 ( -3.258 2.530 -3.171) 5.203 1.644 ( 3.302 -0.744 -0.169) 3.390 1.796 ( 0.759 -2.402 -1.917) 3.166 1.834 ( -2.809 3.376 -1.183) 4.548 1.851 ( -0.434 1.695 0.785) 1.918 1.891 ( -0.263 -1.290 1.677) 2.132 1.948 ( 2.295 -0.673 2.501) 3.460 1.976 ( -0.637 2.337 -3.730) 4.448 2.058 ( 0.766 0.032 -0.024) 0.767 2.085 ( 0.141 2.327 2.472) 3.398 2.157 ( 2.511 -0.307 1.951) 3.195 2.225 ( -3.332 -0.716 -0.709) 3.481 2.270 ( 1.223 0.726 0.148) 1.430 2.315 ( 0.638 -0.733 -1.438) 1.736 2.350 ( 3.386 -0.021 0.427) 3.413 2.385 ( 1.365 1.039 -1.722) 2.431 2.434 ( 0.126 0.455 0.793) 0.923 2.461 ( -0.491 -0.457 1.190) 1.366 2.487 ( 0.674 1.202 2.211) 2.605 2.596 ( -1.013 0.378 -0.951) 1.440 2.608 ( 0.168 0.615 -3.636) 3.691 2.642 ( 3.925 -0.870 -0.954) 4.132 2.707 ( 2.733 -3.083 -1.543) 4.400 2.742 ( 1.693 -1.129 0.237) 2.049 2.791 ( 0.438 -1.125 1.624) 2.024 2.836 ( -1.606 -4.442 2.751) 5.466 2.895 ( 0.833 -0.909 -0.129) 1.239 2.955 ( -4.985 0.801 1.404) 5.240 2.992 ( 2.044 1.416 0.031) 2.486 3.077 ( 1.481 -0.678 -0.003) 1.628 3.096 ( 0.666 -1.997 1.854) 2.805 3.155 ( 1.176 2.000 -1.828) 2.954 3.263 ( -3.594 -1.665 -4.159) 5.743 3.282 ( -0.806 0.185 0.808) 1.156 3.333 ( -2.784 -3.566 -0.579) 4.561 3.405 ( -0.585 -1.651 0.312) 1.779 3.451 ( 0.949 0.352 -1.771) 2.040 3.663 ( -0.812 -5.492 1.027) 5.646 3.725 ( 2.842 -7.448 0.311) 7.978 4.042 ( 0.092 1.676 2.170) 2.744 4.115 ( 0.187 2.758 -0.027) 2.764 4.301 ( -2.884 1.967 0.014) 3.491 4.356 ( 0.685 3.353 0.243) 3.431 4.538 ( -0.233 0.103 1.791) 1.809 4.718 ( -0.074 -6.686 -1.471) 6.847 4.763 ( 0.545 -2.408 -0.589) 2.539 4.809 ( -1.144 -6.188 1.610) 6.495 4.966 ( 0.181 5.408 0.873) 5.481 5.107 ( -0.022 -3.476 1.114) 3.650 5.161 ( 0.251 0.058 -1.321) 1.346 5.215 ( 2.342 -11.555 -1.725) 11.915 5.485 ( 0.434 1.705 -0.148) 1.765 5.614 ( 1.361 -0.742 4.526) 4.784 5.658 ( 1.152 1.745 -0.136) 2.095 5.730 ( 0.186 -3.377 1.589) 3.737 5.894 ( -2.248 -1.070 -4.270) 4.943 5.934 ( -1.780 -0.918 0.236) 2.017 5.990 ( -3.596 -3.199 -1.160) 4.951 6.019 ( 0.286 2.346 -7.739) 8.092 6.234 ( -2.138 -0.865 4.618) 5.162 6.372 ( -6.615 4.194 -0.179) 7.835 6.425 ( 1.473 -1.291 2.342) 3.053 6.562 ( -1.169 -8.482 -3.112) 9.110 6.599 ( 1.228 0.832 1.881) 2.395 6.709 ( -0.692 -1.732 -1.843) 2.622 6.803 ( -0.829 -8.042 -1.833) 8.289 6.832 ( 0.998 -1.409 1.325) 2.176 6.959 ( -1.786 -0.601 -1.154) 2.210 7.029 ( 7.031 -0.350 0.321) 7.047 7.129 ( 0.359 -3.522 2.574) 4.377 7.308 ( -2.364 6.941 4.823) 8.777 7.376 ( -1.068 0.524 3.276) 3.485 7.587 ( 5.763 4.061 2.785) 7.580 7.685 ( -1.611 11.630 -8.640) 14.578 7.792 ( 6.171 0.799 16.076) 17.238 7.849 ( 1.738 3.648 -2.785) 4.907 8.104 ( 3.276 10.841 7.356) 13.505 8.409 ( -3.222 -3.664 -4.185) 6.428 8.608 ( -0.386 -1.026 -4.149) 4.291 9.034 ( -6.205 -3.590 -4.930) 8.700 9.066 ( 0.859 -2.166 -4.178) 4.784 14.727 ( -0.206 0.934 0.754) 1.218 14.921 ( 0.651 -5.312 -7.273) 9.030 15.140 ( -0.082 1.211 -2.459) 2.742 15.207 ( 1.732 0.471 -3.822) 4.223 15.303 ( -1.451 0.501 -1.712) 2.299 15.357 ( -1.641 1.485 -2.994) 3.723 15.451 ( -2.405 -6.191 6.839) 9.534 15.642 ( 3.512 0.747 4.002) 5.376 15.843 ( 0.208 1.141 5.545) 5.665 16.152 ( 4.346 -4.136 2.482) 6.492 16.277 ( -1.280 -2.160 -0.094) 2.513 16.451 ( -3.793 -1.087 -2.494) 4.668 16.856 ( -0.115 -0.202 -0.051) 0.238 16.867 ( -0.117 0.405 0.749) 0.860 16.906 ( 0.578 2.705 -0.208) 2.774 16.961 ( 0.085 2.416 -0.270) 2.433 ======================= Grid point 44 (22/52) ======================= q-point: (-0.20 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( -10.372 10.780 5.141) 15.818 0.511 ( -8.988 11.722 5.965) 15.930 0.957 ( -13.133 16.056 14.041) 25.048 1.108 ( -3.785 9.220 1.774) 10.123 1.149 ( 0.979 10.795 -3.241) 11.313 1.225 ( -1.707 1.557 -0.983) 2.511 1.314 ( 0.749 3.885 5.594) 6.851 1.373 ( 1.060 -1.446 -0.986) 2.046 1.433 ( 2.762 -0.275 -5.360) 6.036 1.451 ( -2.132 3.527 -2.336) 4.737 1.584 ( 2.854 2.115 -0.719) 3.624 1.635 ( 8.251 0.041 0.088) 8.251 1.692 ( 2.007 -1.302 0.677) 2.486 1.743 ( -2.787 2.915 -3.582) 5.394 1.812 ( -2.337 4.793 0.230) 5.337 1.848 ( 3.446 -2.684 -5.379) 6.929 1.882 ( -1.865 0.405 2.910) 3.480 1.956 ( 0.898 -1.264 -2.444) 2.894 2.009 ( 1.575 -3.321 0.158) 3.679 2.047 ( -1.057 0.252 1.387) 1.762 2.114 ( -1.654 0.751 0.765) 1.971 2.166 ( 2.512 2.856 -1.963) 4.280 2.212 ( -0.594 -3.363 4.056) 5.303 2.258 ( -1.529 -0.471 -0.023) 1.600 2.331 ( -0.106 -4.905 0.435) 4.925 2.387 ( 2.493 0.173 -0.237) 2.511 2.404 ( 2.154 -1.515 -1.179) 2.886 2.431 ( 1.583 -2.089 -0.907) 2.774 2.474 ( -0.636 1.855 -0.407) 2.003 2.523 ( 1.973 1.115 -1.547) 2.743 2.583 ( -1.516 0.237 -0.238) 1.553 2.595 ( 0.130 -1.462 1.074) 1.819 2.682 ( 1.278 0.259 -1.782) 2.208 2.724 ( 1.951 -3.112 -1.225) 3.872 2.773 ( -0.924 -3.356 0.051) 3.481 2.808 ( -2.463 -0.815 1.601) 3.049 2.845 ( -0.730 -0.980 1.755) 2.139 2.895 ( 1.500 -0.463 0.160) 1.578 2.906 ( 0.126 0.428 1.034) 1.127 3.013 ( 1.211 0.563 -3.340) 3.597 3.093 ( -0.958 -1.613 0.723) 2.011 3.117 ( 0.183 1.064 1.784) 2.085 3.160 ( 1.061 -3.290 0.455) 3.487 3.211 ( -1.080 -2.080 -1.788) 2.948 3.255 ( -1.296 -0.645 -1.228) 1.898 3.294 ( 0.358 -0.297 0.373) 0.596 3.360 ( -2.505 1.821 0.398) 3.123 3.465 ( -0.362 0.626 -0.964) 1.205 3.646 ( -0.903 -8.235 1.135) 8.361 3.773 ( 2.071 -6.394 -0.450) 6.736 4.078 ( 1.234 4.757 2.795) 5.654 4.126 ( -0.543 2.283 -0.006) 2.347 4.274 ( 1.243 1.837 0.614) 2.301 4.364 ( 0.750 4.547 0.251) 4.615 4.514 ( -4.426 0.687 1.477) 4.716 4.728 ( 1.426 -7.532 0.679) 7.696 4.765 ( 0.747 -1.521 -1.143) 2.044 4.797 ( -0.933 -5.213 0.941) 5.378 4.980 ( 0.270 3.124 0.146) 3.139 5.095 ( -1.913 -1.199 0.776) 2.387 5.167 ( 1.388 -3.336 -1.179) 3.801 5.254 ( 2.955 -9.466 -2.611) 10.254 5.489 ( 0.214 2.216 0.115) 2.229 5.653 ( -3.380 -2.018 2.600) 4.718 5.669 ( 3.627 0.805 -1.318) 3.942 5.774 ( 2.047 -3.309 4.365) 5.847 5.796 ( -1.333 2.911 -2.920) 4.333 5.833 ( -6.224 -0.022 -4.927) 7.938 5.969 ( 0.236 -6.742 0.210) 6.749 6.039 ( -1.260 1.865 4.982) 5.467 6.196 ( -2.308 1.075 -0.450) 2.585 6.268 ( -2.007 0.326 0.688) 2.146 6.448 ( -2.070 -1.544 -2.191) 3.386 6.498 ( -1.775 0.106 2.575) 3.129 6.616 ( -1.980 -8.219 -3.119) 9.011 6.675 ( -0.969 1.794 -2.196) 2.996 6.738 ( -1.711 -7.200 1.146) 7.489 6.902 ( 0.461 -2.783 -2.767) 3.951 6.929 ( 1.041 -3.130 3.219) 4.609 7.116 ( -1.094 -0.293 0.112) 1.138 7.162 ( 2.091 -0.948 2.473) 3.374 7.240 ( -4.090 -3.874 5.916) 8.169 7.412 ( 0.477 4.239 1.375) 4.482 7.625 ( 1.324 12.460 -2.805) 12.840 7.651 ( 0.615 5.634 -5.855) 8.148 7.913 ( 6.767 2.949 -1.008) 7.450 8.026 ( 7.298 2.957 4.525) 9.082 8.271 ( -3.181 -0.412 -6.625) 7.361 8.368 ( 11.824 3.144 18.152) 21.890 8.476 ( -9.875 3.344 -11.225) 15.320 8.836 ( -8.102 -3.696 -0.732) 8.935 9.101 ( 3.246 -2.609 -0.714) 4.225 14.738 ( 1.935 1.873 0.342) 2.715 14.863 ( -2.148 -1.201 -5.869) 6.364 15.140 ( 2.374 0.849 -2.427) 3.500 15.214 ( 1.606 0.478 -2.888) 3.339 15.280 ( -0.509 0.687 0.445) 0.964 15.307 ( -1.343 1.948 -2.129) 3.183 15.452 ( -2.199 -6.635 4.502) 8.314 15.742 ( 4.742 -0.601 1.091) 4.903 15.871 ( -1.841 3.169 3.187) 4.857 16.183 ( -0.788 -3.556 -5.015) 6.198 16.313 ( 1.084 -2.324 8.987) 9.346 16.356 ( -2.405 -3.373 -1.420) 4.379 16.856 ( 0.099 -0.199 0.141) 0.263 16.874 ( 0.073 -0.029 1.168) 1.170 16.916 ( 0.261 1.633 0.151) 1.661 16.958 ( 0.378 2.334 -1.377) 2.736 ======================= Grid point 45 (23/52) ======================= q-point: ( 0.00 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 1.244 10.726 5.515) 12.125 0.842 ( 3.024 13.760 6.655) 15.581 1.128 ( -3.584 3.615 -1.234) 5.238 1.202 ( -3.577 -2.605 -2.214) 4.948 1.220 ( -1.871 2.567 -1.502) 3.514 1.306 ( -2.693 2.621 -0.579) 3.802 1.354 ( -0.664 7.656 1.019) 7.752 1.436 ( 0.499 2.765 -2.786) 3.956 1.499 ( 0.433 3.526 3.396) 4.915 1.567 ( -1.741 2.648 -2.706) 4.167 1.619 ( 3.160 2.168 -0.424) 3.855 1.672 ( -3.738 1.350 -3.181) 5.091 1.723 ( 1.350 1.097 0.352) 1.775 1.803 ( 2.962 4.399 0.340) 5.314 1.855 ( 4.617 0.947 2.222) 5.211 1.869 ( -1.212 2.194 -3.587) 4.376 1.890 ( -0.266 1.372 -2.020) 2.456 1.953 ( -1.287 0.329 -2.662) 2.974 1.995 ( -1.273 -0.750 0.280) 1.504 2.036 ( -1.092 1.324 0.103) 1.719 2.067 ( 0.306 1.077 3.293) 3.478 2.147 ( -0.010 -0.828 5.690) 5.750 2.199 ( 0.028 -0.789 1.287) 1.510 2.223 ( 2.798 -3.938 -1.603) 5.090 2.292 ( 0.346 -1.044 2.571) 2.796 2.332 ( -0.735 -4.413 -0.278) 4.483 2.407 ( 0.086 -3.331 1.786) 3.781 2.446 ( 1.215 -0.122 2.527) 2.807 2.461 ( 1.894 1.229 0.433) 2.299 2.555 ( 0.653 1.294 -1.712) 2.243 2.558 ( -1.328 0.154 -0.130) 1.343 2.601 ( 1.421 0.861 -0.611) 1.770 2.679 ( 0.905 -2.931 -1.871) 3.593 2.691 ( -1.023 1.062 -1.163) 1.878 2.748 ( 0.753 -3.035 0.055) 3.128 2.770 ( -0.581 0.361 0.531) 0.866 2.799 ( -0.523 -1.853 -0.133) 1.930 2.897 ( -1.070 2.015 -0.036) 2.281 2.912 ( 1.422 -0.765 -2.805) 3.237 2.991 ( 0.528 -1.945 0.431) 2.061 3.017 ( -0.958 -1.164 -2.748) 3.135 3.100 ( -0.175 -3.056 1.304) 3.327 3.126 ( 0.524 -0.907 0.002) 1.048 3.142 ( -0.498 -1.070 1.132) 1.636 3.224 ( -0.803 -0.150 -0.098) 0.823 3.261 ( -1.559 -1.171 -1.275) 2.329 3.435 ( 0.268 1.543 1.595) 2.235 3.474 ( 0.666 -2.393 2.990) 3.887 3.527 ( 1.763 -1.946 -0.254) 2.638 3.634 ( -0.951 -7.050 -1.110) 7.200 4.121 ( -3.440 1.900 -1.144) 4.093 4.215 ( 0.616 2.640 1.457) 3.078 4.393 ( 3.808 -0.260 -0.076) 3.817 4.398 ( -0.636 3.377 0.540) 3.479 4.503 ( -1.544 0.161 0.910) 1.799 4.616 ( 1.907 -5.634 2.262) 6.364 4.652 ( -2.920 -5.736 -0.726) 6.478 4.723 ( -0.050 -3.967 -0.782) 4.044 4.959 ( 1.320 -5.062 -0.039) 5.231 5.051 ( -1.413 2.242 1.683) 3.139 5.091 ( -0.495 -3.669 -1.605) 4.035 5.225 ( 1.383 5.471 -0.662) 5.682 5.532 ( 1.476 -0.096 -1.403) 2.039 5.590 ( -3.408 0.533 -0.862) 3.555 5.655 ( -2.666 -3.967 1.813) 5.112 5.687 ( -2.194 -1.598 -1.282) 3.002 5.709 ( -1.966 -4.737 -3.000) 5.942 5.821 ( 4.382 -3.995 1.921) 6.233 5.932 ( 2.714 2.143 0.467) 3.489 6.062 ( -3.484 1.546 1.382) 4.055 6.157 ( 1.636 -7.655 -0.311) 7.834 6.236 ( 2.594 -4.733 -1.005) 5.490 6.309 ( 2.198 -2.267 1.082) 3.338 6.451 ( 0.781 -1.368 -1.595) 2.242 6.510 ( -0.179 0.602 1.666) 1.780 6.641 ( 0.684 -2.824 -1.241) 3.160 6.706 ( -2.701 0.209 0.203) 2.717 6.861 ( -3.116 4.015 -1.655) 5.345 6.971 ( 1.525 3.155 2.675) 4.409 7.033 ( -0.649 -0.070 -2.143) 2.240 7.180 ( 0.341 -1.990 6.239) 6.558 7.230 ( 2.144 -3.680 8.304) 9.332 7.506 ( -1.179 6.648 -1.300) 6.876 7.716 ( -3.501 8.331 -4.604) 10.141 7.932 ( 6.722 4.405 4.929) 9.428 8.024 ( -2.217 0.669 -3.184) 3.937 8.209 ( -7.652 6.237 -8.416) 12.972 8.269 ( -2.186 6.594 -3.465) 7.763 8.304 ( -1.678 9.750 -1.334) 9.983 8.541 ( 2.934 -7.385 -3.695) 8.764 8.748 ( 5.977 -5.497 11.077) 13.735 9.015 ( 1.205 -8.382 0.136) 8.469 14.799 ( -1.578 1.662 0.179) 2.298 14.869 ( 3.313 0.509 0.165) 3.355 15.209 ( 1.356 0.222 -0.392) 1.428 15.222 ( 2.617 -0.876 -0.078) 2.761 15.288 ( 0.922 0.384 2.913) 3.080 15.312 ( -0.556 1.377 -0.948) 1.762 15.367 ( -0.145 -1.215 3.148) 3.378 15.661 ( -0.829 -5.931 -3.705) 7.042 15.861 ( -5.747 1.413 -5.828) 8.306 15.972 ( -3.946 -4.070 -8.484) 10.204 16.327 ( 1.315 -1.488 5.830) 6.159 16.379 ( 3.200 -1.698 6.237) 7.213 16.856 ( 0.155 -0.181 0.986) 1.014 16.872 ( -1.205 -0.158 1.751) 2.131 16.960 ( 0.916 1.867 -0.563) 2.154 16.988 ( 0.553 1.297 -2.230) 2.638 ======================= Grid point 46 (24/52) ======================= q-point: ( 0.20 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 7.632 6.315 9.633) 13.817 0.962 ( 3.428 9.240 10.113) 14.121 1.077 ( -1.551 -0.192 -1.697) 2.307 1.123 ( -1.614 -1.367 -2.673) 3.409 1.155 ( -3.393 -0.615 -3.725) 5.076 1.244 ( 0.056 3.284 -5.792) 6.659 1.320 ( -3.981 3.774 -3.966) 6.769 1.450 ( 1.677 4.919 1.528) 5.417 1.491 ( -4.557 2.967 1.230) 5.575 1.519 ( 1.032 3.400 -1.442) 3.834 1.583 ( -3.542 1.700 1.090) 4.077 1.685 ( 1.622 -0.857 1.795) 2.567 1.711 ( -0.018 4.564 -1.618) 4.842 1.782 ( -3.511 2.571 -2.520) 5.029 1.847 ( 0.234 2.143 -2.084) 2.998 1.867 ( -0.869 -2.843 -0.461) 3.008 1.923 ( 1.137 -2.037 -0.346) 2.359 1.943 ( -1.655 0.037 2.341) 2.867 2.023 ( 6.217 -3.095 1.902) 7.201 2.065 ( -2.888 4.084 2.796) 5.730 2.088 ( 2.944 7.226 1.912) 8.033 2.183 ( 0.400 2.614 3.467) 4.360 2.235 ( 3.601 -1.706 -3.157) 5.084 2.248 ( 2.626 -1.609 -0.742) 3.168 2.320 ( 0.650 -2.700 -0.363) 2.801 2.349 ( 3.031 0.023 1.510) 3.386 2.428 ( -0.352 -2.166 1.464) 2.638 2.439 ( -1.442 2.624 1.763) 3.474 2.468 ( -1.662 1.970 -1.511) 2.988 2.528 ( -1.963 0.774 -1.762) 2.749 2.578 ( 0.115 2.737 1.780) 3.267 2.616 ( 0.882 -0.671 0.434) 1.191 2.659 ( -1.161 -1.204 -2.611) 3.101 2.676 ( 0.689 -2.032 -0.307) 2.168 2.731 ( -1.908 0.208 -3.261) 3.784 2.763 ( 0.635 -2.495 0.263) 2.588 2.790 ( -0.817 -2.918 -0.431) 3.060 2.865 ( -3.385 -0.546 -0.494) 3.464 2.925 ( 2.312 2.920 1.725) 4.105 2.972 ( -0.814 -1.435 -3.716) 4.066 3.025 ( 0.896 -3.614 0.809) 3.810 3.087 ( -1.800 -1.315 2.921) 3.674 3.154 ( 2.131 -0.380 1.510) 2.639 3.203 ( 3.015 -4.586 -0.133) 5.490 3.223 ( 0.753 -0.383 -1.589) 1.799 3.236 ( 3.368 0.289 -2.761) 4.364 3.413 ( -2.489 2.497 2.082) 4.094 3.508 ( -2.550 -5.954 -0.119) 6.478 3.553 ( 2.404 -1.064 2.482) 3.615 3.594 ( -1.656 -6.101 -1.489) 6.495 4.053 ( -3.066 1.211 0.468) 3.329 4.231 ( 0.101 2.958 0.684) 3.038 4.369 ( -2.742 1.895 0.580) 3.383 4.415 ( -1.247 2.696 -1.200) 3.204 4.501 ( 0.873 -1.897 0.691) 2.200 4.591 ( -2.133 -9.312 -0.065) 9.553 4.658 ( -0.361 -5.746 2.750) 6.380 4.725 ( 0.604 -3.522 -0.693) 3.640 4.969 ( -1.191 -5.794 -0.051) 5.916 5.009 ( -1.197 -2.766 -1.777) 3.499 5.092 ( 0.884 5.398 1.265) 5.614 5.252 ( 1.775 5.628 -1.020) 5.989 5.531 ( -1.409 0.483 -0.259) 1.511 5.551 ( 0.166 2.434 0.108) 2.442 5.626 ( -0.312 -3.294 -1.807) 3.769 5.628 ( -2.035 -5.559 2.353) 6.371 5.725 ( 2.637 -7.782 -1.850) 8.422 5.881 ( 1.082 -0.348 0.344) 1.188 5.999 ( 3.116 -1.416 3.720) 5.055 6.060 ( 3.103 -3.642 -0.450) 4.806 6.180 ( 0.083 -2.673 -1.217) 2.938 6.267 ( 3.393 -8.638 0.057) 9.281 6.375 ( 0.564 -0.081 -2.079) 2.156 6.463 ( 2.866 0.483 -1.936) 3.493 6.553 ( 0.186 -3.474 2.572) 4.327 6.610 ( 3.057 -1.797 -3.353) 4.881 6.754 ( 3.443 4.862 5.540) 8.136 6.788 ( -2.116 4.545 -2.209) 5.478 6.988 ( -0.438 -1.444 -1.318) 2.004 7.028 ( 0.718 2.354 -0.017) 2.461 7.203 ( -2.623 0.019 2.763) 3.810 7.336 ( 2.536 -3.193 8.399) 9.337 7.480 ( -3.559 3.876 4.873) 7.171 7.649 ( -1.475 9.650 -3.613) 10.409 7.740 ( -13.420 5.443 -5.657) 15.547 8.065 ( -4.285 6.270 -4.408) 8.781 8.127 ( 5.922 2.674 9.145) 11.218 8.186 ( -1.725 11.898 -6.788) 13.806 8.344 ( 2.309 3.687 -1.555) 4.620 8.518 ( -0.551 -5.719 -2.791) 6.387 8.939 ( 6.130 -8.785 4.519) 11.627 9.017 ( -0.491 -7.778 -1.391) 7.917 14.756 ( -2.089 2.065 0.011) 2.937 14.915 ( 0.334 -1.594 -0.225) 1.645 15.182 ( -0.661 -0.232 -1.997) 2.116 15.276 ( -0.925 -0.007 1.252) 1.557 15.288 ( 2.104 1.770 0.403) 2.779 15.378 ( -0.573 -0.997 1.033) 1.546 15.398 ( 4.124 -0.293 4.971) 6.466 15.562 ( -4.420 -2.628 -5.354) 7.424 15.763 ( -1.083 -1.330 -2.172) 2.767 15.898 ( 0.972 -5.007 -4.199) 6.607 16.351 ( -1.898 -0.134 2.940) 3.502 16.461 ( 1.553 -2.456 2.820) 4.049 16.861 ( -0.705 0.061 0.836) 1.095 16.867 ( -0.266 -0.281 1.470) 1.520 16.975 ( 0.753 1.918 -0.917) 2.255 16.984 ( 0.976 1.632 -1.652) 2.519 ======================= Grid point 47 (25/52) ======================= q-point: ( 0.40 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( -4.410 1.728 0.774) 4.800 1.029 ( -2.252 1.121 1.194) 2.784 1.082 ( -1.946 7.094 3.286) 8.057 1.134 ( 3.284 0.601 1.469) 3.648 1.161 ( 7.040 4.804 7.117) 11.103 1.208 ( -0.134 0.038 1.386) 1.393 1.279 ( 6.124 3.382 -7.593) 10.324 1.374 ( -4.384 2.281 0.203) 4.946 1.469 ( -3.057 1.605 -0.540) 3.495 1.536 ( 2.512 1.085 1.392) 3.070 1.604 ( 1.741 1.428 3.235) 3.941 1.679 ( -1.333 3.894 -3.861) 5.643 1.686 ( -2.191 3.044 -1.202) 3.939 1.743 ( 1.419 -1.003 -2.731) 3.237 1.802 ( -2.942 -2.060 2.701) 4.494 1.865 ( 0.863 -0.639 -0.376) 1.138 1.939 ( 0.359 2.893 -1.946) 3.506 1.962 ( -0.392 -0.224 2.889) 2.924 2.007 ( -3.493 1.365 4.342) 5.737 2.101 ( -0.130 2.139 2.097) 2.999 2.154 ( 3.747 -1.082 0.642) 3.953 2.223 ( 0.312 4.249 -0.826) 4.339 2.240 ( 0.476 -0.606 -4.316) 4.385 2.303 ( 1.093 2.901 0.676) 3.173 2.330 ( 1.584 1.759 -3.427) 4.165 2.382 ( -3.232 2.876 -1.150) 4.477 2.394 ( -1.353 3.756 -2.539) 4.731 2.430 ( 2.469 -5.623 -0.340) 6.150 2.468 ( -0.326 0.768 -0.444) 0.946 2.497 ( 2.401 1.279 1.957) 3.351 2.532 ( -2.549 -1.018 -1.433) 3.097 2.599 ( -3.849 0.546 1.464) 4.154 2.640 ( -1.026 1.192 -0.037) 1.573 2.683 ( 1.012 0.337 2.313) 2.547 2.707 ( -0.201 -2.187 -2.394) 3.249 2.757 ( 0.617 -2.430 -2.689) 3.677 2.792 ( -0.195 -2.554 1.139) 2.804 2.832 ( 0.158 -1.169 1.623) 2.007 2.920 ( 0.401 -1.879 -1.938) 2.729 2.989 ( 0.584 -0.475 1.191) 1.409 3.043 ( 0.503 0.343 1.379) 1.507 3.070 ( -0.872 -1.611 0.820) 2.007 3.202 ( 1.083 0.144 -3.090) 3.278 3.224 ( 3.130 -1.497 2.302) 4.164 3.261 ( 1.109 -3.186 -0.841) 3.477 3.282 ( 1.418 -2.814 -1.902) 3.681 3.390 ( -1.800 3.988 1.669) 4.683 3.447 ( -1.449 -5.574 -1.174) 5.878 3.566 ( -0.655 -4.226 -0.182) 4.281 3.587 ( -0.583 -2.310 0.836) 2.525 4.034 ( -0.264 0.443 2.801) 2.849 4.212 ( -2.094 4.234 0.013) 4.724 4.338 ( -0.988 -1.072 0.757) 1.643 4.390 ( 0.071 1.654 -0.649) 1.778 4.508 ( 0.193 -2.863 -1.108) 3.076 4.578 ( -0.046 -8.939 0.882) 8.983 4.651 ( -1.661 -5.477 1.646) 5.955 4.721 ( -0.509 -2.094 -0.256) 2.170 4.947 ( -0.381 -8.291 -0.122) 8.300 5.005 ( 0.780 -3.791 0.595) 3.916 5.116 ( 0.282 7.492 0.719) 7.531 5.260 ( 0.432 5.711 -2.491) 6.246 5.513 ( -0.862 0.535 0.893) 1.351 5.578 ( 1.473 2.730 3.473) 4.656 5.616 ( 0.449 -3.514 -0.144) 3.545 5.629 ( -0.085 -5.962 0.507) 5.984 5.760 ( 2.068 -8.384 -0.760) 8.669 5.890 ( 0.867 0.356 -0.178) 0.954 6.019 ( -1.500 -8.293 -3.500) 9.126 6.128 ( 1.070 1.504 -2.438) 3.058 6.188 ( -0.940 -1.609 1.273) 2.257 6.307 ( 2.257 -7.827 2.113) 8.415 6.345 ( 1.902 -2.539 -2.597) 4.100 6.520 ( -3.576 -2.756 2.286) 5.060 6.551 ( 5.645 4.107 0.639) 7.011 6.664 ( 1.103 -1.090 -2.909) 3.296 6.783 ( 3.467 2.573 -0.132) 4.319 6.857 ( 3.332 3.219 2.412) 5.223 6.949 ( -3.801 -2.224 0.735) 4.465 7.050 ( 1.753 4.321 -2.025) 5.084 7.116 ( -6.944 1.444 -0.371) 7.102 7.392 ( -3.199 -2.652 3.724) 5.580 7.441 ( -5.446 3.842 -1.565) 6.846 7.525 ( 4.366 2.223 9.255) 10.472 7.733 ( 1.487 8.997 3.680) 9.833 7.956 ( -2.900 3.797 -4.665) 6.677 8.090 ( -3.210 11.825 -5.965) 13.628 8.262 ( 1.516 7.755 -0.387) 7.911 8.364 ( 3.390 -1.467 1.765) 4.094 8.524 ( 1.242 -2.667 1.772) 3.435 8.981 ( -1.195 -7.835 -3.723) 8.756 9.011 ( 0.405 -7.597 -1.218) 7.705 14.740 ( 0.354 1.284 -0.077) 1.334 14.874 ( -2.925 -3.101 -2.021) 4.718 15.173 ( 0.551 -0.164 -1.602) 1.702 15.256 ( -0.037 2.837 -4.042) 4.938 15.318 ( -1.628 -3.121 4.620) 5.808 15.353 ( -1.673 -1.616 -1.432) 2.731 15.424 ( -1.121 0.523 -2.172) 2.500 15.534 ( 2.255 -2.188 1.310) 3.404 15.789 ( 3.282 0.039 3.069) 4.494 15.946 ( 4.065 -4.141 4.109) 7.110 16.312 ( -2.778 0.306 -1.257) 3.064 16.470 ( -1.674 -2.865 -0.109) 3.320 16.854 ( -0.478 -0.042 0.444) 0.654 16.872 ( -0.345 0.013 1.425) 1.467 16.968 ( 0.274 2.184 -2.323) 3.201 16.999 ( 0.871 1.474 -0.464) 1.774 ======================= Grid point 48 (26/52) ======================= q-point: (-0.40 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( -8.991 7.978 -0.752) 12.043 0.912 ( -7.406 9.410 1.886) 12.123 1.130 ( 2.707 1.835 5.211) 6.152 1.217 ( 2.382 -2.606 4.328) 5.585 1.245 ( 2.138 0.923 1.079) 2.567 1.287 ( 3.431 4.405 0.968) 5.667 1.353 ( 0.526 5.809 -1.105) 5.937 1.396 ( 6.644 3.596 -0.088) 7.555 1.445 ( 0.452 3.875 2.851) 4.831 1.553 ( -2.107 3.187 -4.468) 5.879 1.582 ( -0.805 0.530 -1.305) 1.623 1.653 ( 0.581 1.830 0.657) 2.030 1.679 ( 1.836 3.560 -1.441) 4.257 1.765 ( -0.098 -0.414 -0.852) 0.953 1.800 ( 2.971 -2.662 0.880) 4.084 1.879 ( -0.441 0.392 2.416) 2.487 1.916 ( -0.435 3.515 -0.181) 3.547 1.949 ( -3.045 1.397 1.148) 3.541 2.005 ( 0.267 -0.969 2.284) 2.495 2.105 ( -0.226 1.976 -0.677) 2.101 2.154 ( -3.511 2.859 1.491) 4.767 2.184 ( -3.070 2.159 0.728) 3.823 2.222 ( -3.709 1.942 -3.100) 5.210 2.249 ( 1.089 -2.537 -3.049) 4.113 2.321 ( -0.246 -0.020 -0.956) 0.987 2.333 ( -0.599 -0.034 -2.068) 2.153 2.386 ( -2.453 -1.481 -3.153) 4.260 2.443 ( 2.253 -1.176 0.617) 2.615 2.448 ( -0.452 0.494 -2.057) 2.163 2.469 ( -2.078 -3.541 1.231) 4.286 2.574 ( 0.656 -1.034 0.622) 1.373 2.623 ( 4.863 1.078 -2.043) 5.384 2.630 ( -0.840 -1.397 0.352) 1.667 2.665 ( 0.312 -2.881 -2.102) 3.580 2.710 ( 0.690 1.453 1.299) 2.067 2.776 ( 0.552 -0.850 0.055) 1.015 2.797 ( 1.747 0.277 2.440) 3.014 2.869 ( 1.294 -1.069 0.434) 1.733 2.934 ( -0.176 -1.403 0.057) 1.415 2.999 ( 1.002 -0.679 2.133) 2.452 3.046 ( 0.405 -2.340 -0.117) 2.377 3.087 ( 0.294 1.542 0.093) 1.573 3.173 ( -2.599 -0.960 -1.638) 3.218 3.223 ( -2.539 -0.268 -0.912) 2.711 3.266 ( 0.373 -0.785 -0.066) 0.871 3.302 ( 0.490 -3.488 0.546) 3.564 3.352 ( -1.270 0.313 -0.025) 1.308 3.455 ( 1.399 -0.500 -2.136) 2.602 3.551 ( -2.488 -4.628 0.562) 5.284 3.582 ( 1.881 -4.727 0.719) 5.138 4.083 ( 2.577 2.094 4.380) 5.496 4.181 ( -0.456 3.348 -1.021) 3.530 4.326 ( -0.909 -0.342 -0.029) 0.972 4.408 ( 1.701 0.645 -0.268) 1.839 4.509 ( 0.313 -3.127 0.226) 3.151 4.572 ( -1.034 -5.861 -0.358) 5.963 4.657 ( 1.238 -6.301 1.963) 6.715 4.716 ( 0.492 -2.389 -0.610) 2.515 4.942 ( -0.340 -7.647 0.276) 7.660 5.038 ( 1.508 -4.668 1.072) 5.022 5.109 ( -1.099 7.026 0.449) 7.126 5.239 ( -0.424 4.873 -2.528) 5.506 5.510 ( -0.280 0.496 1.233) 1.358 5.613 ( 0.125 -1.435 1.280) 1.926 5.634 ( 0.849 -3.520 0.479) 3.653 5.652 ( 1.417 -1.529 3.681) 4.231 5.784 ( 0.441 -8.356 0.758) 8.402 5.912 ( -4.394 -2.821 -4.177) 6.687 5.931 ( 1.806 0.265 -0.095) 1.827 6.090 ( -0.374 2.808 -6.574) 7.159 6.144 ( -2.258 -5.805 0.466) 6.246 6.307 ( -0.328 -12.371 -2.230) 12.574 6.383 ( -5.475 1.686 0.745) 5.777 6.497 ( 0.639 3.132 5.503) 6.364 6.613 ( -0.327 -0.559 1.002) 1.193 6.710 ( 6.886 3.304 -0.052) 7.638 6.784 ( -11.079 -0.102 -2.872) 11.446 6.822 ( -1.867 0.948 2.662) 3.387 6.911 ( 0.115 -0.009 -2.296) 2.298 7.026 ( 4.724 -2.305 -2.797) 5.954 7.102 ( 0.247 1.569 3.927) 4.236 7.312 ( -6.546 -2.800 1.733) 7.328 7.476 ( 2.965 4.634 5.385) 7.698 7.671 ( 5.326 4.050 -0.854) 6.745 7.801 ( 2.866 2.142 3.108) 4.739 7.908 ( 1.737 4.364 2.988) 5.567 8.022 ( 0.688 12.741 -3.944) 13.355 8.246 ( 2.246 3.423 -6.570) 7.741 8.447 ( 0.280 6.485 6.253) 9.013 8.562 ( 0.755 -2.735 1.762) 3.340 8.907 ( -5.602 -8.306 -4.726) 11.078 8.970 ( -0.128 -6.507 -4.053) 7.667 14.754 ( 0.347 1.449 0.536) 1.583 14.829 ( 0.985 -3.020 -2.928) 4.320 15.159 ( -0.597 0.549 -2.259) 2.400 15.221 ( 0.407 0.360 -4.595) 4.627 15.309 ( -1.701 -1.019 0.671) 2.094 15.325 ( -1.409 -3.732 3.855) 5.548 15.390 ( -0.941 1.752 -2.499) 3.193 15.594 ( 3.604 -4.159 -0.166) 5.506 15.896 ( 3.472 3.115 7.464) 8.802 16.072 ( 4.143 -3.056 6.340) 8.167 16.247 ( -2.110 -0.556 -2.185) 3.088 16.398 ( -4.641 -3.414 -3.634) 6.812 16.850 ( -0.293 -0.127 0.323) 0.454 16.876 ( -0.442 0.178 1.661) 1.728 16.958 ( 0.367 2.011 -1.958) 2.830 17.004 ( 0.249 1.231 -1.125) 1.686 ======================= Grid point 49 (27/52) ======================= q-point: (-0.20 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( -4.586 12.959 3.128) 14.098 0.803 ( -3.878 13.587 1.410) 14.200 1.181 ( -1.673 2.930 4.160) 5.356 1.248 ( -1.511 -2.272 1.697) 3.213 1.273 ( -3.538 2.381 2.090) 4.749 1.337 ( 1.846 7.460 2.764) 8.166 1.349 ( 1.238 6.178 -4.240) 7.594 1.449 ( -0.609 3.852 -0.177) 3.904 1.455 ( 1.139 2.325 -1.694) 3.094 1.538 ( 4.018 2.406 0.258) 4.690 1.613 ( 1.089 0.375 -1.807) 2.143 1.675 ( 2.358 0.097 -0.561) 2.426 1.701 ( 3.291 6.801 1.138) 7.641 1.741 ( 0.464 -0.684 -4.481) 4.557 1.827 ( -2.040 3.277 -0.494) 3.892 1.904 ( 0.443 -0.110 2.584) 2.624 1.920 ( 0.791 2.223 0.201) 2.369 1.951 ( 2.818 -0.412 -0.403) 2.877 2.003 ( -2.348 4.615 -3.447) 6.221 2.046 ( -1.559 0.025 1.670) 2.285 2.116 ( -3.896 0.337 1.168) 4.081 2.138 ( -3.030 -2.898 2.428) 4.845 2.180 ( -0.134 -0.961 1.869) 2.106 2.225 ( -1.157 -4.282 -2.793) 5.242 2.287 ( -1.387 -0.521 0.582) 1.592 2.346 ( -0.178 -3.508 -0.809) 3.605 2.365 ( 3.359 -0.286 1.835) 3.838 2.414 ( -1.306 -1.437 0.770) 2.088 2.450 ( -0.056 -0.669 -0.609) 0.907 2.518 ( 4.449 -0.814 -1.080) 4.650 2.573 ( -0.967 -0.877 0.646) 1.457 2.604 ( -0.930 -1.112 -0.885) 1.698 2.654 ( 1.960 -2.243 -1.434) 3.306 2.712 ( 3.776 0.167 -1.787) 4.180 2.731 ( 0.197 1.994 -1.457) 2.477 2.771 ( -1.053 -2.195 1.499) 2.859 2.819 ( -1.660 -2.280 0.702) 2.906 2.889 ( 1.501 0.269 -1.502) 2.140 2.921 ( -1.599 2.100 3.073) 4.051 3.011 ( -0.878 -3.332 -1.992) 3.980 3.053 ( -1.685 -0.245 -0.500) 1.775 3.075 ( 1.728 -2.602 -1.230) 3.357 3.136 ( -0.454 -0.361 1.343) 1.463 3.167 ( -2.877 0.094 -0.129) 2.881 3.264 ( -2.690 -2.014 -0.864) 3.470 3.281 ( 0.187 0.499 -0.036) 0.534 3.376 ( 2.297 -0.782 1.714) 2.971 3.470 ( 1.964 1.033 -0.740) 2.339 3.510 ( -2.164 -4.258 0.933) 4.867 3.629 ( 1.838 -6.210 0.178) 6.479 4.166 ( 1.612 2.783 2.263) 3.933 4.174 ( 0.236 1.969 0.670) 2.093 4.326 ( 2.273 2.631 -0.720) 3.550 4.414 ( -0.629 -0.062 -1.003) 1.186 4.518 ( -0.523 -1.336 1.099) 1.807 4.566 ( 1.634 -6.119 -0.166) 6.335 4.688 ( -0.540 -4.478 1.829) 4.867 4.725 ( 0.654 -2.676 -0.602) 2.820 4.942 ( 0.656 -7.250 -0.595) 7.303 5.055 ( -0.635 0.212 1.750) 1.874 5.099 ( 0.052 -0.806 -0.436) 0.918 5.219 ( 0.130 4.949 -1.613) 5.207 5.520 ( 0.542 -0.256 0.228) 0.642 5.624 ( -0.130 -1.673 1.428) 2.203 5.663 ( 0.134 -1.004 0.777) 1.276 5.695 ( 1.980 -1.935 2.407) 3.668 5.766 ( -2.309 -7.876 -0.657) 8.234 5.809 ( -2.991 -2.188 -2.254) 4.337 5.934 ( -1.690 4.480 -3.389) 5.867 6.077 ( 0.837 -1.388 0.864) 1.836 6.145 ( 3.657 -5.379 0.126) 6.505 6.233 ( -7.837 -0.781 -0.218) 7.879 6.305 ( 0.142 -6.645 -0.732) 6.687 6.517 ( -1.622 0.306 2.168) 2.725 6.546 ( -9.151 0.620 -2.899) 9.619 6.623 ( 0.665 -1.569 -0.583) 1.801 6.777 ( -3.661 -2.356 -0.191) 4.358 6.841 ( 5.133 4.680 2.065) 7.246 6.926 ( 1.601 1.806 0.724) 2.520 7.101 ( 0.360 -4.910 -0.542) 4.953 7.132 ( 0.321 0.823 4.023) 4.119 7.179 ( -6.126 -1.331 3.955) 7.413 7.531 ( 0.717 6.524 -1.748) 6.793 7.777 ( 6.809 0.014 1.765) 7.034 7.785 ( -1.268 5.648 -1.588) 6.003 7.998 ( 3.137 9.755 -2.529) 10.555 8.160 ( 10.466 5.882 3.583) 12.529 8.271 ( 4.804 0.750 -3.810) 6.177 8.464 ( -1.393 4.529 5.539) 7.289 8.528 ( -5.859 1.577 -5.363) 8.098 8.724 ( -8.008 -6.087 -0.581) 10.076 8.981 ( 2.386 -8.086 -0.893) 8.478 14.773 ( 2.160 1.414 0.247) 2.593 14.847 ( 1.233 -0.504 -1.241) 1.821 15.149 ( 1.931 0.390 -1.127) 2.269 15.212 ( 1.161 -0.891 -2.365) 2.782 15.286 ( -1.332 -0.083 0.921) 1.621 15.337 ( -1.203 -1.977 3.362) 4.082 15.355 ( -0.673 1.292 -1.232) 1.908 15.652 ( 3.198 -6.053 -1.932) 7.113 15.967 ( -1.607 4.228 1.040) 4.641 16.105 ( -1.902 -3.406 -4.521) 5.972 16.269 ( 0.753 -2.518 5.858) 6.420 16.289 ( -1.060 -2.017 0.842) 2.429 16.849 ( -0.075 -0.163 0.561) 0.589 16.878 ( -0.851 0.048 1.902) 2.084 16.954 ( 0.508 1.770 -1.251) 2.226 16.996 ( 0.213 1.123 -1.834) 2.161 ======================= Grid point 50 (28/52) ======================= q-point: ( 0.00 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( -1.318 7.623 -0.416) 7.747 1.058 ( -1.264 4.513 3.582) 5.899 1.089 ( -3.575 -2.783 0.036) 4.531 1.176 ( -1.787 -1.834 1.141) 2.803 1.247 ( -4.429 2.624 -5.866) 7.804 1.322 ( -2.631 -2.212 -5.564) 6.540 1.427 ( 1.981 1.735 -4.253) 5.002 1.462 ( 1.151 -1.239 -2.749) 3.227 1.528 ( 2.032 3.304 2.958) 4.878 1.608 ( 1.561 -3.145 2.397) 4.251 1.710 ( -0.291 4.766 -2.660) 5.466 1.727 ( -1.027 5.531 5.331) 7.750 1.757 ( 0.072 3.291 -2.987) 4.445 1.829 ( -0.663 -3.215 3.370) 4.705 1.846 ( -1.183 -1.325 -6.135) 6.387 1.887 ( -0.616 1.207 1.510) 2.030 1.894 ( -2.959 -2.581 -4.820) 6.217 1.923 ( -3.402 -2.408 -0.908) 4.265 2.038 ( -0.881 3.705 -4.407) 5.825 2.089 ( 5.278 -0.214 1.568) 5.510 2.119 ( 1.553 -1.960 3.190) 4.054 2.132 ( 1.600 -0.217 0.544) 1.704 2.181 ( 0.401 -0.714 3.193) 3.296 2.191 ( -0.518 -1.844 4.371) 4.772 2.248 ( 2.593 6.766 4.134) 8.343 2.306 ( 1.513 0.369 4.826) 5.071 2.384 ( 0.164 0.719 1.910) 2.047 2.433 ( 2.196 -1.742 3.933) 4.830 2.499 ( 1.547 1.798 0.863) 2.524 2.563 ( 2.122 -0.557 -1.817) 2.849 2.577 ( 2.660 0.475 -1.511) 3.096 2.579 ( 0.197 -2.456 0.979) 2.651 2.658 ( 1.255 2.011 -2.302) 3.304 2.689 ( -1.053 -0.266 -1.063) 1.520 2.697 ( -0.875 -0.310 -0.018) 0.928 2.771 ( -1.157 -1.639 -1.306) 2.394 2.793 ( -0.303 0.772 -2.678) 2.803 2.840 ( 0.118 -4.479 -2.856) 5.313 2.949 ( -0.162 0.214 4.265) 4.274 2.958 ( -0.803 -1.122 3.638) 3.891 3.023 ( -1.135 3.471 -2.560) 4.460 3.074 ( -1.473 0.562 -2.225) 2.727 3.113 ( 1.023 -1.744 -0.670) 2.130 3.123 ( -0.190 -0.768 -1.333) 1.550 3.224 ( -0.112 0.226 0.515) 0.573 3.237 ( -1.612 -0.416 0.390) 1.710 3.410 ( -0.138 -1.114 -0.033) 1.123 3.439 ( 0.432 -2.130 -0.014) 2.174 3.528 ( -0.685 -1.289 0.850) 1.689 3.531 ( 0.642 -0.111 1.514) 1.648 4.164 ( -1.869 2.319 -0.451) 3.012 4.219 ( 0.191 -2.138 1.464) 2.598 4.371 ( 0.588 0.183 -2.088) 2.177 4.422 ( -1.260 -3.340 -1.910) 4.048 4.504 ( 1.594 2.046 0.451) 2.632 4.525 ( 1.881 -1.221 -0.079) 2.244 4.593 ( -3.203 -1.248 1.859) 3.908 4.630 ( -1.218 -3.960 1.518) 4.413 4.913 ( 1.642 0.878 -0.105) 1.865 4.967 ( -0.359 -3.853 -1.215) 4.056 5.218 ( 0.403 8.525 2.275) 8.833 5.356 ( 0.277 4.656 1.041) 4.779 5.425 ( 0.941 -6.093 -0.344) 6.175 5.531 ( -0.501 -7.475 -0.963) 7.553 5.616 ( -3.812 1.664 -2.112) 4.664 5.660 ( -4.571 -1.893 -2.627) 5.601 5.687 ( 0.015 2.904 -0.325) 2.922 5.753 ( 3.634 -3.112 0.333) 4.796 5.964 ( 2.449 1.240 0.510) 2.792 6.018 ( 3.225 -4.206 1.295) 5.456 6.071 ( -4.804 0.312 -0.677) 4.861 6.121 ( -0.923 -4.502 -0.577) 4.632 6.332 ( 3.091 3.556 1.286) 4.884 6.409 ( 0.701 -3.065 -0.562) 3.194 6.536 ( 0.006 1.644 -4.528) 4.817 6.580 ( -1.038 -2.568 -4.355) 5.162 6.788 ( 2.354 6.454 5.507) 8.805 6.898 ( 0.150 -1.972 -0.879) 2.164 7.011 ( -2.159 1.666 1.647) 3.186 7.075 ( -2.616 -0.872 2.523) 3.738 7.110 ( 2.739 -0.327 7.029) 7.551 7.166 ( 1.393 -2.492 6.636) 7.224 7.684 ( 0.038 9.012 -0.686) 9.038 7.852 ( 4.413 -6.415 3.162) 8.404 7.906 ( -4.930 9.454 -1.364) 10.749 8.077 ( -8.618 -2.993 -5.534) 10.670 8.271 ( -2.962 1.147 -5.964) 6.757 8.317 ( 3.556 -2.785 -5.477) 7.099 8.466 ( 4.502 7.031 1.227) 8.438 8.536 ( 1.399 4.208 -0.337) 4.447 8.664 ( 0.585 -0.670 4.014) 4.111 8.811 ( 0.798 -10.112 0.549) 10.158 14.836 ( -0.484 1.669 1.372) 2.214 14.864 ( 1.039 -0.864 1.460) 1.990 15.200 ( 0.923 -0.413 1.455) 1.772 15.204 ( 1.265 -0.620 2.601) 2.959 15.305 ( 0.742 1.091 2.792) 3.088 15.324 ( -0.427 -0.501 1.970) 2.077 15.407 ( 1.617 4.552 -2.849) 5.608 15.527 ( 0.970 -6.266 -2.949) 6.993 15.876 ( -5.708 0.520 -9.379) 10.991 15.903 ( -4.473 -2.264 -10.078) 11.256 16.319 ( 2.016 0.660 6.471) 6.810 16.345 ( 2.260 -1.519 6.289) 6.853 16.857 ( -0.325 0.316 1.555) 1.620 16.866 ( -0.924 -0.407 1.686) 1.965 16.992 ( 0.981 1.058 -1.202) 1.879 17.003 ( 0.757 0.061 -1.763) 1.919 ======================= Grid point 51 (29/52) ======================= q-point: ( 0.20 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 1.967 1.538 3.692) 4.457 1.019 ( -2.342 -2.252 0.322) 3.265 1.055 ( 0.354 1.640 2.787) 3.253 1.113 ( -2.364 -2.764 -1.954) 4.129 1.203 ( 1.451 6.190 -0.866) 6.416 1.285 ( -0.825 -0.956 -2.530) 2.827 1.423 ( 1.068 4.819 -5.645) 7.498 1.484 ( 3.251 -0.947 -1.565) 3.730 1.566 ( -5.469 3.031 -1.892) 6.533 1.575 ( -0.146 2.358 2.614) 3.523 1.634 ( -3.607 3.362 -0.360) 4.944 1.729 ( -0.836 1.328 0.893) 1.805 1.737 ( -2.040 -1.833 -2.525) 3.728 1.785 ( -3.246 -1.927 -1.688) 4.135 1.810 ( 0.283 -1.319 0.948) 1.649 1.820 ( -1.690 -0.858 1.477) 2.403 1.922 ( 2.991 -0.632 0.364) 3.079 1.958 ( 2.519 -2.283 2.524) 4.234 2.001 ( 1.108 6.230 -3.188) 7.085 2.107 ( -1.651 -1.623 -1.756) 2.905 2.150 ( 0.736 -1.948 -1.310) 2.460 2.179 ( 0.537 -3.810 0.516) 3.882 2.203 ( -0.113 -1.124 3.527) 3.703 2.230 ( 2.350 -1.968 2.938) 4.246 2.333 ( 3.060 7.401 4.069) 8.983 2.382 ( 2.937 1.222 2.565) 4.087 2.447 ( 4.498 4.630 2.538) 6.936 2.492 ( 0.431 2.044 2.748) 3.452 2.514 ( -2.903 0.138 0.200) 2.913 2.568 ( 0.159 0.127 -1.570) 1.583 2.582 ( 1.469 0.107 0.293) 1.502 2.619 ( 1.015 -0.804 -1.646) 2.095 2.625 ( -2.479 1.508 0.460) 2.938 2.679 ( 2.606 1.633 -0.807) 3.180 2.707 ( 0.957 -2.227 -0.975) 2.613 2.730 ( -1.799 -1.641 -3.268) 4.075 2.746 ( -2.103 -0.316 -1.624) 2.675 2.797 ( -3.069 -4.266 -0.944) 5.339 2.973 ( -0.572 0.407 0.328) 0.775 2.982 ( -0.482 0.450 -0.711) 0.970 3.007 ( 1.970 1.638 1.030) 2.761 3.049 ( -0.116 -1.635 -0.741) 1.799 3.119 ( 0.491 -1.667 0.298) 1.763 3.128 ( 1.400 -1.590 1.071) 2.374 3.229 ( 1.307 1.065 -0.988) 1.955 3.248 ( 1.626 -0.216 -0.760) 1.808 3.393 ( -1.115 -0.942 -0.110) 1.464 3.441 ( 0.270 -4.122 0.191) 4.136 3.510 ( -1.512 1.985 1.299) 2.813 3.554 ( 0.263 -1.243 1.619) 2.058 4.109 ( -3.140 4.347 -0.314) 5.372 4.229 ( -0.473 -5.057 0.812) 5.144 4.355 ( -1.424 -0.061 -2.063) 2.507 4.397 ( 0.419 -3.253 -0.193) 3.285 4.498 ( -2.985 1.634 0.598) 3.455 4.507 ( -3.665 0.436 -0.801) 3.777 4.568 ( 0.685 -1.678 2.111) 2.783 4.618 ( -0.554 -5.187 1.185) 5.349 4.919 ( -1.738 0.297 -0.493) 1.831 4.949 ( -0.624 -2.265 -0.784) 2.477 5.254 ( 1.579 8.742 1.898) 9.085 5.377 ( 1.388 5.728 -0.343) 5.904 5.447 ( 1.156 -8.546 0.836) 8.664 5.510 ( -0.329 -5.706 -0.976) 5.798 5.546 ( -2.112 0.026 -0.562) 2.186 5.585 ( -2.182 -2.504 -0.743) 3.404 5.692 ( 1.387 5.021 -1.148) 5.334 5.811 ( 2.913 -5.560 -0.632) 6.309 5.979 ( -3.507 2.389 -0.859) 4.329 6.062 ( 5.111 1.208 2.120) 5.664 6.087 ( -0.276 -6.424 -0.114) 6.431 6.119 ( 4.796 -3.181 2.381) 6.228 6.383 ( 0.580 1.447 -2.755) 3.166 6.432 ( 1.495 -2.881 -1.891) 3.756 6.538 ( 3.506 1.369 -2.826) 4.707 6.572 ( 4.233 -1.710 -2.695) 5.301 6.850 ( -0.879 3.988 1.470) 4.340 6.913 ( 2.437 0.046 0.475) 2.484 6.974 ( -1.598 5.524 2.868) 6.426 7.091 ( 1.119 -0.559 3.392) 3.615 7.186 ( -0.077 0.098 4.822) 4.824 7.248 ( 1.249 -4.095 7.530) 8.662 7.596 ( -8.328 7.072 0.421) 10.934 7.729 ( -13.478 -3.434 -6.052) 15.168 7.877 ( 1.982 8.433 1.837) 8.856 8.039 ( 3.112 -6.318 5.785) 9.114 8.186 ( -0.994 3.996 -6.695) 7.860 8.274 ( -2.017 -3.537 -7.356) 8.408 8.521 ( 0.793 9.976 -3.079) 10.471 8.574 ( 2.847 10.278 1.888) 10.831 8.744 ( 3.403 -9.197 2.508) 10.122 8.821 ( 0.394 -10.467 -0.156) 10.475 14.809 ( -2.675 2.812 0.967) 4.000 14.870 ( -2.060 -2.632 1.372) 3.613 15.193 ( -1.468 1.324 0.450) 2.028 15.234 ( -0.974 -2.263 3.360) 4.166 15.338 ( 0.771 1.139 0.511) 1.467 15.354 ( 0.488 -0.812 1.819) 2.051 15.432 ( 2.803 2.940 -1.151) 4.222 15.498 ( -1.147 -3.079 -3.732) 4.972 15.757 ( 0.035 0.959 -5.229) 5.316 15.807 ( 1.030 -3.503 -5.280) 6.420 16.365 ( -0.899 1.390 3.285) 3.678 16.407 ( 0.454 -2.414 3.086) 3.944 16.861 ( -0.753 0.038 1.303) 1.506 16.863 ( -0.343 -0.107 1.601) 1.641 17.002 ( 0.910 0.699 -1.323) 1.751 17.006 ( 0.996 0.392 -1.566) 1.897 ======================= Grid point 52 (30/52) ======================= q-point: ( 0.40 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 0.045 -0.161 4.384) 4.387 1.023 ( -0.739 -1.019 5.704) 5.841 1.124 ( 1.497 0.800 2.439) 2.972 1.150 ( 1.396 -0.678 2.401) 2.859 1.239 ( 1.945 3.127 2.968) 4.730 1.257 ( 2.673 1.338 3.358) 4.496 1.397 ( 1.838 6.599 -7.156) 9.906 1.462 ( -1.386 3.114 -3.826) 5.124 1.535 ( 1.339 -0.522 -0.531) 1.532 1.547 ( -2.458 1.928 -1.009) 3.283 1.616 ( 1.255 2.235 2.051) 3.283 1.663 ( -2.442 -0.642 -3.123) 4.016 1.739 ( -0.037 0.242 -2.082) 2.096 1.752 ( 0.084 -2.433 2.845) 3.745 1.802 ( -1.757 1.403 2.846) 3.627 1.849 ( 1.146 -1.981 4.488) 5.038 1.939 ( 0.319 2.213 -1.899) 2.933 2.004 ( 0.753 0.343 -0.092) 0.833 2.040 ( 0.303 1.338 4.043) 4.269 2.059 ( -1.240 -0.407 -1.064) 1.683 2.153 ( 1.804 -3.648 -2.393) 4.721 2.165 ( -0.912 -3.441 -1.645) 3.922 2.234 ( 0.797 0.242 2.517) 2.651 2.285 ( 2.080 -3.934 1.495) 4.694 2.384 ( -0.906 2.983 -3.604) 4.765 2.413 ( 0.531 3.053 -1.262) 3.346 2.436 ( -4.216 1.102 -1.493) 4.606 2.455 ( -3.184 -0.298 -1.863) 3.701 2.498 ( -2.110 1.610 -5.169) 5.811 2.535 ( -1.818 2.348 -2.043) 3.604 2.551 ( 1.234 1.246 -2.183) 2.800 2.614 ( -1.176 -1.542 -0.831) 2.110 2.650 ( -1.951 0.176 -0.564) 2.039 2.657 ( -2.162 0.397 -2.594) 3.400 2.714 ( 4.253 1.034 3.791) 5.790 2.722 ( 0.939 0.239 -0.082) 0.972 2.746 ( 1.007 -1.154 1.747) 2.323 2.781 ( 1.162 -2.528 4.056) 4.918 2.942 ( 0.329 2.205 -3.776) 4.385 2.978 ( 0.167 -0.551 -0.856) 1.031 3.025 ( -0.868 -0.125 1.087) 1.397 3.073 ( 2.267 -1.734 0.660) 2.929 3.157 ( 1.292 -1.464 3.003) 3.582 3.174 ( 1.658 -1.593 2.225) 3.199 3.239 ( 0.859 0.252 -0.697) 1.135 3.252 ( -0.552 -0.968 -0.398) 1.183 3.389 ( 1.274 1.277 -0.399) 1.847 3.460 ( 1.016 -2.732 0.659) 2.989 3.488 ( -2.205 2.152 -0.166) 3.086 3.552 ( -1.764 -2.247 0.157) 2.861 4.080 ( 0.108 4.219 1.837) 4.603 4.215 ( -0.515 -7.710 0.461) 7.741 4.313 ( -2.226 4.162 -0.585) 4.756 4.388 ( -1.250 -2.181 -1.015) 2.711 4.457 ( -1.575 -1.627 0.641) 2.354 4.459 ( -0.385 -2.239 -0.073) 2.273 4.590 ( 0.525 0.085 1.719) 1.799 4.640 ( 0.749 -4.135 2.071) 4.685 4.876 ( -1.409 0.860 -0.746) 1.811 4.929 ( -0.816 -3.410 0.136) 3.509 5.288 ( 0.783 8.355 0.449) 8.404 5.387 ( 0.141 5.897 -1.804) 6.169 5.467 ( 0.312 -8.217 0.538) 8.240 5.517 ( -0.433 -5.492 -0.586) 5.540 5.522 ( 0.569 0.320 1.772) 1.888 5.570 ( 0.418 -3.305 1.350) 3.594 5.718 ( 1.588 4.634 0.074) 4.899 5.842 ( 1.025 -6.571 -1.566) 6.832 5.938 ( -0.504 3.419 0.163) 3.460 6.062 ( 0.246 -7.671 -0.657) 7.703 6.167 ( -0.256 -0.457 -0.173) 0.551 6.172 ( -0.278 -0.585 -1.266) 1.422 6.388 ( 4.038 2.997 0.682) 5.075 6.457 ( 2.378 -3.195 1.774) 4.360 6.611 ( 5.405 1.506 -1.888) 5.920 6.639 ( 3.698 -1.318 -2.871) 4.864 6.834 ( 0.002 2.741 -0.874) 2.877 6.886 ( -3.043 -1.840 -0.315) 3.570 7.003 ( -2.429 6.624 1.865) 7.298 7.113 ( -5.008 -2.586 -0.529) 5.661 7.159 ( -0.777 5.508 0.973) 5.647 7.281 ( -2.425 -5.905 2.713) 6.936 7.509 ( -2.851 2.586 2.301) 4.485 7.550 ( 0.180 -0.707 6.451) 6.492 7.926 ( -1.095 7.806 0.942) 7.939 8.005 ( -3.986 0.279 -3.967) 5.630 8.192 ( 1.365 0.960 -3.432) 3.817 8.272 ( 6.463 -5.829 5.089) 10.082 8.483 ( -0.750 12.681 -6.140) 14.109 8.628 ( 1.086 9.372 2.053) 9.655 8.758 ( -0.840 -11.923 -3.725) 12.519 8.836 ( 0.377 -9.134 0.090) 9.142 14.775 ( -1.036 1.972 0.198) 2.236 14.820 ( -3.141 -2.193 0.200) 3.836 15.176 ( -0.554 1.000 0.200) 1.161 15.227 ( -2.021 -3.676 2.563) 4.916 15.312 ( -1.397 1.916 -4.409) 5.006 15.340 ( -1.082 -0.746 -2.486) 2.812 15.449 ( 0.535 1.601 -2.306) 2.858 15.487 ( 1.499 -2.006 -1.124) 2.745 15.811 ( 5.273 1.995 4.041) 6.936 15.869 ( 5.088 -3.219 4.856) 7.735 16.338 ( -2.797 2.172 -0.845) 3.641 16.400 ( -2.271 -3.347 -0.482) 4.074 16.857 ( -0.609 0.370 1.020) 1.245 16.867 ( -0.443 -0.432 1.572) 1.689 17.001 ( 0.517 1.066 -2.144) 2.449 17.014 ( 0.755 -0.044 -1.326) 1.526 ======================= Grid point 53 (31/52) ======================= q-point: (-0.40 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( -2.102 4.742 2.921) 5.953 1.060 ( -1.638 3.489 5.923) 7.067 1.111 ( -2.240 -0.584 5.734) 6.184 1.161 ( -0.845 -2.928 3.547) 4.676 1.335 ( 4.614 4.869 4.248) 7.940 1.375 ( 2.532 2.652 1.632) 4.013 1.425 ( 4.687 2.912 -3.930) 6.774 1.469 ( 3.532 1.356 -4.254) 5.693 1.517 ( 0.698 1.092 1.642) 2.092 1.549 ( 2.733 -1.577 -1.073) 3.333 1.617 ( -3.103 0.976 -1.987) 3.812 1.629 ( -0.131 -0.642 -2.404) 2.492 1.730 ( 1.523 2.519 1.621) 3.360 1.780 ( 0.625 0.490 1.329) 1.548 1.825 ( 1.661 1.877 4.814) 5.427 1.913 ( 1.536 -3.176 6.392) 7.301 1.927 ( 0.365 2.732 -2.970) 4.052 1.987 ( -0.962 1.183 -1.639) 2.239 2.017 ( -2.755 3.738 2.019) 5.064 2.078 ( 0.876 -2.416 -0.138) 2.574 2.127 ( -2.080 -4.063 -1.177) 4.714 2.155 ( -1.174 -5.614 -1.039) 5.829 2.250 ( -2.515 1.721 0.523) 3.092 2.287 ( -4.152 -0.251 -0.312) 4.171 2.296 ( -4.068 1.746 -3.167) 5.443 2.323 ( -3.116 -0.530 -3.325) 4.587 2.386 ( -1.225 0.397 -4.119) 4.315 2.404 ( -0.918 -1.660 -2.481) 3.123 2.430 ( 2.476 1.877 -3.617) 4.769 2.469 ( -0.974 0.127 -1.935) 2.170 2.555 ( 0.055 -0.637 -1.057) 1.235 2.573 ( -2.325 -2.245 -1.850) 3.724 2.653 ( 2.683 1.811 -1.773) 3.691 2.668 ( 3.222 0.988 0.805) 3.465 2.726 ( -0.130 0.016 -0.324) 0.350 2.743 ( -0.411 -1.375 0.223) 1.452 2.796 ( -0.210 0.575 1.662) 1.771 2.860 ( 2.573 -3.277 3.238) 5.277 2.929 ( 0.710 3.117 -2.423) 4.012 2.989 ( 1.260 -1.455 0.114) 1.928 3.032 ( 0.789 1.561 1.260) 2.155 3.083 ( -1.444 -2.339 0.671) 2.830 3.181 ( -0.629 1.922 1.455) 2.491 3.217 ( 0.869 -0.753 -1.118) 1.604 3.244 ( -1.309 -0.004 3.905) 4.119 3.260 ( 1.013 -0.612 1.149) 1.650 3.385 ( -3.031 2.128 -0.938) 3.820 3.447 ( -0.256 -1.770 -1.265) 2.190 3.472 ( -0.556 -0.780 0.703) 1.188 3.512 ( 0.121 -2.631 -0.241) 2.645 4.136 ( 2.911 3.119 3.704) 5.651 4.211 ( -1.141 -2.555 -0.700) 2.885 4.309 ( 3.439 1.415 -0.022) 3.719 4.368 ( 0.754 -3.258 -1.688) 3.746 4.450 ( 0.633 -1.401 0.146) 1.544 4.471 ( 0.782 -3.429 0.234) 3.525 4.602 ( -1.087 0.946 2.223) 2.649 4.654 ( -0.933 -3.301 2.410) 4.192 4.871 ( 1.219 1.030 -0.560) 1.691 4.939 ( 1.814 -4.454 -0.104) 4.810 5.277 ( -2.429 8.461 0.252) 8.806 5.366 ( -0.209 6.646 -1.838) 6.899 5.455 ( -2.060 -7.428 0.420) 7.720 5.514 ( 0.915 -6.233 0.305) 6.307 5.566 ( 2.210 -0.615 1.984) 3.032 5.602 ( 1.603 -2.819 1.593) 3.613 5.740 ( 0.145 3.138 0.925) 3.275 5.826 ( -1.089 -4.606 -2.198) 5.219 5.968 ( 2.858 3.343 2.023) 4.842 6.061 ( -2.141 -3.485 -1.512) 4.361 6.105 ( -3.530 -2.846 -3.614) 5.799 6.107 ( -1.010 -2.579 -1.940) 3.382 6.453 ( -1.250 3.858 0.461) 4.082 6.513 ( 0.174 -1.397 2.728) 3.070 6.643 ( -0.216 2.828 1.050) 3.025 6.702 ( 2.160 -2.439 1.754) 3.700 6.785 ( -6.277 1.741 -3.589) 7.437 6.857 ( 0.736 -2.359 -2.039) 3.204 6.934 ( -2.186 1.181 1.423) 2.863 6.962 ( -2.247 -0.771 -3.865) 4.537 7.173 ( -1.870 4.001 3.836) 5.850 7.251 ( -3.946 -3.128 2.603) 5.668 7.566 ( 5.216 4.809 2.720) 7.598 7.671 ( 6.111 -3.932 -1.451) 7.410 7.888 ( -0.861 4.737 3.105) 5.729 7.947 ( 1.132 -0.531 2.401) 2.707 8.257 ( 4.024 8.637 0.905) 9.571 8.395 ( 1.316 7.722 -4.355) 8.963 8.435 ( 2.211 -2.707 1.437) 3.779 8.625 ( -2.355 2.444 -3.370) 4.783 8.699 ( -2.144 -6.855 -1.189) 7.280 8.814 ( -1.515 -7.560 -1.918) 7.945 14.779 ( 0.362 0.718 0.382) 0.890 14.791 ( 1.159 -0.786 -0.501) 1.487 15.167 ( -0.300 0.492 -1.222) 1.351 15.193 ( -1.318 -2.064 -1.477) 2.860 15.285 ( -0.053 0.708 0.638) 0.954 15.306 ( -0.640 -0.883 -0.791) 1.348 15.436 ( 0.002 2.605 -2.772) 3.804 15.504 ( 1.686 -3.808 -2.282) 4.749 15.958 ( 4.908 2.697 8.230) 9.954 16.015 ( 4.280 -2.580 8.106) 9.523 16.260 ( -3.380 1.878 -3.622) 5.298 16.321 ( -4.279 -3.504 -4.017) 6.835 16.854 ( -0.524 0.579 1.047) 1.306 16.870 ( -0.580 -0.676 1.735) 1.950 16.993 ( 0.396 1.341 -2.201) 2.608 17.012 ( 0.333 -0.346 -1.722) 1.787 ======================= Grid point 54 (32/52) ======================= q-point: (-0.20 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( -3.271 9.366 1.320) 10.008 1.030 ( -1.015 7.394 3.543) 8.262 1.133 ( -1.745 -4.006 4.158) 6.031 1.173 ( -0.342 -4.769 2.682) 5.482 1.369 ( -3.258 4.200 -1.614) 5.555 1.419 ( 0.908 0.912 -0.962) 1.607 1.438 ( -0.506 0.601 -3.231) 3.326 1.472 ( 1.008 4.777 -3.360) 5.927 1.489 ( -2.067 -2.164 -3.884) 4.903 1.568 ( 1.278 -3.465 -1.900) 4.153 1.639 ( 4.155 3.371 3.728) 6.521 1.667 ( 4.622 1.870 2.037) 5.386 1.767 ( 0.392 1.776 -0.887) 2.023 1.805 ( 1.799 0.378 2.125) 2.810 1.899 ( 0.097 0.652 -0.723) 0.979 1.924 ( -0.385 3.487 0.934) 3.631 1.956 ( -2.925 1.668 -2.167) 4.004 1.971 ( 1.434 1.177 -0.197) 1.865 2.000 ( 3.244 -1.671 4.621) 5.888 2.060 ( -3.888 -4.335 0.413) 5.838 2.075 ( 0.103 0.979 -1.440) 1.745 2.141 ( -0.322 -2.542 0.033) 2.562 2.178 ( -2.313 0.505 -0.495) 2.419 2.188 ( -3.916 -0.449 -1.583) 4.248 2.227 ( -1.639 0.947 2.072) 2.806 2.269 ( -1.113 -1.866 0.921) 2.360 2.381 ( -0.533 0.725 1.073) 1.400 2.393 ( 0.617 -0.116 1.445) 1.576 2.483 ( 2.442 1.444 -1.798) 3.359 2.503 ( 4.956 -0.764 -1.687) 5.290 2.530 ( 0.966 -0.724 -1.163) 1.676 2.566 ( 0.947 -2.705 0.162) 2.870 2.664 ( 0.276 2.419 -2.553) 3.527 2.707 ( -0.989 -2.517 0.262) 2.717 2.714 ( 0.127 1.444 -0.402) 1.505 2.765 ( 2.512 -0.446 -0.171) 2.557 2.797 ( 0.136 0.451 0.134) 0.490 2.854 ( 0.181 -4.600 -4.602) 6.510 2.947 ( -1.674 1.214 4.533) 4.983 2.983 ( -2.839 -0.879 1.667) 3.408 3.061 ( 1.528 1.608 0.107) 2.221 3.072 ( -0.467 2.213 -1.049) 2.493 3.134 ( -1.733 -0.005 -1.992) 2.641 3.171 ( -3.939 -1.232 -2.116) 4.638 3.234 ( -2.040 0.642 2.203) 3.070 3.266 ( -1.831 -1.206 2.127) 3.055 3.379 ( 2.699 1.145 -0.251) 2.942 3.431 ( 0.559 -3.613 -0.338) 3.672 3.497 ( 1.514 1.146 0.743) 2.039 3.531 ( 0.150 -2.692 1.388) 3.033 4.186 ( -0.555 0.301 -1.076) 1.247 4.198 ( 0.923 -0.417 2.675) 2.860 4.370 ( 1.822 1.639 -1.278) 2.764 4.409 ( 4.094 -0.336 -0.520) 4.141 4.468 ( 1.170 -1.581 -0.355) 1.998 4.491 ( 1.541 -1.408 -0.203) 2.097 4.603 ( -0.100 -2.132 2.289) 3.130 4.641 ( -1.914 -4.559 1.761) 5.249 4.893 ( 1.304 2.094 -0.989) 2.657 4.969 ( 1.078 -4.408 -0.426) 4.558 5.225 ( -2.577 8.424 0.741) 8.841 5.357 ( -0.467 6.314 0.092) 6.332 5.422 ( -0.802 -7.041 -0.334) 7.095 5.535 ( 0.580 -7.975 -0.025) 7.996 5.626 ( 2.438 0.901 1.502) 3.002 5.660 ( 3.939 -1.442 1.163) 4.353 5.722 ( -2.809 1.909 0.226) 3.404 5.771 ( -3.311 -2.201 -2.289) 4.588 5.983 ( -3.252 -0.619 -1.939) 3.836 6.007 ( -1.694 -1.544 -2.819) 3.633 6.059 ( 3.905 -0.392 2.728) 4.780 6.133 ( 0.950 -5.255 0.577) 5.371 6.361 ( -6.182 5.866 -0.732) 8.554 6.465 ( -5.107 -3.653 -0.604) 6.308 6.606 ( -3.857 1.727 -5.451) 6.897 6.635 ( -2.780 0.325 -2.196) 3.558 6.731 ( 0.377 3.393 3.725) 5.053 6.881 ( 2.133 -5.870 -0.534) 6.269 6.977 ( 2.406 1.841 5.086) 5.920 7.005 ( 3.970 -0.455 3.736) 5.470 7.139 ( -4.127 0.721 2.459) 4.858 7.166 ( -5.450 -1.010 1.588) 5.765 7.663 ( 3.585 4.828 -2.490) 6.509 7.733 ( 5.428 -2.311 -0.890) 5.966 7.941 ( 1.384 8.343 4.383) 9.525 8.104 ( 7.265 -5.031 5.617) 10.471 8.260 ( 0.344 9.201 -5.340) 10.644 8.386 ( 1.804 6.765 -3.248) 7.718 8.459 ( -5.092 -5.551 -4.243) 8.646 8.522 ( -0.404 -2.731 -1.308) 3.055 8.670 ( -2.393 2.611 1.936) 4.037 8.792 ( 0.568 -8.360 -0.400) 8.388 14.803 ( 2.091 1.421 0.656) 2.612 14.831 ( 2.093 -1.094 0.584) 2.432 15.160 ( 0.984 0.691 -0.138) 1.210 15.182 ( 0.680 -1.364 -0.513) 1.608 15.292 ( -0.311 0.873 1.671) 1.911 15.311 ( 0.101 -0.729 2.387) 2.497 15.414 ( 0.187 3.731 -3.234) 4.941 15.518 ( 1.978 -5.940 -2.947) 6.920 16.027 ( -3.547 1.404 -2.499) 4.560 16.051 ( -3.248 -1.518 -3.760) 5.195 16.234 ( 1.131 -0.096 3.523) 3.701 16.256 ( 1.394 -1.544 4.193) 4.680 16.854 ( -0.457 0.602 1.301) 1.505 16.870 ( -0.859 -0.719 1.846) 2.159 16.987 ( 0.633 1.303 -1.764) 2.283 17.005 ( 0.404 -0.251 -1.834) 1.895 ======================= Grid point 70 (33/52) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( -2.845 0.000 16.010) 16.260 0.714 ( 1.236 0.000 16.924) 16.969 0.933 ( 2.753 0.000 -13.213) 13.496 1.030 ( -1.116 0.000 -14.214) 14.258 1.109 ( 0.627 0.000 3.267) 3.327 1.117 ( 2.226 0.000 3.780) 4.387 1.262 ( 0.501 0.000 19.427) 19.433 1.376 ( 0.157 0.000 -1.015) 1.027 1.451 ( -1.566 0.000 3.235) 3.594 1.495 ( 0.055 0.000 4.388) 4.388 1.531 ( -2.522 0.000 5.119) 5.707 1.573 ( -0.770 0.000 1.365) 1.567 1.652 ( 1.370 0.000 -5.636) 5.801 1.673 ( 3.182 0.000 -7.335) 7.996 1.799 ( -1.595 0.000 -4.919) 5.171 1.843 ( 1.487 0.000 -2.831) 3.197 1.927 ( -3.827 0.000 4.722) 6.078 1.942 ( 4.686 0.000 2.041) 5.112 2.032 ( -1.077 0.000 -0.292) 1.116 2.060 ( 0.456 0.000 -1.191) 1.276 2.102 ( 0.540 0.000 -4.936) 4.966 2.117 ( -2.176 0.000 -6.771) 7.112 2.253 ( 4.933 0.000 1.329) 5.109 2.274 ( -3.332 0.000 -0.610) 3.387 2.334 ( 0.303 0.000 -2.892) 2.908 2.341 ( 0.551 0.000 0.001) 0.551 2.395 ( -4.733 0.000 1.819) 5.071 2.433 ( -3.047 0.000 1.040) 3.219 2.482 ( 3.494 0.000 -2.833) 4.498 2.500 ( 3.967 0.000 -2.161) 4.518 2.587 ( -4.152 0.000 3.726) 5.579 2.619 ( 0.552 0.000 2.720) 2.776 2.657 ( -0.170 0.000 -2.319) 2.325 2.684 ( 4.380 0.000 -3.858) 5.837 2.757 ( -0.082 0.000 0.682) 0.686 2.770 ( -1.335 0.000 -0.925) 1.624 2.887 ( 1.949 0.000 3.878) 4.340 2.934 ( -5.735 0.000 0.152) 5.737 2.999 ( -1.040 0.000 2.697) 2.891 3.038 ( 2.588 0.000 -2.059) 3.307 3.122 ( 2.575 0.000 1.585) 3.024 3.155 ( -1.681 0.000 -1.265) 2.104 3.212 ( 2.347 0.000 -0.604) 2.424 3.219 ( -5.517 0.000 0.415) 5.532 3.251 ( -2.124 0.000 -0.163) 2.131 3.291 ( 4.699 0.000 -2.520) 5.332 3.333 ( 4.782 0.000 1.238) 4.940 3.354 ( -3.414 0.000 -0.497) 3.450 3.812 ( -1.014 0.000 1.368) 1.703 3.840 ( 0.924 0.000 -1.389) 1.668 4.060 ( -0.993 0.000 2.354) 2.555 4.088 ( 0.875 0.000 -0.540) 1.028 4.283 ( 2.508 0.000 2.176) 3.321 4.332 ( -4.140 0.000 -2.581) 4.879 4.556 ( 0.555 0.000 8.689) 8.707 4.727 ( 1.076 0.000 -8.423) 8.492 4.833 ( 1.332 0.000 2.662) 2.976 4.865 ( -1.129 0.000 -0.191) 1.145 5.010 ( -2.597 0.000 2.842) 3.850 5.052 ( 0.961 0.000 -1.409) 1.706 5.185 ( -1.288 0.000 2.049) 2.420 5.272 ( 2.097 0.000 -5.849) 6.214 5.480 ( 1.343 0.000 2.047) 2.448 5.538 ( -2.376 0.000 -3.464) 4.201 5.708 ( -8.405 0.000 1.189) 8.488 5.722 ( 9.633 0.000 0.407) 9.642 5.908 ( -1.426 0.000 1.903) 2.378 5.919 ( 0.589 0.000 0.976) 1.140 6.075 ( 2.951 0.000 2.252) 3.712 6.145 ( -3.211 0.000 -1.847) 3.705 6.145 ( 0.927 0.000 1.742) 1.974 6.176 ( -0.663 0.000 -3.617) 3.677 6.413 ( 3.929 0.000 2.637) 4.732 6.459 ( -2.748 0.000 -1.360) 3.066 6.693 ( -0.445 0.000 5.829) 5.846 6.719 ( 2.226 0.000 -1.397) 2.628 6.727 ( -2.946 0.000 -2.683) 3.984 6.796 ( 0.106 0.000 -4.399) 4.400 7.127 ( 2.042 0.000 2.409) 3.158 7.179 ( -1.427 0.000 -2.211) 2.631 7.222 ( -4.406 0.000 4.985) 6.653 7.333 ( 5.226 0.000 -7.019) 8.751 7.368 ( -2.014 0.000 6.059) 6.385 7.469 ( 4.334 0.000 -4.376) 6.159 7.573 ( -12.398 0.000 6.832) 14.156 7.666 ( -1.738 0.000 11.069) 11.205 7.712 ( 1.389 0.000 -7.274) 7.406 7.893 ( -1.347 0.000 -11.385) 11.464 8.452 ( 2.102 0.000 9.534) 9.763 8.622 ( 0.545 0.000 -7.779) 7.798 9.169 ( -1.708 0.000 1.915) 2.566 9.200 ( 6.819 0.000 -1.244) 6.932 14.719 ( -0.880 0.000 1.356) 1.616 14.751 ( 2.526 0.000 -1.881) 3.149 15.127 ( 0.518 0.000 1.089) 1.206 15.157 ( 0.449 0.000 -2.019) 2.068 15.349 ( 2.099 0.000 3.034) 3.689 15.390 ( 1.148 0.000 0.618) 1.304 15.515 ( -0.396 0.000 4.045) 4.064 15.650 ( -4.328 0.000 -7.637) 8.778 15.913 ( -1.081 0.000 7.751) 7.826 16.061 ( 0.656 0.000 -7.217) 7.247 16.455 ( -2.362 0.000 2.423) 3.384 16.490 ( 3.186 0.000 -1.286) 3.435 16.873 ( 0.605 0.000 0.049) 0.607 16.877 ( -0.395 0.000 -0.277) 0.482 16.899 ( 0.053 0.000 0.094) 0.108 16.903 ( -0.960 0.000 -0.343) 1.020 ======================= Grid point 71 (34/52) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 4.432 0.000 13.590) 14.295 0.899 ( 6.603 0.000 9.688) 11.724 0.922 ( 4.872 0.000 -7.813) 9.208 0.939 ( 2.419 0.000 -14.348) 14.550 1.089 ( -4.548 0.000 1.578) 4.814 1.114 ( -3.599 0.000 -3.619) 5.104 1.330 ( -0.599 0.000 3.105) 3.162 1.353 ( -0.254 0.000 -2.877) 2.889 1.464 ( -5.873 0.000 5.150) 7.811 1.538 ( 2.580 0.000 -1.141) 2.821 1.554 ( 3.302 0.000 6.454) 7.250 1.595 ( 0.620 0.000 0.722) 0.952 1.649 ( 2.217 0.000 -6.343) 6.719 1.691 ( 5.799 0.000 -2.918) 6.492 1.795 ( 2.106 0.000 0.957) 2.313 1.806 ( -2.825 0.000 0.670) 2.903 1.954 ( 3.066 0.000 -3.003) 4.292 2.003 ( -4.661 0.000 -1.761) 4.983 2.029 ( 0.699 0.000 0.244) 0.740 2.069 ( 4.165 0.000 1.010) 4.286 2.078 ( 0.039 0.000 1.576) 1.577 2.083 ( 2.815 0.000 -0.128) 2.818 2.134 ( -9.458 0.000 -1.642) 9.600 2.239 ( -5.775 0.000 4.239) 7.164 2.305 ( -1.996 0.000 -1.083) 2.271 2.332 ( -0.786 0.000 -3.989) 4.066 2.377 ( 2.379 0.000 2.092) 3.168 2.387 ( -3.073 0.000 2.788) 4.150 2.490 ( -0.731 0.000 -0.636) 0.969 2.533 ( -0.810 0.000 1.052) 1.327 2.536 ( 1.458 0.000 -3.018) 3.352 2.610 ( -3.480 0.000 -4.044) 5.336 2.653 ( 0.607 0.000 -1.658) 1.765 2.674 ( 0.733 0.000 1.703) 1.854 2.806 ( -7.383 0.000 1.330) 7.502 2.812 ( 2.809 0.000 2.942) 4.068 2.894 ( 8.970 0.000 -1.465) 9.089 2.941 ( -0.389 0.000 4.601) 4.618 2.978 ( -1.693 0.000 0.549) 1.780 3.041 ( -1.564 0.000 -2.923) 3.315 3.112 ( -1.975 0.000 -0.220) 1.987 3.138 ( -1.767 0.000 0.707) 1.903 3.139 ( -1.748 0.000 1.759) 2.480 3.223 ( 0.238 0.000 -0.816) 0.850 3.285 ( -1.777 0.000 -1.018) 2.048 3.307 ( 5.734 0.000 2.060) 6.093 3.341 ( 2.555 0.000 -4.436) 5.119 3.418 ( 3.513 0.000 -0.441) 3.541 3.783 ( -2.964 0.000 1.467) 3.308 3.824 ( -1.154 0.000 -1.126) 1.613 4.075 ( 0.485 0.000 1.861) 1.923 4.108 ( 0.627 0.000 -1.271) 1.417 4.266 ( -0.475 0.000 -0.483) 0.678 4.334 ( 0.132 0.000 1.538) 1.544 4.602 ( -1.859 0.000 6.779) 7.029 4.683 ( 2.074 0.000 -7.722) 7.996 4.840 ( -0.804 0.000 -1.444) 1.653 4.873 ( 0.457 0.000 1.928) 1.982 5.005 ( -0.884 0.000 3.800) 3.901 5.067 ( 1.344 0.000 -0.530) 1.445 5.186 ( -0.540 0.000 2.715) 2.768 5.280 ( 3.101 0.000 -5.835) 6.608 5.490 ( -0.765 0.000 -2.275) 2.400 5.546 ( 2.885 0.000 3.416) 4.471 5.558 ( -5.914 0.000 0.581) 5.942 5.822 ( -0.313 0.000 -0.380) 0.493 5.862 ( -2.640 0.000 0.932) 2.800 5.902 ( 1.458 0.000 -2.766) 3.126 6.070 ( -2.413 0.000 -4.080) 4.740 6.168 ( 2.052 0.000 2.940) 3.586 6.249 ( 6.216 0.000 -0.679) 6.253 6.269 ( 5.721 0.000 2.108) 6.097 6.403 ( 3.408 0.000 -2.386) 4.160 6.476 ( 1.876 0.000 1.344) 2.308 6.654 ( -4.028 0.000 0.210) 4.034 6.728 ( 0.846 0.000 2.415) 2.558 6.768 ( 1.795 0.000 2.859) 3.376 6.797 ( 3.629 0.000 -4.290) 5.619 7.107 ( -9.410 0.000 1.698) 9.562 7.112 ( -3.492 0.000 -3.137) 4.694 7.185 ( 1.228 0.000 4.984) 5.133 7.329 ( 0.786 0.000 -5.470) 5.527 7.334 ( -3.903 0.000 4.649) 6.071 7.497 ( 2.404 0.000 -7.697) 8.064 7.542 ( -3.080 0.000 12.667) 13.036 7.765 ( 6.371 0.000 3.094) 7.083 7.767 ( 2.752 0.000 14.734) 14.989 7.810 ( -0.134 0.000 -9.144) 9.145 8.543 ( 1.462 0.000 5.315) 5.513 8.554 ( -0.795 0.000 -10.122) 10.153 9.106 ( -4.435 0.000 -2.594) 5.138 9.220 ( -1.123 0.000 -4.434) 4.574 14.725 ( 0.391 0.000 1.282) 1.340 14.799 ( 4.613 0.000 -4.656) 6.554 15.138 ( -0.214 0.000 0.577) 0.616 15.146 ( 0.323 0.000 -2.660) 2.679 15.354 ( -1.900 0.000 -3.847) 4.291 15.383 ( -0.529 0.000 -0.611) 0.808 15.560 ( -0.132 0.000 -2.033) 2.037 15.602 ( 2.191 0.000 8.605) 8.879 15.943 ( -2.093 0.000 8.056) 8.324 16.035 ( 2.467 0.000 -6.390) 6.850 16.407 ( -3.632 0.000 1.009) 3.770 16.505 ( -0.125 0.000 -1.587) 1.592 16.863 ( -0.521 0.000 -0.283) 0.593 16.872 ( -0.649 0.000 0.206) 0.681 16.891 ( -0.542 0.000 0.721) 0.902 16.914 ( 0.925 0.000 0.412) 1.013 ======================= Grid point 72 (35/52) ======================= q-point: ( 0.40 0.00 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( -8.737 0.000 -0.568) 8.756 0.893 ( 3.375 0.000 -5.914) 6.809 0.941 ( -4.290 0.000 6.130) 7.482 1.022 ( 3.911 0.000 2.474) 4.628 1.030 ( 6.223 0.000 -7.646) 9.858 1.145 ( 6.384 0.000 6.288) 8.961 1.315 ( -4.213 0.000 1.869) 4.609 1.359 ( 3.771 0.000 -3.446) 5.108 1.395 ( -2.889 0.000 4.031) 4.960 1.537 ( -4.257 0.000 -1.177) 4.417 1.553 ( -7.969 0.000 -1.075) 8.041 1.564 ( 4.206 0.000 -8.039) 9.073 1.724 ( 1.651 0.000 0.409) 1.701 1.739 ( 1.657 0.000 -6.021) 6.245 1.764 ( 0.404 0.000 -0.350) 0.535 1.788 ( 1.378 0.000 -1.034) 1.723 1.925 ( -5.092 0.000 -1.229) 5.239 1.954 ( -4.882 0.000 2.281) 5.388 1.997 ( -1.542 0.000 2.282) 2.754 2.021 ( 2.171 0.000 -0.264) 2.187 2.065 ( 0.311 0.000 -1.620) 1.649 2.147 ( 0.450 0.000 -0.715) 0.845 2.223 ( 0.745 0.000 1.693) 1.850 2.232 ( 3.625 0.000 3.752) 5.217 2.282 ( 3.550 0.000 1.783) 3.973 2.330 ( 3.985 0.000 3.425) 5.255 2.365 ( -2.209 0.000 3.860) 4.447 2.436 ( 1.808 0.000 2.020) 2.711 2.477 ( -0.246 0.000 0.701) 0.743 2.510 ( -3.071 0.000 0.028) 3.071 2.546 ( 1.764 0.000 -3.568) 3.981 2.553 ( 2.264 0.000 -2.143) 3.117 2.620 ( -4.764 0.000 -3.523) 5.925 2.665 ( -1.671 0.000 0.783) 1.846 2.743 ( 1.184 0.000 0.956) 1.522 2.857 ( -0.224 0.000 1.275) 1.294 2.898 ( -4.350 0.000 -0.537) 4.383 2.939 ( -0.665 0.000 -1.528) 1.667 2.993 ( 0.936 0.000 2.898) 3.045 3.048 ( 2.281 0.000 -0.868) 2.441 3.079 ( -1.796 0.000 0.531) 1.873 3.092 ( -2.898 0.000 0.227) 2.907 3.143 ( 0.877 0.000 2.593) 2.737 3.267 ( 0.030 0.000 0.456) 0.457 3.276 ( 4.611 0.000 -1.536) 4.860 3.307 ( -1.756 0.000 -5.323) 5.605 3.416 ( 3.371 0.000 0.796) 3.464 3.449 ( 0.643 0.000 -1.042) 1.225 3.752 ( -1.086 0.000 2.176) 2.432 3.803 ( -0.298 0.000 -0.782) 0.837 4.074 ( -2.049 0.000 1.086) 2.319 4.085 ( -1.130 0.000 -0.960) 1.483 4.287 ( 1.147 0.000 0.110) 1.152 4.317 ( -0.723 0.000 -1.263) 1.455 4.607 ( -2.112 0.000 5.830) 6.201 4.698 ( 3.329 0.000 -4.804) 5.844 4.828 ( 0.610 0.000 -0.328) 0.692 4.866 ( -1.806 0.000 0.304) 1.832 5.020 ( -0.825 0.000 4.442) 4.518 5.080 ( 0.021 0.000 -0.041) 0.046 5.199 ( 0.002 0.000 2.149) 2.149 5.292 ( 3.167 0.000 -6.727) 7.435 5.477 ( -1.835 0.000 -0.660) 1.950 5.477 ( 0.719 0.000 -1.478) 1.644 5.677 ( 5.111 0.000 6.877) 8.569 5.791 ( -1.127 0.000 -0.074) 1.130 5.846 ( 1.550 0.000 -1.458) 2.128 5.922 ( 2.831 0.000 -4.002) 4.902 5.989 ( -3.612 0.000 -2.783) 4.559 6.057 ( -9.349 0.000 -4.582) 10.411 6.328 ( 1.439 0.000 2.786) 3.135 6.349 ( 1.002 0.000 3.284) 3.434 6.534 ( 4.830 0.000 -1.359) 5.017 6.573 ( -4.962 0.000 1.999) 5.349 6.607 ( 14.623 0.000 -1.316) 14.683 6.757 ( -8.411 0.000 4.780) 9.674 6.767 ( 1.487 0.000 1.910) 2.421 6.846 ( 3.654 0.000 -3.934) 5.369 6.976 ( -2.188 0.000 -1.133) 2.464 7.015 ( -4.632 0.000 -1.949) 5.025 7.245 ( 0.474 0.000 5.820) 5.840 7.314 ( -2.793 0.000 5.177) 5.882 7.341 ( 4.872 0.000 -5.344) 7.232 7.468 ( 1.005 0.000 -7.239) 7.309 7.561 ( -4.006 0.000 11.165) 11.862 7.750 ( 0.209 0.000 -7.196) 7.200 7.924 ( 4.564 0.000 9.797) 10.808 7.973 ( 7.318 0.000 15.629) 17.257 8.455 ( -1.346 0.000 -11.121) 11.202 8.542 ( -3.917 0.000 -2.179) 4.482 9.029 ( 0.246 0.000 -3.244) 3.254 9.128 ( -5.115 0.000 -4.190) 6.612 14.744 ( 0.040 0.000 2.334) 2.334 14.836 ( 3.388 0.000 -6.167) 7.037 15.127 ( -1.040 0.000 -0.011) 1.040 15.137 ( 0.943 0.000 -2.648) 2.811 15.299 ( -1.346 0.000 -2.291) 2.657 15.331 ( -2.082 0.000 -3.579) 4.141 15.606 ( 3.427 0.000 2.735) 4.385 15.658 ( -1.689 0.000 4.717) 5.011 15.953 ( -3.164 0.000 8.260) 8.845 16.067 ( 5.069 0.000 -5.367) 7.382 16.368 ( -1.199 0.000 1.948) 2.287 16.471 ( -1.855 0.000 -2.598) 3.192 16.859 ( 0.253 0.000 -0.322) 0.410 16.860 ( -0.761 0.000 0.322) 0.827 16.894 ( -0.148 0.000 1.748) 1.755 16.927 ( 0.317 0.000 -0.186) 0.368 ======================= Grid point 73 (36/52) ======================= q-point: (-0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( -10.641 0.000 8.922) 13.886 0.793 ( -12.607 0.000 8.769) 15.357 0.940 ( 4.855 0.000 -2.632) 5.522 1.072 ( 1.520 0.000 -5.475) 5.682 1.147 ( -4.489 0.000 -5.259) 6.914 1.189 ( 7.058 0.000 1.667) 7.252 1.291 ( -8.274 0.000 13.558) 15.883 1.342 ( -5.977 0.000 -0.167) 5.979 1.370 ( -2.670 0.000 -3.656) 4.527 1.466 ( 5.886 0.000 4.580) 7.458 1.495 ( 3.613 0.000 -4.309) 5.624 1.590 ( 2.163 0.000 -2.192) 3.080 1.638 ( -5.111 0.000 0.809) 5.175 1.733 ( -4.260 0.000 2.192) 4.791 1.797 ( -0.065 0.000 -1.148) 1.150 1.808 ( 3.817 0.000 -5.994) 7.106 1.913 ( 2.672 0.000 3.071) 4.070 1.921 ( 3.881 0.000 -0.903) 3.984 2.022 ( -0.355 0.000 6.059) 6.069 2.048 ( -0.428 0.000 -1.876) 1.924 2.081 ( 2.619 0.000 -1.151) 2.861 2.085 ( -1.919 0.000 -3.837) 4.290 2.248 ( 1.397 0.000 -0.969) 1.700 2.261 ( 2.526 0.000 -0.562) 2.588 2.354 ( -1.811 0.000 2.691) 3.243 2.362 ( -2.578 0.000 -2.728) 3.753 2.414 ( 3.341 0.000 2.772) 4.341 2.445 ( -1.569 0.000 -3.477) 3.814 2.480 ( -3.622 0.000 0.432) 3.648 2.497 ( 0.308 0.000 2.282) 2.302 2.542 ( -0.029 0.000 -1.930) 1.931 2.563 ( 4.221 0.000 -3.064) 5.216 2.616 ( 5.637 0.000 5.072) 7.582 2.680 ( 3.676 0.000 -6.949) 7.862 2.785 ( -2.248 0.000 -4.247) 4.805 2.805 ( 3.193 0.000 2.317) 3.945 2.872 ( -0.540 0.000 4.450) 4.482 2.941 ( 1.143 0.000 -1.387) 1.797 2.999 ( -3.995 0.000 3.637) 5.403 3.016 ( -1.425 0.000 0.669) 1.574 3.072 ( 0.099 0.000 0.723) 0.730 3.094 ( 1.295 0.000 -0.411) 1.358 3.204 ( 1.966 0.000 4.599) 5.001 3.213 ( -2.684 0.000 -3.586) 4.479 3.277 ( -0.545 0.000 -0.858) 1.017 3.303 ( 0.164 0.000 -2.728) 2.733 3.428 ( -2.588 0.000 -0.607) 2.658 3.434 ( -1.063 0.000 0.120) 1.070 3.779 ( 1.409 0.000 1.801) 2.287 3.795 ( 0.762 0.000 -2.083) 2.218 4.054 ( -0.668 0.000 2.082) 2.186 4.085 ( 1.633 0.000 0.001) 1.633 4.288 ( -0.605 0.000 1.353) 1.482 4.295 ( -1.562 0.000 -0.645) 1.690 4.609 ( -2.435 0.000 4.362) 4.996 4.719 ( 3.236 0.000 -5.283) 6.195 4.825 ( -2.459 0.000 0.207) 2.468 4.849 ( 0.880 0.000 1.196) 1.485 5.041 ( -0.744 0.000 4.993) 5.048 5.068 ( -0.711 0.000 -0.762) 1.042 5.211 ( -0.147 0.000 0.680) 0.696 5.298 ( 3.018 0.000 -7.426) 8.015 5.457 ( -0.543 0.000 0.047) 0.545 5.489 ( 1.986 0.000 -1.435) 2.450 5.774 ( 1.546 0.000 3.234) 3.585 5.796 ( 1.170 0.000 -0.660) 1.343 5.825 ( -8.646 0.000 -4.480) 9.738 5.874 ( -1.851 0.000 -0.510) 1.920 5.977 ( 2.824 0.000 -1.179) 3.061 5.983 ( 7.250 0.000 2.944) 7.824 6.329 ( -5.077 0.000 1.441) 5.277 6.348 ( -2.628 0.000 4.986) 5.636 6.503 ( -3.046 0.000 2.287) 3.809 6.563 ( -11.531 0.000 0.122) 11.532 6.618 ( 4.842 0.000 -1.778) 5.158 6.791 ( -1.420 0.000 1.414) 2.004 6.830 ( 1.987 0.000 -1.985) 2.808 6.878 ( 9.061 0.000 -7.462) 11.738 6.944 ( 0.586 0.000 1.346) 1.468 7.001 ( 3.501 0.000 -0.162) 3.505 7.238 ( -4.623 0.000 4.262) 6.288 7.327 ( -0.794 0.000 7.082) 7.126 7.366 ( 1.241 0.000 -6.836) 6.948 7.446 ( 2.605 0.000 -7.489) 7.929 7.576 ( -2.730 0.000 10.508) 10.857 7.731 ( 2.983 0.000 -6.108) 6.798 8.049 ( 1.475 0.000 7.705) 7.845 8.166 ( 2.666 0.000 -9.068) 9.452 8.398 ( -6.177 0.000 -5.620) 8.351 8.409 ( 4.364 0.000 7.720) 8.868 8.997 ( -6.056 0.000 -0.741) 6.102 9.071 ( 3.719 0.000 1.452) 3.992 14.751 ( -1.477 0.000 2.829) 3.191 14.822 ( -0.051 0.000 -6.266) 6.266 15.110 ( -0.651 0.000 0.235) 0.692 15.143 ( 1.482 0.000 -2.028) 2.512 15.281 ( 0.122 0.000 1.066) 1.073 15.286 ( -0.729 0.000 -0.952) 1.199 15.625 ( -3.505 0.000 0.796) 3.594 15.694 ( 4.024 0.000 1.749) 4.387 15.946 ( -3.924 0.000 6.635) 7.709 16.105 ( 3.561 0.000 -6.973) 7.830 16.397 ( 1.334 0.000 4.466) 4.661 16.414 ( -1.453 0.000 -2.473) 2.869 16.852 ( -0.198 0.000 0.280) 0.343 16.866 ( 0.686 0.000 -0.273) 0.738 16.909 ( 0.265 0.000 1.787) 1.806 16.922 ( -0.323 0.000 -0.925) 0.980 ======================= Grid point 74 (37/52) ======================= q-point: (-0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( -5.815 0.000 16.127) 17.143 0.653 ( -10.634 0.000 13.809) 17.429 0.994 ( -2.075 0.000 -5.277) 5.670 1.032 ( 4.408 0.000 2.948) 5.303 1.078 ( -1.385 0.000 0.054) 1.386 1.175 ( -3.244 0.000 -12.074) 12.502 1.192 ( -9.666 0.000 20.507) 22.671 1.352 ( 1.960 0.000 1.567) 2.510 1.393 ( 5.475 0.000 -0.661) 5.515 1.494 ( -1.937 0.000 0.745) 2.075 1.551 ( -1.121 0.000 2.428) 2.674 1.587 ( -1.929 0.000 3.930) 4.378 1.637 ( 4.725 0.000 -5.912) 7.568 1.677 ( 0.337 0.000 -3.121) 3.139 1.817 ( 1.171 0.000 2.000) 2.318 1.853 ( 3.414 0.000 -1.677) 3.804 1.910 ( -5.217 0.000 -2.450) 5.764 1.957 ( -1.429 0.000 4.439) 4.663 2.052 ( 0.366 0.000 0.242) 0.439 2.054 ( 2.046 0.000 0.198) 2.056 2.102 ( 5.889 0.000 0.383) 5.902 2.119 ( 0.493 0.000 0.736) 0.886 2.240 ( -3.525 0.000 -8.823) 9.501 2.282 ( 1.863 0.000 -0.514) 1.932 2.305 ( 2.698 0.000 -0.436) 2.732 2.332 ( 1.324 0.000 -4.417) 4.612 2.423 ( 0.854 0.000 -0.147) 0.866 2.434 ( 1.363 0.000 -2.646) 2.977 2.465 ( -0.441 0.000 1.490) 1.554 2.491 ( -2.109 0.000 1.133) 2.394 2.579 ( 2.081 0.000 -1.785) 2.741 2.601 ( 4.514 0.000 -5.670) 7.247 2.614 ( -1.436 0.000 0.013) 1.436 2.698 ( 0.196 0.000 0.131) 0.236 2.817 ( 2.360 0.000 0.371) 2.389 2.834 ( -2.363 0.000 0.531) 2.422 2.867 ( -6.398 0.000 0.802) 6.448 2.963 ( 1.506 0.000 2.222) 2.684 2.964 ( 1.072 0.000 4.317) 4.448 3.022 ( 1.102 0.000 -3.066) 3.258 3.071 ( 0.160 0.000 2.437) 2.442 3.138 ( 3.203 0.000 1.323) 3.466 3.198 ( 1.885 0.000 -2.521) 3.148 3.248 ( 0.588 0.000 -2.781) 2.843 3.253 ( -0.555 0.000 3.881) 3.921 3.280 ( 0.019 0.000 -0.859) 0.859 3.342 ( -5.595 0.000 -1.621) 5.825 3.406 ( -2.360 0.000 0.770) 2.483 3.804 ( 0.560 0.000 0.972) 1.122 3.814 ( 2.551 0.000 -1.614) 3.019 4.064 ( -0.936 0.000 3.068) 3.207 4.098 ( -0.690 0.000 -0.572) 0.897 4.259 ( -1.077 0.000 0.056) 1.079 4.339 ( 4.247 0.000 1.627) 4.548 4.555 ( -6.311 0.000 4.584) 7.800 4.739 ( 3.288 0.000 -6.557) 7.335 4.805 ( -0.262 0.000 1.786) 1.805 4.870 ( 0.068 0.000 1.667) 1.669 5.046 ( -2.479 0.000 2.949) 3.852 5.053 ( -0.088 0.000 -1.098) 1.101 5.200 ( -1.368 0.000 0.824) 1.597 5.288 ( 1.752 0.000 -7.281) 7.488 5.456 ( 0.216 0.000 0.903) 0.928 5.554 ( 6.247 0.000 -0.155) 6.248 5.645 ( -5.305 0.000 -5.136) 7.384 5.800 ( -2.241 0.000 0.563) 2.310 5.853 ( 3.404 0.000 1.757) 3.831 5.856 ( 2.228 0.000 2.226) 3.149 6.025 ( 2.429 0.000 0.164) 2.435 6.172 ( 7.790 0.000 2.909) 8.315 6.216 ( -7.606 0.000 2.284) 7.942 6.262 ( -10.191 0.000 5.125) 11.407 6.406 ( -3.962 0.000 -5.197) 6.535 6.488 ( -0.669 0.000 0.649) 0.932 6.678 ( 2.234 0.000 -0.493) 2.288 6.723 ( -5.090 0.000 1.707) 5.369 6.791 ( -1.184 0.000 -4.679) 4.827 6.846 ( -2.150 0.000 -3.470) 4.082 7.069 ( 3.159 0.000 1.152) 3.362 7.124 ( 9.487 0.000 -0.196) 9.489 7.212 ( -1.510 0.000 6.072) 6.257 7.316 ( 0.528 0.000 -7.678) 7.696 7.355 ( -1.689 0.000 6.458) 6.675 7.444 ( 3.109 0.000 -7.046) 7.701 7.609 ( -2.497 0.000 11.315) 11.588 7.741 ( 2.645 0.000 -7.607) 8.053 7.910 ( -15.819 0.000 -13.242) 20.630 8.024 ( -3.134 0.000 -9.814) 10.302 8.352 ( 0.141 0.000 9.100) 9.101 8.616 ( 6.217 0.000 -0.827) 6.272 9.007 ( 6.955 0.000 8.005) 10.604 9.145 ( 1.915 0.000 3.189) 3.720 14.735 ( -2.045 0.000 2.208) 3.009 14.761 ( -1.828 0.000 -2.839) 3.377 15.111 ( 0.275 0.000 0.913) 0.954 15.156 ( 1.108 0.000 -1.496) 1.861 15.296 ( 1.285 0.000 1.921) 2.311 15.322 ( 2.165 0.000 4.169) 4.698 15.558 ( -3.530 0.000 -0.881) 3.639 15.747 ( 1.330 0.000 -5.168) 5.337 15.902 ( -4.758 0.000 6.677) 8.198 16.097 ( 1.515 0.000 -7.496) 7.647 16.421 ( 3.534 0.000 -0.323) 3.549 16.449 ( 0.358 0.000 4.014) 4.030 16.858 ( 0.634 0.000 0.174) 0.657 16.876 ( 0.530 0.000 -0.214) 0.571 16.907 ( -0.466 0.000 -0.768) 0.899 16.919 ( -0.204 0.000 0.072) 0.216 ======================= Grid point 75 (38/52) ======================= q-point: ( 0.00 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 2.301 9.279 12.923) 16.074 0.841 ( 2.636 7.604 15.525) 17.487 0.980 ( -1.016 5.466 -11.579) 12.845 1.059 ( 0.991 0.133 3.127) 3.282 1.119 ( -1.482 4.411 -9.311) 10.409 1.180 ( -2.164 1.070 -6.411) 6.850 1.352 ( -2.206 6.636 8.870) 11.295 1.397 ( 0.758 2.931 3.590) 4.696 1.443 ( 0.965 -0.535 5.875) 5.978 1.518 ( 0.501 3.101 3.839) 4.960 1.583 ( -1.750 0.885 0.140) 1.966 1.612 ( -2.672 5.541 0.913) 6.219 1.648 ( 0.220 1.577 -1.371) 2.101 1.701 ( 2.416 -1.747 -4.262) 5.201 1.762 ( 3.045 2.571 -1.345) 4.206 1.861 ( 0.793 0.811 -5.401) 5.519 1.901 ( -6.788 -1.225 2.804) 7.446 1.930 ( 6.208 -1.878 0.149) 6.487 2.037 ( 1.137 -0.672 -0.199) 1.336 2.060 ( -0.472 -0.461 -2.096) 2.197 2.093 ( -1.570 2.242 3.325) 4.307 2.159 ( -0.479 0.962 -2.423) 2.650 2.243 ( 2.494 -0.135 -3.357) 4.184 2.255 ( 0.147 -3.356 -2.617) 4.258 2.319 ( -4.338 -1.486 1.469) 4.815 2.328 ( 2.341 0.937 -1.735) 3.061 2.383 ( -2.347 1.748 1.969) 3.527 2.456 ( 4.293 -0.603 -3.489) 5.565 2.489 ( -0.721 1.867 2.856) 3.488 2.544 ( -2.193 1.300 -2.016) 3.250 2.582 ( 2.578 -2.758 2.585) 4.576 2.590 ( -1.550 1.051 2.269) 2.942 2.649 ( -2.015 -0.929 -2.427) 3.288 2.669 ( 2.624 -1.100 -4.301) 5.157 2.774 ( -3.091 1.168 1.228) 3.525 2.796 ( 2.035 0.735 -0.738) 2.286 2.830 ( 2.356 -3.814 3.224) 5.522 2.900 ( -2.295 -3.503 -2.971) 5.135 2.938 ( 0.133 -2.691 3.636) 4.525 3.005 ( -0.740 -3.236 -2.577) 4.202 3.097 ( 1.659 -3.669 2.720) 4.859 3.136 ( -0.929 -0.888 -0.695) 1.461 3.180 ( -0.528 0.951 0.152) 1.098 3.212 ( 1.036 -1.512 -0.927) 2.054 3.215 ( 0.027 -2.698 1.273) 2.983 3.241 ( -1.306 -0.991 -1.737) 2.389 3.413 ( -1.230 3.970 1.721) 4.498 3.446 ( 2.513 4.240 -1.399) 5.123 3.708 ( 0.897 -7.743 2.660) 8.236 3.756 ( -0.730 -6.814 -2.151) 7.183 4.102 ( -2.392 2.015 2.095) 3.765 4.136 ( 1.703 3.478 -0.968) 3.992 4.322 ( 1.292 3.614 1.256) 4.038 4.356 ( -2.115 2.175 -2.154) 3.721 4.559 ( -0.101 0.024 7.125) 7.125 4.697 ( 1.144 -2.415 -6.419) 6.953 4.815 ( -0.119 -3.841 2.785) 4.746 4.841 ( 0.711 -5.808 0.910) 5.922 4.973 ( -1.643 0.867 2.174) 2.859 5.040 ( 0.542 0.597 -3.825) 3.909 5.126 ( -1.086 -3.794 0.913) 4.050 5.178 ( 0.828 -5.238 -3.802) 6.525 5.527 ( 0.464 1.934 2.519) 3.210 5.573 ( -3.562 0.819 -1.598) 3.989 5.690 ( -2.858 -2.461 0.121) 3.774 5.709 ( 5.600 -1.214 -1.100) 5.835 5.837 ( -0.652 -3.927 3.321) 5.184 5.884 ( 0.520 -1.858 -1.046) 2.195 6.028 ( 2.201 -3.751 4.106) 5.981 6.096 ( -2.426 -2.148 -0.818) 3.342 6.202 ( 4.140 3.131 -0.272) 5.198 6.216 ( -3.497 1.154 -2.565) 4.488 6.393 ( 1.507 -2.643 3.444) 4.596 6.465 ( -0.976 -1.411 -3.341) 3.756 6.608 ( 1.176 -5.447 2.438) 6.083 6.645 ( -0.611 -1.120 -1.004) 1.623 6.734 ( 1.199 -1.301 1.127) 2.098 6.788 ( -2.538 -0.534 -3.389) 4.268 7.025 ( 1.726 -6.848 1.905) 7.315 7.059 ( -1.792 -6.087 -1.278) 6.473 7.281 ( 0.609 3.159 3.224) 4.555 7.366 ( -3.821 5.502 -5.805) 8.864 7.465 ( -0.589 2.973 4.353) 5.304 7.469 ( 5.354 0.690 5.564) 7.752 7.703 ( -2.534 11.869 2.042) 12.307 7.806 ( -4.338 11.445 -6.127) 13.687 7.915 ( -0.931 12.100 -1.010) 12.178 7.975 ( -1.529 7.205 -6.949) 10.126 8.403 ( 1.991 -4.062 9.357) 10.393 8.571 ( 0.383 -4.697 -7.642) 8.978 9.087 ( 3.774 -6.908 4.765) 9.202 9.142 ( 0.467 -4.898 -1.421) 5.121 14.758 ( -2.791 2.621 0.662) 3.886 14.787 ( 4.470 3.169 -2.156) 5.889 15.149 ( 1.128 1.905 0.019) 2.214 15.167 ( -0.132 0.818 -1.627) 1.826 15.344 ( 1.739 -0.478 3.057) 3.549 15.379 ( 0.834 -0.812 0.951) 1.503 15.490 ( 0.185 -2.043 4.927) 5.337 15.627 ( -4.025 -2.201 -7.688) 8.952 15.872 ( -1.027 -3.494 4.612) 5.877 15.976 ( -1.039 -6.613 -5.770) 8.837 16.443 ( -0.530 -1.042 2.916) 3.142 16.475 ( 1.850 -1.159 -0.065) 2.184 16.873 ( 0.229 0.363 0.992) 1.081 16.901 ( -0.599 0.795 -1.549) 1.842 16.907 ( 0.168 1.068 0.494) 1.188 16.917 ( 0.052 1.355 -0.281) 1.385 ======================= Grid point 76 (39/52) ======================= q-point: ( 0.20 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 5.593 9.098 5.241) 11.896 0.925 ( 4.574 4.366 -6.797) 9.283 0.987 ( 1.434 3.764 -1.964) 4.481 1.004 ( 0.922 6.311 3.385) 7.221 1.085 ( -2.549 -1.094 -3.595) 4.541 1.122 ( -2.266 2.330 2.330) 4.000 1.323 ( -1.565 -0.626 3.792) 4.150 1.419 ( -0.522 4.176 -1.998) 4.658 1.521 ( 0.185 0.810 1.731) 1.920 1.533 ( -4.032 -2.086 3.243) 5.579 1.564 ( 0.078 2.447 -1.123) 2.693 1.580 ( -0.437 2.593 4.832) 5.501 1.668 ( 3.566 2.747 -2.914) 5.362 1.735 ( 2.905 0.621 -3.361) 4.486 1.780 ( -1.457 0.678 0.118) 1.611 1.824 ( 0.987 0.570 -0.984) 1.506 1.875 ( 2.282 -0.170 -0.265) 2.304 1.992 ( -1.199 -1.737 -1.530) 2.607 2.037 ( 1.859 0.645 0.349) 1.998 2.088 ( 2.033 0.495 3.256) 3.870 2.109 ( 2.213 2.190 0.008) 3.113 2.136 ( -0.889 3.250 -1.977) 3.907 2.190 ( -5.191 2.372 -0.882) 5.775 2.245 ( 0.498 -1.069 -3.978) 4.149 2.258 ( -2.651 -0.195 3.245) 4.195 2.329 ( -1.180 2.198 -0.177) 2.501 2.363 ( -0.214 -0.302 0.726) 0.815 2.452 ( -0.652 -1.517 -0.271) 1.673 2.478 ( -2.732 0.992 -0.155) 2.911 2.498 ( -0.123 1.659 -0.098) 1.666 2.573 ( -1.120 -0.560 -1.700) 2.111 2.632 ( 0.247 1.750 -1.508) 2.323 2.653 ( -0.481 0.039 -2.605) 2.649 2.660 ( 1.840 -1.183 3.015) 3.725 2.755 ( -3.629 -3.293 0.559) 4.932 2.799 ( 0.387 -2.630 0.545) 2.714 2.869 ( 1.632 -1.276 1.361) 2.479 2.908 ( 0.722 -3.327 1.960) 3.928 2.942 ( 1.736 -1.909 -0.742) 2.685 2.992 ( -0.373 -2.962 0.372) 3.008 3.120 ( -2.239 -0.267 1.129) 2.522 3.131 ( -0.551 0.266 -2.509) 2.582 3.147 ( -0.486 -1.465 0.949) 1.812 3.192 ( 0.390 -1.296 -1.907) 2.339 3.246 ( 4.389 -2.300 2.421) 5.515 3.290 ( 3.379 -2.936 -1.356) 4.677 3.358 ( -3.339 4.539 0.369) 5.647 3.493 ( 1.799 2.872 -1.855) 3.863 3.700 ( -1.912 -7.379 -0.456) 7.636 3.733 ( -1.278 -6.286 0.601) 6.442 4.087 ( -0.930 0.823 2.606) 2.887 4.159 ( 0.173 3.172 -1.170) 3.385 4.305 ( -0.774 3.421 -0.209) 3.514 4.345 ( 0.053 1.308 0.740) 1.504 4.593 ( -1.900 -1.529 4.516) 5.132 4.676 ( 2.033 -0.664 -5.592) 5.988 4.803 ( -2.285 -4.819 1.369) 5.506 4.837 ( -0.583 -5.398 -0.868) 5.498 4.988 ( 0.207 2.295 3.820) 4.461 5.061 ( 3.533 -1.565 -2.872) 4.814 5.120 ( -0.837 -3.943 2.214) 4.600 5.170 ( 0.857 -5.169 -2.613) 5.855 5.506 ( -2.215 1.390 1.236) 2.892 5.579 ( 2.008 1.552 3.563) 4.375 5.631 ( -2.423 1.694 -1.741) 3.431 5.770 ( -0.606 -3.540 0.592) 3.640 5.837 ( 2.642 -5.887 -2.193) 6.815 5.857 ( -0.879 0.565 -1.143) 1.549 6.052 ( -0.955 -1.292 -3.757) 4.086 6.152 ( 1.613 -1.741 1.358) 2.734 6.192 ( 4.104 -0.411 2.652) 4.903 6.336 ( 7.008 -0.984 0.046) 7.077 6.413 ( -0.040 0.344 -1.600) 1.637 6.435 ( 2.658 -4.268 -0.061) 5.029 6.633 ( 0.018 -3.272 -1.026) 3.429 6.672 ( 3.287 -1.362 1.464) 3.847 6.725 ( -1.653 -2.541 -2.646) 4.024 6.780 ( 1.542 0.629 3.281) 3.680 6.973 ( -3.738 -4.827 -1.008) 6.188 7.107 ( 2.125 -7.240 2.697) 8.013 7.231 ( -4.030 5.664 -1.526) 7.117 7.304 ( -5.580 4.016 3.627) 7.773 7.449 ( 1.280 4.624 -1.727) 5.099 7.536 ( -2.300 2.204 -3.822) 4.976 7.634 ( -0.259 6.285 9.085) 11.050 7.825 ( 0.031 10.391 2.140) 10.609 7.876 ( -1.698 5.592 -0.522) 5.867 7.994 ( 4.585 13.052 3.470) 14.263 8.442 ( -1.716 -6.322 -2.354) 6.961 8.557 ( 3.061 -2.178 -1.304) 3.977 9.069 ( -3.233 -3.508 -4.023) 6.240 9.151 ( -0.116 -6.058 -1.954) 6.366 14.727 ( -0.800 0.762 0.549) 1.233 14.840 ( 3.056 2.720 -3.870) 5.632 15.143 ( -0.325 0.234 -1.727) 1.772 15.162 ( -0.057 1.829 -0.607) 1.928 15.345 ( -1.664 -0.429 -2.546) 3.072 15.385 ( 0.028 -0.039 -0.836) 0.837 15.532 ( -0.783 -2.585 -1.682) 3.182 15.581 ( 1.981 -2.086 7.212) 7.764 15.872 ( -1.277 -5.406 3.950) 6.816 15.991 ( 4.129 -3.918 0.037) 5.692 16.379 ( -4.787 -1.304 -0.422) 4.979 16.513 ( 0.702 -0.364 -1.047) 1.312 16.868 ( -0.784 0.436 0.018) 0.898 16.889 ( -1.131 0.804 -0.130) 1.393 16.897 ( 0.385 1.172 0.253) 1.259 16.938 ( 1.206 1.670 0.013) 2.060 ======================= Grid point 77 (40/52) ======================= q-point: ( 0.40 0.14 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( -3.133 4.407 -2.272) 5.865 0.940 ( -0.331 2.658 -5.472) 6.092 1.001 ( -5.845 4.712 3.329) 8.213 1.027 ( 6.858 1.473 -6.367) 9.473 1.112 ( 4.662 7.530 5.709) 10.537 1.177 ( 4.739 4.032 7.932) 10.081 1.366 ( 1.752 0.365 0.897) 2.002 1.377 ( -2.744 1.594 -0.851) 3.286 1.446 ( -3.585 4.712 -0.498) 5.942 1.507 ( -0.545 -1.333 1.480) 2.065 1.553 ( -3.444 -1.144 1.816) 4.059 1.574 ( -2.089 2.216 -2.335) 3.837 1.651 ( -1.983 -3.913 -2.878) 5.246 1.686 ( -0.152 1.238 -7.509) 7.612 1.823 ( 3.021 1.952 -0.332) 3.612 1.850 ( 3.519 0.387 -1.762) 3.954 1.959 ( 0.785 2.759 1.307) 3.152 1.982 ( 0.070 -0.423 3.368) 3.395 2.011 ( -2.728 1.226 -0.363) 3.013 2.047 ( -6.206 5.957 1.758) 8.780 2.103 ( -0.273 3.582 -2.120) 4.171 2.146 ( 0.443 -0.606 -0.234) 0.787 2.200 ( 4.883 -0.202 -0.284) 4.895 2.247 ( 0.704 -0.090 0.538) 0.890 2.296 ( 3.046 1.291 2.540) 4.171 2.317 ( 0.433 0.396 2.545) 2.611 2.364 ( -0.204 -0.954 2.010) 2.235 2.453 ( 0.763 -1.641 -2.763) 3.303 2.482 ( -0.217 0.274 0.896) 0.962 2.486 ( 3.236 -0.048 -0.483) 3.273 2.523 ( -3.271 1.236 1.604) 3.848 2.605 ( 0.099 1.284 -2.996) 3.261 2.618 ( -2.827 0.061 -3.905) 4.821 2.658 ( -3.314 -2.115 -1.577) 4.236 2.729 ( 2.553 1.243 4.541) 5.355 2.836 ( 0.357 -4.453 1.936) 4.869 2.871 ( -0.859 -2.677 0.746) 2.909 2.911 ( -1.038 -1.134 -0.016) 1.538 2.967 ( -1.055 -0.301 1.224) 1.644 3.004 ( 2.684 -3.607 -1.299) 4.680 3.075 ( -2.073 -0.606 1.021) 2.389 3.103 ( -0.732 0.771 -1.904) 2.180 3.146 ( -0.542 -0.420 2.200) 2.304 3.248 ( 3.161 -1.143 -1.069) 3.527 3.283 ( 1.544 -2.213 -4.352) 5.121 3.316 ( -1.592 3.044 0.579) 3.484 3.366 ( 4.252 -2.844 1.434) 5.313 3.472 ( -2.414 -0.083 -1.948) 3.103 3.685 ( 0.134 -5.870 0.659) 5.908 3.707 ( -1.269 -6.345 0.546) 6.493 4.081 ( -1.528 1.037 1.917) 2.662 4.128 ( -1.746 2.899 -1.108) 3.561 4.317 ( 2.160 2.142 -0.269) 3.054 4.353 ( -0.634 2.573 0.374) 2.676 4.579 ( -1.571 -2.657 3.535) 4.693 4.673 ( 0.932 -2.556 -4.177) 4.984 4.783 ( -1.091 -3.642 1.901) 4.251 4.825 ( 0.180 -6.087 -1.540) 6.282 5.007 ( -1.429 2.248 4.224) 4.994 5.090 ( 2.090 -1.512 -3.803) 4.595 5.129 ( 0.204 -2.923 2.001) 3.548 5.170 ( 0.812 -6.968 -1.865) 7.259 5.500 ( -0.417 2.753 2.442) 3.704 5.583 ( -0.222 3.121 -3.533) 4.720 5.670 ( 3.261 -0.158 6.311) 7.106 5.753 ( -0.812 -2.276 1.472) 2.830 5.859 ( 2.178 1.389 -1.616) 3.047 5.877 ( 3.472 -4.947 -4.429) 7.493 5.979 ( -3.577 -1.827 -3.339) 5.223 6.058 ( -7.011 -0.081 -4.379) 8.267 6.313 ( 1.500 -0.892 5.429) 5.703 6.398 ( 2.241 -1.726 1.005) 3.002 6.450 ( 5.261 -3.859 -1.884) 6.791 6.565 ( -6.218 -0.398 1.765) 6.476 6.576 ( 6.676 -3.146 1.063) 7.456 6.693 ( -0.044 -5.889 -3.245) 6.724 6.749 ( 4.467 0.576 -0.036) 4.505 6.815 ( -1.156 2.967 0.466) 3.218 6.932 ( 1.512 -2.255 0.453) 2.752 7.052 ( -7.847 -1.506 0.864) 8.037 7.208 ( -2.284 -4.177 4.673) 6.670 7.293 ( 5.097 4.592 0.143) 6.862 7.453 ( -3.279 5.084 -1.284) 6.184 7.512 ( 4.370 1.955 -0.477) 4.811 7.662 ( -1.492 10.277 1.547) 10.500 7.821 ( -2.643 4.576 -3.382) 6.274 7.887 ( 2.446 1.270 11.215) 11.549 8.104 ( 2.226 5.545 3.905) 7.138 8.391 ( 0.369 -1.135 -2.588) 2.850 8.587 ( -0.603 1.052 -2.117) 2.440 8.997 ( 0.461 -3.191 -4.384) 5.442 9.086 ( -4.469 -4.062 -3.758) 7.113 14.738 ( 0.923 -0.299 1.369) 1.678 14.834 ( 0.039 -0.287 -4.700) 4.709 15.134 ( 0.652 0.269 -1.815) 1.947 15.143 ( -1.001 1.144 -1.175) 1.921 15.304 ( -0.793 0.641 -1.469) 1.789 15.347 ( -1.434 0.985 -3.342) 3.767 15.559 ( 0.856 -4.196 4.077) 5.913 15.621 ( -0.220 -3.562 1.700) 3.953 15.919 ( 1.314 -2.059 7.146) 7.552 16.072 ( 3.505 -0.113 -0.888) 3.617 16.314 ( -1.215 -3.102 1.572) 3.684 16.477 ( -2.684 -0.613 -3.517) 4.466 16.860 ( -0.164 0.160 0.033) 0.231 16.870 ( -0.535 0.935 -0.537) 1.203 16.909 ( 0.221 1.210 1.581) 2.003 16.951 ( 0.400 1.666 -0.713) 1.856 ======================= Grid point 78 (41/52) ======================= q-point: (-0.40 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( -10.214 6.724 6.763) 13.974 0.810 ( -12.785 2.833 7.285) 14.985 1.034 ( 7.081 7.060 -3.582) 10.621 1.116 ( 4.658 3.423 -6.489) 8.691 1.208 ( -2.943 4.003 -1.799) 5.284 1.247 ( 5.007 4.236 2.081) 6.881 1.324 ( -1.346 1.788 0.624) 2.323 1.358 ( -2.498 2.387 2.214) 4.103 1.429 ( -6.157 4.778 5.372) 9.465 1.497 ( -2.185 1.685 -0.956) 2.920 1.518 ( 3.364 2.221 0.816) 4.113 1.558 ( 2.501 -0.191 3.677) 4.451 1.615 ( 2.124 -0.049 -3.447) 4.049 1.692 ( 4.520 -5.016 -5.889) 8.960 1.811 ( -3.888 2.158 0.057) 4.447 1.860 ( -3.054 4.049 -2.300) 5.569 1.926 ( -1.470 2.097 2.413) 3.518 1.973 ( 0.716 1.427 1.814) 2.416 2.028 ( -2.019 -0.697 5.243) 5.662 2.061 ( 4.328 2.560 -0.079) 5.029 2.072 ( 0.168 1.567 -1.061) 1.899 2.130 ( 0.316 2.405 -3.510) 4.266 2.228 ( -0.929 -1.389 -1.141) 2.023 2.269 ( 1.653 0.399 -0.517) 1.777 2.340 ( -1.091 -1.183 1.258) 2.043 2.352 ( -0.898 -1.330 -0.351) 1.643 2.383 ( 2.236 -2.215 2.550) 4.051 2.424 ( -1.628 -2.126 -2.192) 3.460 2.484 ( -0.048 -0.032 0.323) 0.328 2.504 ( -1.861 0.818 -1.575) 2.571 2.557 ( 1.617 1.869 -2.147) 3.274 2.574 ( 4.529 0.938 -0.684) 4.675 2.590 ( 0.609 -1.171 0.550) 1.429 2.650 ( 4.208 -2.865 -3.030) 5.924 2.810 ( -0.048 -1.242 4.703) 4.865 2.826 ( -1.182 0.739 0.677) 1.550 2.859 ( 0.284 1.030 -3.231) 3.403 2.906 ( 2.835 -3.642 0.088) 4.616 2.942 ( -2.912 -1.247 2.099) 3.800 3.000 ( -3.337 -2.226 0.367) 4.028 3.076 ( 2.033 -0.921 -0.274) 2.249 3.114 ( 2.768 0.869 -2.220) 3.653 3.166 ( -0.564 -1.326 4.690) 4.907 3.205 ( -1.677 -0.451 -1.996) 2.646 3.274 ( -3.103 -1.008 -1.593) 3.631 3.317 ( 0.545 0.181 -0.075) 0.579 3.398 ( -3.312 -0.615 -1.507) 3.691 3.439 ( 2.482 -1.465 0.954) 3.036 3.683 ( -1.150 -6.404 0.806) 6.557 3.721 ( 2.398 -6.253 -0.645) 6.728 4.091 ( 0.995 3.017 2.460) 4.018 4.108 ( 0.961 2.056 -0.742) 2.388 4.307 ( -3.304 1.917 0.574) 3.863 4.358 ( 1.108 3.656 -0.102) 3.821 4.591 ( -1.039 -1.725 3.505) 4.042 4.663 ( 2.063 -4.753 -4.099) 6.607 4.778 ( -1.105 -4.450 2.299) 5.129 4.816 ( -0.133 -4.442 -1.066) 4.570 5.009 ( -1.379 2.317 3.546) 4.455 5.105 ( 2.841 -1.936 -4.307) 5.511 5.134 ( -1.139 -3.168 1.245) 3.589 5.173 ( 1.229 -6.933 -2.068) 7.338 5.509 ( -0.710 3.099 2.517) 4.055 5.575 ( 2.207 3.257 -3.703) 5.403 5.745 ( 0.268 -1.510 4.184) 4.456 5.770 ( 1.112 -1.823 0.009) 2.136 5.806 ( -6.065 -0.658 -2.716) 6.678 5.871 ( -2.757 -0.016 -3.821) 4.712 5.958 ( 0.485 -2.752 -0.321) 2.813 5.989 ( 6.622 -1.024 2.085) 7.018 6.336 ( -2.181 -3.713 4.734) 6.399 6.385 ( -6.822 3.397 -0.068) 7.621 6.437 ( -3.108 -5.185 -0.105) 6.046 6.555 ( 3.213 -0.631 2.330) 4.018 6.622 ( -5.319 1.288 -3.303) 6.392 6.663 ( 1.389 -4.638 0.817) 4.910 6.751 ( -2.248 -5.031 -1.845) 5.811 6.840 ( 4.189 -0.564 -1.120) 4.373 6.947 ( -2.611 -2.239 -0.663) 3.503 7.049 ( 8.768 1.542 1.169) 8.978 7.210 ( -2.604 -1.979 5.287) 6.217 7.337 ( 1.775 -3.213 -6.480) 7.447 7.412 ( -4.073 6.066 5.080) 8.899 7.535 ( 2.030 9.102 -5.539) 10.847 7.669 ( -2.930 6.922 4.177) 8.599 7.792 ( 5.045 4.036 -2.430) 6.903 8.009 ( 1.083 -1.188 6.216) 6.420 8.129 ( 4.241 -2.161 -7.150) 8.589 8.449 ( -0.066 4.658 6.237) 7.785 8.494 ( -2.210 4.757 -4.285) 6.773 8.958 ( -6.259 -3.753 -1.201) 7.396 9.037 ( 4.121 -3.538 0.770) 5.486 14.749 ( -1.558 0.025 1.304) 2.032 14.809 ( 1.391 -0.939 -3.386) 3.779 15.114 ( -0.776 0.532 -0.221) 0.967 15.150 ( 1.957 0.558 -1.678) 2.637 15.297 ( -0.141 1.108 1.055) 1.537 15.307 ( -0.705 1.511 -1.377) 2.163 15.558 ( -3.588 -5.379 3.633) 7.416 15.660 ( 4.048 -3.600 -1.573) 5.641 15.966 ( -2.903 1.840 5.212) 6.243 16.089 ( 2.829 -1.255 -5.658) 6.450 16.372 ( 1.908 -2.104 5.543) 6.229 16.383 ( -2.791 -2.608 -3.123) 4.934 16.856 ( -0.209 0.224 0.176) 0.354 16.869 ( 0.703 0.695 -0.307) 1.035 16.925 ( 0.057 1.072 1.704) 2.014 16.943 ( -0.229 1.506 -1.507) 2.143 ======================= Grid point 79 (42/52) ======================= q-point: (-0.20 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( -6.639 6.881 12.112) 15.431 0.721 ( -3.459 4.676 13.955) 15.118 1.054 ( -1.699 4.882 -2.054) 5.563 1.099 ( -2.615 5.961 -7.761) 10.130 1.176 ( 2.254 4.813 -0.102) 5.315 1.244 ( -0.765 6.256 -9.315) 11.247 1.326 ( -6.037 9.990 13.526) 17.866 1.372 ( 3.546 -0.414 1.931) 4.059 1.385 ( -0.058 1.249 -1.040) 1.626 1.476 ( -0.366 2.218 6.092) 6.493 1.596 ( 0.773 1.595 0.767) 1.931 1.626 ( 2.210 -1.274 0.656) 2.635 1.668 ( 5.814 2.893 -3.438) 7.348 1.699 ( -4.352 2.581 -1.258) 5.213 1.747 ( -1.958 -1.186 -2.767) 3.591 1.805 ( 4.089 -1.562 0.724) 4.436 1.933 ( -2.423 0.699 0.770) 2.637 1.979 ( -2.393 -0.507 -0.201) 2.454 2.007 ( 0.327 -1.518 2.622) 3.047 2.071 ( -0.918 0.326 0.926) 1.344 2.109 ( -1.255 1.267 0.556) 1.868 2.172 ( 3.939 1.835 0.026) 4.345 2.204 ( 1.369 -0.534 -2.155) 2.609 2.263 ( -0.105 -1.528 -2.579) 3.000 2.319 ( 0.755 -0.026 -5.116) 5.172 2.370 ( 1.842 1.337 -2.510) 3.388 2.377 ( -0.604 -3.811 3.500) 5.210 2.395 ( -0.031 0.569 -2.474) 2.538 2.468 ( 0.663 1.153 1.022) 1.678 2.523 ( 1.856 0.307 0.696) 2.006 2.576 ( 0.925 -0.103 -1.459) 1.731 2.607 ( -0.862 -0.284 0.906) 1.282 2.633 ( 4.177 1.616 -2.186) 4.984 2.722 ( 0.582 -0.800 0.400) 1.068 2.746 ( -0.363 -3.136 -2.513) 4.035 2.811 ( -1.444 -2.538 -1.148) 3.138 2.872 ( -5.450 0.124 1.582) 5.677 2.898 ( 0.442 -2.474 2.440) 3.503 2.935 ( -0.702 -4.103 -1.001) 4.281 3.001 ( 3.079 0.390 2.109) 3.753 3.092 ( -0.835 -3.816 -0.531) 3.942 3.142 ( 0.713 2.572 -0.198) 2.677 3.161 ( 1.052 -1.941 -1.126) 2.478 3.192 ( -1.074 -2.321 0.512) 2.608 3.234 ( -0.206 -2.002 0.625) 2.107 3.297 ( -2.585 -1.157 -0.823) 2.949 3.361 ( 1.439 4.580 -0.029) 4.800 3.465 ( -0.778 1.668 0.824) 2.017 3.675 ( 0.045 -8.270 1.601) 8.424 3.757 ( 1.911 -5.717 -1.186) 6.144 4.122 ( 0.417 2.355 -0.694) 2.491 4.126 ( -0.338 3.678 1.937) 4.171 4.294 ( 1.137 2.457 1.035) 2.899 4.360 ( 0.893 1.666 -0.652) 2.000 4.564 ( -4.285 0.599 4.024) 5.908 4.694 ( 3.531 -3.596 -4.106) 6.501 4.787 ( 0.062 -4.941 3.126) 5.847 4.815 ( 0.708 -4.207 0.356) 4.281 4.999 ( -2.099 1.298 2.167) 3.285 5.086 ( -1.555 1.516 -3.605) 4.209 5.136 ( 0.159 -5.651 -0.052) 5.653 5.183 ( 1.882 -6.619 -3.709) 7.817 5.512 ( -0.283 2.980 1.156) 3.209 5.612 ( 4.003 2.854 -1.799) 5.235 5.666 ( -4.224 0.580 -2.956) 5.188 5.759 ( -3.783 -3.543 -0.069) 5.184 5.789 ( 2.245 -0.953 1.841) 3.056 5.845 ( 1.800 -2.530 1.437) 3.421 5.984 ( 0.985 -4.231 2.094) 4.823 6.135 ( 4.507 -0.590 2.425) 5.152 6.226 ( -9.605 0.038 2.569) 9.943 6.309 ( -3.585 -1.107 2.547) 4.535 6.382 ( -3.146 -2.115 -2.742) 4.679 6.499 ( -1.673 -1.189 -3.442) 4.008 6.593 ( -1.032 -5.654 2.164) 6.142 6.673 ( -1.403 2.436 1.059) 3.004 6.723 ( 0.375 -4.977 -2.004) 5.378 6.848 ( -0.859 -0.647 -3.110) 3.291 6.960 ( 3.009 -4.939 0.580) 5.812 7.136 ( -6.109 -1.703 1.243) 6.462 7.210 ( 6.404 0.824 0.713) 6.496 7.347 ( 3.073 -1.781 0.417) 3.576 7.405 ( 0.396 -0.174 4.762) 4.782 7.499 ( -2.409 10.370 -6.582) 12.516 7.660 ( 0.730 9.416 3.860) 10.202 7.888 ( 4.475 7.520 -1.879) 8.950 7.973 ( -1.891 4.651 -9.716) 10.936 8.141 ( -4.331 7.640 -8.360) 12.125 8.320 ( -2.850 -1.061 4.395) 5.345 8.589 ( 2.438 -2.520 -0.023) 3.507 8.939 ( 3.136 -5.198 8.764) 10.662 9.114 ( 2.650 -3.661 1.650) 4.811 14.738 ( 1.097 0.960 -0.412) 1.514 14.802 ( -1.477 2.484 -0.327) 2.909 15.120 ( 1.374 0.801 0.256) 1.611 15.171 ( 1.094 1.102 -1.287) 2.017 15.299 ( 0.700 0.455 1.464) 1.685 15.328 ( 1.201 0.272 3.659) 3.860 15.511 ( -3.195 -3.789 1.446) 5.163 15.704 ( 1.957 -3.969 -4.586) 6.373 15.897 ( -4.639 -0.537 0.312) 4.681 16.066 ( -2.193 -2.683 -6.213) 7.114 16.360 ( 3.552 -3.318 1.108) 4.985 16.456 ( 0.845 -0.666 5.049) 5.162 16.860 ( 0.377 0.256 0.430) 0.626 16.885 ( 1.126 0.843 0.081) 1.408 16.923 ( -0.444 0.902 -1.494) 1.801 16.931 ( -0.738 1.128 0.520) 1.444 ======================= Grid point 80 (43/52) ======================= q-point: ( 0.00 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 3.819 4.424 10.476) 11.996 1.003 ( 4.160 9.633 8.498) 13.502 1.079 ( -1.499 0.478 -2.087) 2.614 1.128 ( -3.018 2.047 -4.918) 6.122 1.145 ( -1.038 3.041 -5.941) 6.754 1.189 ( -6.291 0.063 -7.607) 9.872 1.405 ( 0.091 -1.124 1.458) 1.843 1.440 ( -1.116 0.214 -2.116) 2.402 1.509 ( 0.204 5.517 5.073) 7.498 1.586 ( 2.741 2.037 -1.675) 3.804 1.617 ( -5.660 3.053 1.849) 6.691 1.685 ( 1.787 1.432 4.387) 4.949 1.702 ( 3.845 3.147 -5.248) 7.227 1.746 ( -2.619 4.380 0.428) 5.121 1.838 ( 3.251 0.355 -0.883) 3.388 1.856 ( -3.624 0.010 -1.429) 3.895 1.906 ( -1.523 0.393 -0.347) 1.611 1.937 ( 4.680 2.941 -0.052) 5.527 1.993 ( -0.476 -2.729 2.073) 3.460 2.049 ( 1.893 -0.056 -1.050) 2.166 2.144 ( -1.979 1.646 3.325) 4.205 2.168 ( -0.065 -0.029 2.306) 2.307 2.200 ( 1.400 2.659 -0.385) 3.030 2.276 ( -0.672 0.518 -0.725) 1.116 2.309 ( -2.119 1.382 1.658) 3.025 2.345 ( 1.164 0.723 1.399) 1.958 2.423 ( 1.486 -0.367 -0.454) 1.596 2.447 ( 1.686 -0.408 -0.811) 1.915 2.502 ( -0.525 0.347 -0.369) 0.729 2.539 ( -2.231 -0.800 -1.476) 2.792 2.543 ( 3.178 0.552 3.364) 4.661 2.601 ( 0.973 -1.106 0.709) 1.635 2.628 ( -2.161 0.056 -3.844) 4.410 2.641 ( -0.175 -1.453 -2.591) 2.976 2.759 ( 2.482 -3.509 1.784) 4.654 2.769 ( -2.200 -1.664 -0.287) 2.774 2.789 ( -0.348 -1.249 -0.610) 1.433 2.832 ( 1.922 -1.741 -3.427) 4.298 2.927 ( 0.500 1.321 1.320) 1.934 2.962 ( -1.982 0.403 -2.397) 3.136 3.054 ( -0.143 -0.642 5.403) 5.443 3.129 ( 0.546 -0.461 1.094) 1.306 3.135 ( 1.882 -3.241 0.371) 3.766 3.176 ( -0.521 -2.161 0.912) 2.403 3.186 ( -0.584 -0.405 -2.200) 2.312 3.218 ( -2.045 -1.410 -2.928) 3.840 3.476 ( -1.225 1.622 2.318) 3.083 3.513 ( 2.084 1.187 -1.282) 2.720 3.538 ( 1.847 -6.120 3.325) 7.206 3.598 ( -1.877 -6.771 -2.621) 7.499 4.134 ( -2.724 1.408 2.444) 3.922 4.197 ( 0.970 1.908 -3.089) 3.758 4.397 ( 1.437 0.630 0.926) 1.822 4.410 ( 0.413 3.038 -0.106) 3.068 4.541 ( -1.212 -2.189 3.067) 3.958 4.607 ( 0.675 -6.068 -3.135) 6.863 4.677 ( 0.137 -5.646 2.706) 6.262 4.711 ( -1.031 -4.473 -0.753) 4.652 4.963 ( 2.234 -3.358 0.909) 4.134 5.010 ( -2.309 -4.007 -3.727) 5.940 5.129 ( -1.275 5.476 3.655) 6.706 5.193 ( 1.927 6.027 -2.627) 6.851 5.538 ( 0.400 -0.822 1.861) 2.074 5.581 ( -2.448 0.059 -1.027) 2.656 5.616 ( -1.858 -3.934 -1.250) 4.526 5.646 ( 2.015 -4.034 -2.806) 5.311 5.753 ( -5.487 -4.220 4.439) 8.223 5.823 ( 5.444 -4.323 -2.110) 7.265 5.981 ( 4.348 -0.330 4.159) 6.026 6.057 ( -5.635 -1.264 -2.602) 6.334 6.172 ( 2.429 -5.078 1.549) 5.838 6.203 ( -0.806 -3.475 -1.656) 3.932 6.343 ( 1.758 -0.775 2.471) 3.130 6.402 ( 0.504 -1.301 -3.237) 3.525 6.544 ( 2.140 -4.089 1.946) 5.009 6.590 ( -3.133 -4.689 -2.852) 6.319 6.757 ( 3.362 4.657 3.717) 6.841 6.821 ( -4.533 4.292 -2.656) 6.784 6.987 ( 1.515 2.921 -0.263) 3.301 6.995 ( -1.610 0.523 -1.362) 2.173 7.307 ( -1.436 -1.304 5.958) 6.266 7.358 ( 2.793 -3.011 2.419) 4.766 7.554 ( 4.037 7.057 5.370) 9.743 7.641 ( -4.055 9.529 -3.131) 10.819 7.906 ( -6.473 6.116 -2.202) 9.174 7.973 ( 4.261 3.666 -6.402) 8.520 8.139 ( 2.352 5.527 2.216) 6.402 8.188 ( -5.358 10.205 -2.797) 11.861 8.339 ( 1.356 1.724 3.707) 4.307 8.441 ( 0.150 -5.917 -6.061) 8.472 8.920 ( 3.267 -8.202 6.365) 10.884 8.999 ( -0.197 -8.250 -2.147) 8.527 14.817 ( -2.524 2.845 1.686) 4.160 14.854 ( 3.634 2.528 -1.669) 4.731 15.191 ( -1.350 1.633 -0.182) 2.127 15.208 ( 2.947 3.583 -1.723) 4.949 15.326 ( 0.780 -1.194 3.564) 3.839 15.366 ( 1.115 -0.320 1.275) 1.724 15.438 ( 0.527 -2.761 4.848) 5.604 15.558 ( -2.478 -4.167 -6.490) 8.101 15.787 ( -1.480 -3.850 -0.874) 4.217 15.834 ( -2.856 -5.902 -5.266) 8.410 16.420 ( 1.166 -0.886 3.416) 3.716 16.448 ( 0.433 -1.272 0.794) 1.561 16.884 ( -0.090 0.614 1.893) 1.992 16.906 ( -1.396 0.118 1.142) 1.807 16.939 ( 1.080 1.358 -1.712) 2.437 16.946 ( 0.686 1.157 -1.246) 1.834 ======================= Grid point 81 (44/52) ======================= q-point: ( 0.20 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( -0.898 -0.027 -7.983) 8.033 1.059 ( 0.173 7.681 -6.298) 9.934 1.084 ( 5.302 4.527 6.019) 9.211 1.099 ( -0.178 2.706 2.013) 3.377 1.144 ( 2.919 0.335 1.487) 3.293 1.182 ( 5.004 5.467 11.295) 13.509 1.311 ( -6.632 -0.083 1.601) 6.823 1.445 ( -2.314 -1.388 -0.773) 2.807 1.495 ( -1.162 3.133 -1.159) 3.537 1.556 ( -1.848 2.091 3.962) 4.846 1.621 ( -0.785 2.010 -1.564) 2.665 1.686 ( -2.727 2.712 -1.608) 4.169 1.715 ( -0.807 -0.527 0.902) 1.320 1.736 ( 0.490 0.011 1.969) 2.029 1.772 ( -2.139 4.877 -2.770) 6.003 1.856 ( 1.112 2.316 -1.960) 3.231 1.929 ( 2.465 -3.255 0.780) 4.157 1.975 ( 1.646 1.197 0.200) 2.045 2.068 ( 4.437 -2.345 1.679) 5.292 2.075 ( 2.289 0.867 -4.312) 4.958 2.138 ( -1.288 1.256 2.414) 3.011 2.175 ( 0.423 1.565 0.002) 1.621 2.232 ( -2.259 1.711 -1.296) 3.116 2.259 ( 2.665 6.536 2.420) 7.462 2.300 ( 1.827 0.949 -0.165) 2.065 2.364 ( -0.252 -0.522 -0.557) 0.803 2.410 ( -2.197 2.099 -0.723) 3.124 2.416 ( -2.447 2.664 -4.262) 5.590 2.478 ( -0.635 -4.111 1.218) 4.335 2.495 ( -2.296 0.917 -0.630) 2.551 2.573 ( -0.774 -0.916 -0.787) 1.434 2.617 ( 2.491 0.477 -0.420) 2.571 2.647 ( 0.303 -1.008 -3.070) 3.245 2.665 ( 3.378 -0.235 1.700) 3.789 2.704 ( -3.036 -0.901 1.860) 3.673 2.731 ( -2.828 -2.149 -1.840) 4.001 2.813 ( 1.511 -4.709 1.707) 5.231 2.857 ( 1.704 -2.735 -0.949) 3.359 2.901 ( -2.721 0.100 -1.512) 3.114 2.974 ( 2.326 1.796 2.054) 3.585 3.076 ( -1.220 -2.032 3.666) 4.366 3.136 ( -2.961 -1.979 1.108) 3.730 3.147 ( 2.028 1.210 -3.581) 4.290 3.159 ( 1.436 -0.734 -3.026) 3.429 3.213 ( 3.198 -2.546 1.776) 4.457 3.223 ( 2.488 -1.641 1.090) 3.174 3.451 ( -2.536 3.092 1.514) 4.276 3.485 ( -3.259 -3.921 -2.216) 5.559 3.562 ( 0.500 -4.143 -1.678) 4.498 3.597 ( 0.978 -4.603 1.895) 5.073 4.098 ( -2.353 0.411 3.356) 4.120 4.226 ( 1.503 2.945 -0.689) 3.377 4.369 ( -2.351 1.325 -1.013) 2.882 4.392 ( -1.545 2.219 -0.627) 2.775 4.526 ( -2.301 -4.060 1.672) 4.957 4.579 ( -0.329 -7.948 -1.337) 8.067 4.709 ( -0.182 -4.043 1.108) 4.196 4.715 ( 0.435 -3.418 0.410) 3.470 4.942 ( -0.779 -6.396 -1.470) 6.609 5.005 ( 0.579 -2.327 1.313) 2.734 5.132 ( -0.555 5.840 2.326) 6.311 5.204 ( 1.514 6.030 -3.428) 7.099 5.540 ( -0.456 0.901 0.986) 1.412 5.596 ( 1.813 -1.714 1.165) 2.753 5.599 ( 0.278 -1.458 2.424) 2.842 5.677 ( -0.024 -5.213 0.434) 5.231 5.695 ( -0.488 -6.118 0.702) 6.178 5.867 ( 1.381 -0.565 -1.930) 2.440 5.982 ( -0.730 -5.920 -4.540) 7.496 6.102 ( 1.563 -0.110 1.830) 2.409 6.170 ( 4.169 -2.873 2.124) 5.490 6.264 ( 2.202 -7.776 -2.408) 8.433 6.345 ( -2.310 0.087 0.511) 2.367 6.414 ( 5.855 1.164 -2.123) 6.336 6.550 ( 0.752 -4.731 -0.567) 4.824 6.619 ( 2.813 -4.655 1.562) 5.658 6.744 ( -0.767 3.206 -1.450) 3.601 6.863 ( 2.976 8.161 4.265) 9.677 6.946 ( -0.721 0.052 -2.013) 2.138 7.034 ( 1.385 1.839 1.072) 2.540 7.260 ( -5.969 -0.846 1.989) 6.348 7.404 ( 1.372 -2.368 -2.591) 3.769 7.502 ( -6.103 6.942 -3.579) 9.912 7.653 ( -1.561 6.642 4.234) 8.029 7.773 ( -2.124 5.713 7.150) 9.395 7.975 ( -1.693 4.612 -2.070) 5.331 8.100 ( -3.480 11.272 -2.214) 12.003 8.236 ( -1.048 6.549 -1.617) 6.827 8.319 ( 4.181 -3.123 3.229) 6.137 8.484 ( 4.192 -2.159 -0.178) 4.719 8.952 ( -1.645 -7.734 -5.313) 9.526 8.989 ( 0.972 -8.275 0.694) 8.361 14.763 ( -2.916 2.536 0.601) 3.911 14.884 ( -0.036 1.038 -2.441) 2.653 15.160 ( -1.194 1.500 -0.649) 2.024 15.215 ( -0.164 2.992 -2.515) 3.912 15.340 ( -0.921 -0.210 -1.843) 2.071 15.378 ( 0.910 -0.667 0.201) 1.146 15.456 ( -2.826 -4.345 -0.211) 5.188 15.514 ( 0.922 -3.795 2.008) 4.391 15.770 ( 2.254 -3.100 3.326) 5.075 15.895 ( 6.491 -4.585 3.615) 8.731 16.368 ( -4.639 0.225 -1.245) 4.809 16.482 ( 0.366 -2.244 -0.684) 2.374 16.880 ( -1.236 0.636 0.985) 1.703 16.901 ( -0.611 0.404 1.777) 1.922 16.929 ( 0.428 1.489 -2.296) 2.770 16.967 ( 1.517 0.867 -1.047) 2.036 ======================= Grid point 82 (45/52) ======================= q-point: ( 0.40 0.29 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 2.202 3.673 -1.788) 4.641 1.049 ( 1.084 6.788 -3.376) 7.658 1.099 ( -0.656 4.788 1.669) 5.113 1.129 ( -2.185 6.802 -0.252) 7.149 1.228 ( 3.276 3.323 5.185) 6.976 1.283 ( 0.206 -4.283 4.208) 6.008 1.330 ( 1.894 7.142 3.560) 8.202 1.391 ( 1.035 -1.671 3.354) 3.887 1.509 ( 0.640 2.307 4.541) 5.134 1.540 ( -2.596 0.885 -6.578) 7.127 1.572 ( -0.713 1.676 2.279) 2.917 1.608 ( -2.910 0.220 -4.964) 5.758 1.660 ( -2.188 6.181 -1.996) 6.853 1.735 ( 0.052 1.404 -4.529) 4.742 1.790 ( 2.017 -1.981 5.465) 6.153 1.881 ( 2.054 3.621 -1.231) 4.342 1.968 ( -0.539 -1.308 5.419) 5.601 2.007 ( 0.501 0.797 1.030) 1.395 2.063 ( -1.088 1.415 -1.844) 2.566 2.117 ( -1.522 -0.624 -0.235) 1.662 2.150 ( 1.359 1.127 -0.453) 1.823 2.181 ( 1.242 0.044 -0.803) 1.480 2.206 ( 2.652 3.553 -1.555) 4.698 2.281 ( -2.566 1.845 0.356) 3.181 2.321 ( -1.206 1.419 -3.348) 3.831 2.329 ( -2.114 -0.547 1.582) 2.697 2.349 ( 0.346 0.606 -2.627) 2.718 2.397 ( 1.217 -1.258 -2.721) 3.235 2.468 ( -0.004 -1.810 1.200) 2.171 2.497 ( 0.133 -0.710 -1.017) 1.248 2.542 ( -1.241 -0.029 1.614) 2.036 2.584 ( -1.906 -0.837 -2.315) 3.114 2.619 ( -1.249 -0.285 -3.007) 3.268 2.645 ( -0.574 -0.005 -2.739) 2.799 2.733 ( 1.656 -3.126 1.945) 4.037 2.770 ( 2.809 1.491 5.640) 6.475 2.833 ( -2.302 -2.181 0.215) 3.178 2.850 ( -0.196 -1.429 0.253) 1.464 2.896 ( 3.166 -4.559 0.660) 5.590 2.997 ( -0.448 0.449 -1.126) 1.292 3.079 ( -2.273 0.082 2.181) 3.151 3.094 ( -0.092 -0.038 1.615) 1.618 3.150 ( 1.031 1.144 -2.006) 2.529 3.213 ( -0.525 -3.848 -3.760) 5.406 3.243 ( 5.447 0.310 0.100) 5.457 3.294 ( 2.441 -1.788 2.855) 4.161 3.407 ( -3.455 2.967 -0.085) 4.555 3.419 ( -1.727 -2.899 -1.850) 3.848 3.565 ( 0.637 -5.231 0.025) 5.270 3.595 ( -1.584 -3.335 0.122) 3.694 4.104 ( 0.279 0.889 3.652) 3.769 4.201 ( -2.565 3.793 -1.056) 4.699 4.349 ( 0.805 -0.507 -0.195) 0.971 4.381 ( -0.727 -0.635 0.063) 0.967 4.507 ( 0.349 -3.091 1.215) 3.340 4.573 ( -0.044 -6.319 -1.354) 6.462 4.682 ( -2.283 -5.399 1.332) 6.011 4.707 ( -0.660 -2.081 -1.098) 2.443 4.964 ( 1.615 -7.511 1.460) 7.820 5.011 ( -0.133 -3.439 0.132) 3.445 5.140 ( -0.480 6.260 1.750) 6.517 5.199 ( 0.741 5.658 -3.424) 6.655 5.548 ( -0.437 1.476 2.270) 2.743 5.593 ( -0.065 -1.479 -1.048) 1.814 5.666 ( -0.554 -6.505 2.819) 7.111 5.672 ( 1.888 -0.702 4.938) 5.333 5.738 ( 3.781 -6.175 -1.438) 7.382 5.887 ( 2.182 0.623 -1.075) 2.511 5.915 ( -2.656 -3.882 -4.862) 6.765 6.054 ( -3.744 1.058 -4.146) 5.686 6.207 ( -2.423 -5.976 0.885) 6.509 6.251 ( 0.751 -9.756 -4.004) 10.572 6.439 ( 6.865 1.531 7.121) 10.009 6.525 ( 4.185 -0.202 -1.515) 4.455 6.604 ( 2.898 0.183 2.067) 3.564 6.622 ( 0.573 -0.472 0.857) 1.134 6.791 ( 2.949 0.298 0.995) 3.126 6.891 ( 1.161 2.917 0.839) 3.250 6.919 ( -1.416 2.058 -6.345) 6.820 6.992 ( -8.054 -0.423 1.325) 8.174 7.183 ( -2.293 1.000 4.388) 5.051 7.366 ( -1.691 -1.290 -5.927) 6.297 7.465 ( 3.946 2.611 2.779) 5.487 7.638 ( -2.731 4.583 2.415) 5.856 7.847 ( 1.208 6.117 5.124) 8.071 7.925 ( -1.089 4.461 0.812) 4.663 8.020 ( -4.006 10.413 0.110) 11.157 8.140 ( -1.502 1.526 -6.566) 6.907 8.477 ( 4.631 6.221 5.541) 9.532 8.554 ( 2.714 -3.743 1.602) 4.894 8.888 ( -0.005 -7.092 -5.252) 8.825 8.958 ( -3.241 -7.359 -3.454) 8.752 14.744 ( 0.588 1.056 0.571) 1.337 14.826 ( -3.306 -0.372 -2.429) 4.120 15.146 ( 0.317 0.818 -1.312) 1.578 15.176 ( -1.453 1.647 -2.800) 3.558 15.317 ( -0.325 0.249 -0.514) 0.657 15.366 ( -0.270 0.910 -3.071) 3.214 15.441 ( -2.516 -6.297 5.903) 8.991 15.522 ( 1.662 -4.896 -2.625) 5.799 15.900 ( 5.795 0.473 7.373) 9.390 16.053 ( 5.259 -1.691 4.799) 7.318 16.274 ( -3.004 -0.488 -1.541) 3.411 16.435 ( -3.705 -3.073 -3.762) 6.110 16.868 ( -0.812 0.677 1.078) 1.510 16.897 ( -0.238 1.359 -0.355) 1.425 16.930 ( 0.403 0.620 0.166) 0.758 16.978 ( 0.653 0.583 -1.756) 1.962 ======================= Grid point 83 (46/52) ======================= q-point: (-0.40 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( -7.111 7.932 5.212) 11.860 0.952 ( -8.693 9.192 1.936) 12.799 1.165 ( 6.232 3.933 -3.940) 8.356 1.199 ( 8.365 4.675 -2.770) 9.975 1.262 ( -1.689 1.706 1.176) 2.673 1.319 ( 1.219 2.777 -0.949) 3.178 1.382 ( 0.249 -0.212 6.603) 6.611 1.407 ( -2.105 2.933 -3.316) 4.902 1.466 ( -2.611 0.514 -1.399) 3.007 1.518 ( 2.592 -0.838 1.298) 3.017 1.593 ( 2.156 3.557 4.490) 6.120 1.615 ( 1.329 3.360 -1.021) 3.755 1.636 ( 1.310 3.786 -2.781) 4.877 1.686 ( 0.643 3.020 -5.260) 6.099 1.860 ( -0.203 2.121 2.120) 3.006 1.889 ( 0.218 1.298 -2.681) 2.986 1.969 ( -2.407 0.493 4.864) 5.450 1.996 ( -2.541 1.126 3.115) 4.175 2.052 ( -4.504 0.831 -1.356) 4.777 2.067 ( 2.002 -0.709 1.204) 2.442 2.146 ( -0.453 4.257 0.536) 4.315 2.189 ( -1.375 -0.995 -2.041) 2.655 2.205 ( -2.852 2.097 -1.066) 3.697 2.255 ( 0.296 -2.264 3.624) 4.283 2.313 ( -0.181 -0.590 -0.737) 0.962 2.326 ( -0.119 -0.017 0.936) 0.944 2.333 ( 1.200 -2.289 0.058) 2.585 2.390 ( 2.178 -1.435 -3.518) 4.379 2.464 ( 0.240 -1.500 1.604) 2.210 2.491 ( -1.364 -2.363 0.457) 2.766 2.562 ( 1.592 -1.872 -0.868) 2.606 2.573 ( 1.833 -2.071 -1.879) 3.344 2.614 ( 1.113 2.139 -2.141) 3.224 2.618 ( 1.537 1.108 -0.728) 2.030 2.745 ( -2.649 -1.534 1.875) 3.589 2.810 ( 0.567 -3.502 1.346) 3.794 2.844 ( 0.042 -1.744 -1.697) 2.434 2.848 ( 0.445 -1.680 1.619) 2.376 2.951 ( 0.434 -1.298 -0.780) 1.575 2.964 ( 1.217 1.538 -2.655) 3.301 3.076 ( -0.949 0.411 2.665) 2.858 3.106 ( -0.032 0.493 1.585) 1.660 3.146 ( -0.828 -2.319 -0.816) 2.594 3.178 ( 1.801 -0.460 -2.430) 3.059 3.267 ( -6.065 0.871 -1.391) 6.283 3.317 ( -0.628 -0.374 0.851) 1.122 3.372 ( 1.164 -2.301 2.254) 3.425 3.416 ( 2.757 1.126 -1.430) 3.304 3.562 ( -1.712 -5.188 0.390) 5.477 3.594 ( 1.980 -4.359 0.330) 4.799 4.153 ( 0.056 2.212 -0.397) 2.248 4.166 ( 2.382 2.933 1.849) 4.207 4.332 ( -2.508 -0.073 0.813) 2.637 4.395 ( 2.051 -1.287 -0.950) 2.601 4.529 ( -0.362 -3.997 1.041) 4.147 4.553 ( -0.159 -4.258 -1.168) 4.419 4.683 ( 1.197 -3.323 1.021) 3.676 4.703 ( 1.432 -4.317 -0.670) 4.597 4.961 ( -2.534 -6.024 1.333) 6.670 5.034 ( 2.554 -5.341 -1.481) 6.102 5.135 ( -1.603 6.158 2.405) 6.803 5.187 ( 0.501 5.320 -2.673) 5.975 5.546 ( -1.363 0.203 1.954) 2.391 5.606 ( 2.676 0.346 -1.440) 3.058 5.676 ( -1.247 -5.427 3.161) 6.403 5.707 ( 0.145 -5.179 0.343) 5.192 5.789 ( -3.971 -3.116 -5.228) 7.267 5.811 ( 2.238 -3.239 1.738) 4.304 5.939 ( -3.474 2.744 -3.386) 5.573 5.991 ( 5.801 1.351 1.111) 6.059 6.175 ( -2.375 -8.518 2.614) 9.221 6.252 ( 2.010 -9.142 -2.683) 9.738 6.447 ( -8.477 1.341 4.255) 9.579 6.560 ( -1.015 -1.362 -2.221) 2.796 6.613 ( -0.642 2.318 1.699) 2.945 6.672 ( -4.801 1.139 -4.897) 6.952 6.788 ( 1.406 5.652 4.199) 7.179 6.847 ( -3.174 -5.412 -1.702) 6.500 6.880 ( 1.332 3.654 1.493) 4.166 7.014 ( 8.256 -4.094 -0.275) 9.220 7.205 ( -1.836 1.499 5.619) 6.098 7.296 ( -0.957 -0.739 -3.080) 3.309 7.518 ( -5.235 3.550 -1.464) 6.492 7.646 ( 8.122 -0.140 0.506) 8.139 7.847 ( -2.843 7.891 4.220) 9.389 7.937 ( 0.532 11.583 -3.444) 12.096 8.046 ( 5.802 2.741 4.934) 8.094 8.118 ( 3.725 2.888 -6.596) 8.107 8.543 ( -1.007 2.849 2.836) 4.144 8.562 ( -1.957 1.141 -1.908) 2.961 8.837 ( -5.846 -7.054 -1.337) 9.259 8.916 ( 3.865 -7.423 -0.116) 8.369 14.759 ( -1.039 0.873 -0.505) 1.448 14.795 ( 3.068 -0.183 0.162) 3.077 15.132 ( -0.835 0.982 -0.298) 1.323 15.162 ( 1.615 0.372 -1.269) 2.087 15.317 ( -0.341 0.677 1.643) 1.809 15.338 ( -0.684 1.348 -2.347) 2.792 15.433 ( -2.513 -5.435 5.284) 7.985 15.550 ( 3.692 -6.102 -4.027) 8.190 16.016 ( -2.493 2.595 0.661) 3.659 16.069 ( 1.533 -0.297 -1.689) 2.300 16.309 ( -3.677 -3.507 -2.576) 5.697 16.325 ( 2.784 -2.667 5.159) 6.441 16.865 ( -0.515 0.745 1.319) 1.600 16.896 ( 0.742 1.559 -0.838) 1.920 16.939 ( -0.245 0.069 1.263) 1.288 16.968 ( 0.120 0.614 -2.241) 2.326 ======================= Grid point 84 (47/52) ======================= q-point: (-0.20 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( -3.849 7.302 5.902) 10.148 0.902 ( -0.826 12.089 8.027) 14.535 1.163 ( -4.242 4.077 -6.036) 8.429 1.211 ( -0.440 2.094 -4.490) 4.974 1.219 ( -2.034 1.725 -3.536) 4.429 1.350 ( 2.367 -2.450 -2.437) 4.188 1.352 ( -4.485 0.838 -3.065) 5.496 1.416 ( 4.082 3.063 2.019) 5.488 1.507 ( 2.252 6.235 0.844) 6.683 1.532 ( -1.294 -0.232 -0.678) 1.479 1.604 ( 2.804 1.485 5.329) 6.202 1.639 ( 2.259 1.979 -2.924) 4.191 1.711 ( 4.101 1.758 2.106) 4.934 1.736 ( 2.180 2.937 -0.556) 3.700 1.803 ( -2.651 7.154 1.316) 7.742 1.863 ( 0.298 1.579 -5.788) 6.007 1.952 ( -3.546 -1.264 -1.178) 3.945 1.970 ( -2.964 1.781 2.418) 4.219 1.979 ( -1.278 -0.115 2.461) 2.776 2.082 ( -4.248 0.271 0.023) 4.257 2.127 ( 0.943 -0.887 4.146) 4.343 2.164 ( -1.080 -1.215 -0.354) 1.664 2.178 ( 1.280 1.169 0.268) 1.754 2.281 ( -1.073 -2.891 4.901) 5.790 2.319 ( 0.594 0.032 0.228) 0.637 2.322 ( -0.083 3.013 -0.129) 3.017 2.382 ( 2.856 0.158 -1.751) 3.354 2.421 ( 2.213 0.180 0.739) 2.340 2.471 ( 0.219 -1.179 1.956) 2.294 2.497 ( 1.547 -1.941 -1.044) 2.693 2.580 ( -0.214 -1.836 -0.355) 1.882 2.598 ( 0.127 -0.891 0.730) 1.159 2.624 ( 2.554 -0.388 -0.926) 2.744 2.674 ( 4.204 -0.542 -0.603) 4.281 2.708 ( -1.975 0.085 -1.167) 2.296 2.793 ( -1.285 -1.718 -1.884) 2.855 2.824 ( -1.668 -2.524 -1.396) 3.332 2.834 ( -1.028 -3.665 0.131) 3.809 2.925 ( 0.945 1.912 -3.209) 3.854 3.003 ( 0.437 0.304 -0.375) 0.652 3.042 ( -4.069 0.296 4.482) 6.061 3.107 ( -0.465 -2.316 2.170) 3.208 3.138 ( -0.836 -2.109 -1.773) 2.879 3.189 ( -0.684 -1.187 1.312) 1.897 3.196 ( 1.431 -0.011 -3.095) 3.409 3.279 ( -2.425 -0.359 -1.933) 3.122 3.430 ( 2.592 -1.931 3.201) 4.549 3.465 ( 3.121 2.405 -0.114) 3.942 3.532 ( -2.205 -4.537 1.326) 5.216 3.624 ( 0.814 -5.516 -0.833) 5.638 4.147 ( 0.164 0.585 -1.455) 1.576 4.221 ( 0.330 3.787 0.564) 3.843 4.333 ( 2.321 0.956 1.728) 3.047 4.395 ( 0.036 1.204 -0.721) 1.404 4.542 ( -0.108 -3.440 1.167) 3.635 4.560 ( 2.835 -7.179 -0.525) 7.736 4.703 ( -0.787 -1.399 0.370) 1.647 4.727 ( 0.306 -4.107 0.253) 4.126 4.932 ( -0.068 -6.834 -0.260) 6.839 5.050 ( 0.535 -4.790 -2.590) 5.471 5.125 ( -1.402 4.686 3.311) 5.907 5.183 ( 0.891 6.778 -1.892) 7.093 5.534 ( -0.964 -1.052 1.067) 1.782 5.637 ( 0.648 -1.217 -3.034) 3.333 5.650 ( -2.959 -2.209 0.771) 3.772 5.689 ( -2.521 -1.563 -3.740) 4.774 5.732 ( 4.060 -5.712 -1.560) 7.180 5.812 ( -4.013 -1.893 2.803) 5.249 5.907 ( 1.541 -0.458 1.999) 2.565 6.097 ( 2.812 -2.828 0.937) 4.097 6.189 ( 1.842 -6.020 3.401) 7.155 6.234 ( -6.886 -3.940 -1.612) 8.096 6.321 ( -2.181 0.398 2.777) 3.554 6.452 ( -5.622 -0.329 -5.199) 7.665 6.544 ( -2.852 -3.091 0.565) 4.243 6.629 ( 0.663 -1.821 0.430) 1.985 6.749 ( -3.450 -0.777 -1.670) 3.911 6.881 ( 0.244 4.954 1.693) 5.241 6.938 ( 3.330 4.212 -0.373) 5.383 7.074 ( -3.281 -2.147 -2.229) 4.510 7.227 ( 3.461 -0.207 4.882) 5.988 7.300 ( -0.397 -4.105 6.736) 7.898 7.467 ( 2.333 7.302 -1.250) 7.767 7.732 ( -1.029 9.688 -4.339) 10.665 7.846 ( 3.927 3.504 2.131) 5.678 7.975 ( 3.143 4.503 0.150) 5.493 8.127 ( 2.602 8.262 -5.552) 10.289 8.205 ( 7.693 1.034 -0.743) 7.797 8.408 ( -10.239 5.844 -5.595) 13.049 8.509 ( -3.273 -4.168 -1.282) 5.452 8.814 ( 1.013 -6.092 7.991) 10.099 8.984 ( 2.388 -8.081 0.787) 8.463 14.773 ( 3.018 2.093 -0.251) 3.682 14.846 ( 0.779 1.412 1.076) 1.938 15.147 ( 2.690 1.795 0.586) 3.287 15.191 ( 1.384 0.645 0.135) 1.533 15.313 ( -0.599 0.632 -0.370) 0.946 15.328 ( -0.099 -0.006 3.284) 3.286 15.429 ( -1.570 -3.274 3.567) 5.090 15.586 ( 3.123 -6.809 -4.493) 8.736 15.882 ( -5.463 -0.569 -7.045) 8.933 15.998 ( -7.553 -3.362 -6.050) 10.245 16.315 ( 4.721 -0.655 3.541) 5.938 16.425 ( 1.345 -2.053 5.469) 5.995 16.870 ( -0.015 0.766 1.589) 1.764 16.909 ( 0.722 1.145 0.327) 1.393 16.934 ( -0.449 0.234 -0.419) 0.657 16.956 ( -0.035 0.855 -1.414) 1.653 ======================= Grid point 85 (48/52) ======================= q-point: ( 0.00 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 1.550 3.164 3.812) 5.191 1.052 ( -2.699 -2.630 -1.341) 4.000 1.088 ( -2.663 0.119 -2.708) 3.800 1.139 ( -5.174 -2.953 -6.727) 8.986 1.201 ( 1.319 6.396 4.351) 7.847 1.264 ( 0.141 2.349 -1.541) 2.813 1.380 ( 0.474 -0.487 0.288) 0.738 1.412 ( 1.291 -2.064 -2.311) 3.357 1.614 ( -0.255 4.090 4.760) 6.280 1.656 ( 0.926 3.061 -0.533) 3.242 1.675 ( -0.078 0.616 1.082) 1.248 1.717 ( 0.905 2.299 -0.267) 2.485 1.732 ( -1.803 0.789 -2.052) 2.843 1.794 ( -1.879 -0.997 -3.373) 3.988 1.835 ( -0.619 2.137 2.757) 3.543 1.868 ( -2.622 -2.054 -2.241) 4.014 1.876 ( 0.533 -0.882 -0.811) 1.311 1.915 ( 2.138 -2.672 -2.267) 4.105 1.957 ( -1.396 0.104 -0.149) 1.407 2.013 ( 2.937 -3.357 -4.206) 6.131 2.174 ( -0.566 0.808 2.185) 2.398 2.184 ( 1.216 -0.316 1.526) 1.977 2.286 ( -1.954 0.874 5.746) 6.132 2.308 ( -2.160 -1.284 5.487) 6.035 2.342 ( 3.456 4.845 2.721) 6.544 2.377 ( -0.701 1.501 4.042) 4.369 2.394 ( 2.304 3.153 -1.147) 4.070 2.490 ( 3.329 -0.220 -3.672) 4.962 2.500 ( 3.181 2.441 2.868) 4.930 2.553 ( -1.163 1.715 -1.632) 2.638 2.564 ( 3.808 -1.805 1.388) 4.437 2.579 ( -1.331 -0.139 -0.297) 1.371 2.619 ( -0.287 1.034 -0.694) 1.278 2.657 ( -2.004 0.913 -2.166) 3.089 2.688 ( 1.044 -1.820 0.534) 2.165 2.729 ( -0.878 -1.301 -3.328) 3.680 2.747 ( -1.103 -2.083 -0.170) 2.363 2.780 ( 1.617 -3.527 -2.820) 4.797 2.975 ( 0.274 2.251 -1.082) 2.513 2.995 ( -2.474 1.218 -2.212) 3.535 3.052 ( -2.148 0.308 4.804) 5.271 3.069 ( 0.561 -2.006 3.468) 4.046 3.114 ( 0.984 -1.080 0.672) 1.608 3.126 ( 0.731 -1.967 0.632) 2.192 3.200 ( -0.271 1.387 -2.197) 2.612 3.211 ( -0.980 0.792 -2.772) 3.045 3.414 ( -0.081 -2.975 0.638) 3.044 3.432 ( 0.024 -4.038 -0.891) 4.135 3.548 ( -0.912 0.895 1.037) 1.646 3.555 ( 0.971 0.697 0.534) 1.309 4.178 ( -1.970 2.966 1.991) 4.080 4.223 ( 0.754 0.348 -1.636) 1.835 4.343 ( 0.607 -3.497 0.225) 3.557 4.376 ( -0.588 -5.149 -2.496) 5.752 4.516 ( 1.071 0.229 0.716) 1.309 4.525 ( 0.222 -0.802 -0.166) 0.848 4.630 ( -1.912 -0.061 1.742) 2.588 4.648 ( -0.289 -1.579 0.074) 1.607 4.916 ( 2.286 -0.520 0.580) 2.415 4.938 ( -1.463 -2.369 -1.579) 3.201 5.277 ( 0.477 7.606 3.579) 8.419 5.343 ( 0.012 7.317 -2.690) 7.796 5.441 ( 1.088 -7.274 2.203) 7.677 5.493 ( -0.907 -6.622 -2.792) 7.244 5.597 ( -2.564 1.095 0.298) 2.804 5.620 ( -1.068 -0.451 -1.654) 2.019 5.689 ( -2.917 -0.367 1.347) 3.234 5.732 ( 3.835 -3.537 -2.289) 5.697 5.998 ( 4.689 1.861 2.797) 5.768 6.047 ( -5.039 0.564 -1.339) 5.244 6.066 ( 3.421 -3.961 2.273) 5.706 6.106 ( -2.864 -4.331 -1.292) 5.350 6.359 ( 0.576 1.738 1.559) 2.405 6.391 ( 0.625 -0.802 -1.435) 1.759 6.472 ( 0.921 -1.239 -1.310) 2.024 6.498 ( -0.829 -3.231 -3.442) 4.793 6.856 ( 3.356 2.821 1.649) 4.684 6.877 ( -1.602 0.591 -1.024) 1.991 7.059 ( -3.043 5.555 3.472) 7.223 7.107 ( 0.484 4.700 -0.428) 4.744 7.246 ( 0.152 -3.183 5.667) 6.502 7.281 ( 2.906 -4.009 2.924) 5.750 7.725 ( 1.155 8.293 4.464) 9.489 7.817 ( -3.236 4.628 -4.394) 7.155 7.940 ( -3.702 -1.236 2.463) 4.615 7.997 ( 1.461 -1.292 -2.285) 3.004 8.146 ( -2.091 -0.340 -3.505) 4.095 8.201 ( 0.520 -5.390 -6.214) 8.242 8.491 ( 4.091 8.893 1.478) 9.900 8.519 ( -1.333 9.029 -1.247) 9.211 8.748 ( 1.397 -6.964 4.006) 8.155 8.804 ( -0.116 -9.451 -1.564) 9.580 14.869 ( -0.974 1.738 1.678) 2.605 14.885 ( 1.382 0.328 0.262) 1.445 15.237 ( -0.847 2.599 2.795) 3.909 15.286 ( 2.683 -0.558 4.950) 5.658 15.307 ( 0.351 3.227 -3.394) 4.696 15.370 ( -0.212 0.554 -1.429) 1.547 15.379 ( 1.263 -1.926 3.831) 4.470 15.453 ( 1.063 -5.333 -3.972) 6.734 15.729 ( -2.678 -1.220 -4.394) 5.288 15.742 ( -3.674 -2.508 -5.439) 7.027 16.411 ( 1.013 0.130 2.812) 2.992 16.424 ( 0.460 -0.940 1.653) 1.957 16.897 ( -0.669 0.540 2.286) 2.443 16.905 ( -1.298 -0.229 1.954) 2.357 16.960 ( 1.272 0.546 -2.003) 2.435 16.962 ( 1.004 0.321 -1.935) 2.203 ======================= Grid point 86 (49/52) ======================= q-point: ( 0.20 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 1.312 2.450 -0.846) 2.905 1.084 ( 1.226 -2.267 3.197) 4.106 1.101 ( 5.054 -0.069 3.890) 6.378 1.134 ( 4.957 -1.855 8.120) 9.693 1.234 ( -0.391 5.151 -2.741) 5.849 1.255 ( 1.553 1.865 1.795) 3.018 1.344 ( -2.492 3.718 -1.652) 4.771 1.433 ( 0.550 -2.449 -2.940) 3.866 1.561 ( -3.485 3.348 1.469) 5.051 1.623 ( -5.532 -1.742 -0.490) 5.820 1.644 ( -3.019 4.848 0.441) 5.728 1.687 ( -1.565 0.560 -1.444) 2.202 1.729 ( -1.052 1.509 1.402) 2.313 1.767 ( 0.442 -0.402 2.504) 2.574 1.845 ( 1.773 -2.250 1.182) 3.099 1.870 ( 1.259 -1.734 2.802) 3.527 1.888 ( -0.469 3.591 -4.010) 5.403 1.948 ( 4.090 -0.790 0.016) 4.166 2.006 ( 5.207 -2.098 -0.163) 5.616 2.044 ( 3.039 -2.051 -2.037) 4.194 2.141 ( -2.854 0.693 0.041) 2.937 2.188 ( -1.658 -3.373 -0.516) 3.793 2.284 ( -2.196 0.732 4.422) 4.991 2.312 ( -0.383 0.919 3.511) 3.649 2.356 ( -1.702 2.410 -2.287) 3.733 2.390 ( 0.667 0.790 -0.467) 1.135 2.430 ( 0.873 3.270 -4.533) 5.657 2.468 ( 0.019 0.991 -4.922) 5.021 2.492 ( -2.558 2.676 -5.361) 6.515 2.512 ( -3.767 0.181 -1.895) 4.221 2.551 ( -0.358 0.835 0.747) 1.176 2.609 ( 1.227 -2.633 -1.225) 3.152 2.650 ( 3.593 2.651 0.735) 4.525 2.665 ( -2.321 -0.203 -1.523) 2.783 2.670 ( -0.974 -1.618 -0.603) 1.982 2.719 ( 2.791 -1.363 2.569) 4.031 2.730 ( 0.258 -0.748 0.210) 0.818 2.784 ( 0.776 -3.405 -0.666) 3.556 2.945 ( -2.022 3.403 0.201) 3.963 3.021 ( -2.629 0.562 1.602) 3.129 3.027 ( 2.825 -2.120 2.122) 4.121 3.069 ( -1.932 -2.824 1.665) 3.805 3.148 ( 2.388 -0.128 0.125) 2.394 3.158 ( 1.828 -0.368 -0.506) 1.932 3.208 ( 2.094 1.669 -1.447) 3.043 3.216 ( 2.408 0.560 1.762) 3.036 3.395 ( -1.595 -1.454 0.148) 2.164 3.439 ( 0.722 -4.916 -0.279) 4.976 3.532 ( -1.550 2.515 0.498) 2.996 3.568 ( 0.153 -0.827 -0.212) 0.867 4.131 ( -2.882 3.346 2.120) 4.899 4.240 ( -0.407 -4.705 0.245) 4.729 4.326 ( -0.203 0.163 -0.480) 0.546 4.388 ( 0.569 -3.439 -0.645) 3.545 4.492 ( -3.277 0.617 -0.863) 3.445 4.502 ( -2.233 0.840 -0.088) 2.387 4.617 ( -0.190 -2.307 2.245) 3.224 4.644 ( -0.107 -4.047 1.296) 4.251 4.894 ( -1.571 1.409 -1.356) 2.508 4.948 ( -0.122 -2.867 0.328) 2.889 5.283 ( -0.320 7.710 0.176) 7.719 5.351 ( 1.490 6.899 -1.138) 7.149 5.456 ( 0.351 -7.984 -0.845) 8.036 5.493 ( 1.476 -5.789 0.624) 6.007 5.579 ( -1.122 -0.259 3.156) 3.360 5.606 ( -1.912 -2.550 2.386) 3.981 5.679 ( 1.976 3.982 0.113) 4.447 5.780 ( 3.141 -5.428 -2.247) 6.662 5.959 ( -2.475 2.676 -1.263) 3.858 6.050 ( -0.998 -5.127 -2.002) 5.593 6.129 ( 5.329 -0.290 1.976) 5.691 6.148 ( 1.814 -2.260 -0.277) 2.911 6.363 ( 0.288 1.495 1.811) 2.366 6.413 ( 4.106 -2.628 0.338) 4.887 6.485 ( 2.888 0.712 -2.071) 3.624 6.533 ( 4.165 -3.169 -1.135) 5.356 6.832 ( -1.470 4.085 -1.705) 4.664 6.903 ( 0.424 -2.544 -0.872) 2.722 7.064 ( -0.286 8.311 4.275) 9.351 7.142 ( 2.862 5.361 -0.206) 6.081 7.217 ( -5.279 -2.569 0.212) 5.874 7.302 ( -0.560 -6.002 -3.489) 6.965 7.641 ( -7.568 5.203 1.047) 9.243 7.716 ( -8.133 -1.241 4.788) 9.519 7.935 ( 3.588 9.581 4.092) 11.019 8.062 ( -3.659 3.361 -1.285) 5.132 8.111 ( 1.129 -4.558 -3.295) 5.737 8.205 ( 6.223 -8.406 3.726) 11.103 8.448 ( -2.689 12.783 -3.830) 13.613 8.584 ( 3.745 6.509 -1.010) 7.577 8.752 ( -1.697 -8.899 -1.570) 9.195 8.814 ( 1.459 -8.274 -0.402) 8.412 14.826 ( -3.526 2.996 0.419) 4.646 14.878 ( -2.394 -1.561 -0.631) 2.927 15.214 ( -2.846 3.736 1.206) 4.849 15.280 ( -1.389 2.631 -4.888) 5.722 15.314 ( -2.243 -4.119 1.478) 4.918 15.330 ( -1.051 -2.380 0.677) 2.688 15.403 ( 0.404 0.635 -3.151) 3.239 15.443 ( 0.980 -2.687 -1.952) 3.462 15.751 ( 6.086 1.086 4.410) 7.594 15.805 ( 7.610 -3.658 4.440) 9.540 16.387 ( -3.238 1.526 -1.038) 3.727 16.430 ( -1.273 -2.390 -0.719) 2.802 16.894 ( -1.204 0.593 1.870) 2.302 16.903 ( -0.722 -0.213 2.296) 2.417 16.957 ( 0.709 1.081 -2.688) 2.982 16.973 ( 1.246 -0.311 -2.056) 2.424 ======================= Grid point 87 (50/52) ======================= q-point: ( 0.40 0.43 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 2.452 4.817 3.474) 6.425 1.155 ( 0.575 -0.557 6.690) 6.738 1.197 ( 0.254 5.337 -1.496) 5.549 1.231 ( 1.649 -0.380 5.430) 5.688 1.260 ( 3.510 1.828 3.056) 5.000 1.297 ( 1.255 6.122 -0.096) 6.250 1.338 ( 2.998 -2.606 -0.868) 4.066 1.407 ( 1.593 -0.897 0.840) 2.012 1.519 ( -4.180 -0.428 -4.245) 5.973 1.535 ( -1.161 -0.791 0.637) 1.542 1.616 ( 0.353 2.168 2.767) 3.534 1.633 ( -1.342 1.588 -2.344) 3.133 1.753 ( -1.187 2.204 3.164) 4.035 1.773 ( -1.284 2.062 -1.046) 2.645 1.836 ( 1.209 4.107 -1.656) 4.591 1.899 ( 1.516 -1.775 1.946) 3.039 1.948 ( 2.668 -1.774 4.705) 5.692 1.982 ( 0.180 -2.707 -0.013) 2.713 2.058 ( 0.892 0.470 -1.423) 1.744 2.093 ( -1.568 0.626 -1.120) 2.026 2.123 ( 3.266 -2.541 1.397) 4.367 2.161 ( -0.140 -2.938 0.830) 3.057 2.277 ( -0.815 2.577 -0.761) 2.808 2.291 ( -1.820 0.697 -2.642) 3.283 2.319 ( -1.104 -0.784 0.268) 1.380 2.360 ( -2.296 2.330 -5.347) 6.268 2.366 ( -3.558 -1.021 -1.565) 4.018 2.389 ( -2.634 0.794 -4.410) 5.198 2.436 ( -2.592 -0.989 -1.247) 3.041 2.450 ( 0.183 -2.319 -3.065) 3.848 2.542 ( -0.473 0.773 -1.222) 1.521 2.574 ( -1.529 -1.454 -3.624) 4.193 2.620 ( -0.109 0.347 -0.011) 0.364 2.640 ( -1.413 -0.509 0.752) 1.680 2.712 ( 1.832 0.783 -0.226) 2.005 2.754 ( 0.431 -2.529 0.280) 2.581 2.796 ( 2.692 0.713 1.272) 3.061 2.825 ( 3.023 -1.378 -1.069) 3.490 2.909 ( -1.220 3.421 2.633) 4.486 2.974 ( -2.104 -2.413 0.141) 3.205 3.067 ( 0.144 0.862 2.938) 3.065 3.103 ( 1.724 -2.003 1.960) 3.290 3.164 ( 1.093 1.183 -2.254) 2.770 3.179 ( 0.189 -0.097 -1.457) 1.472 3.258 ( 2.751 1.626 2.108) 3.828 3.286 ( 2.233 -0.146 3.428) 4.094 3.385 ( 1.408 1.270 -0.381) 1.934 3.453 ( 0.279 -3.720 -1.000) 3.862 3.486 ( -2.558 2.196 -0.257) 3.381 3.541 ( -2.960 -2.431 -0.994) 3.957 4.134 ( 1.316 2.599 3.156) 4.295 4.227 ( -0.777 -5.008 0.230) 5.073 4.302 ( -2.331 2.146 0.007) 3.168 4.356 ( -1.747 -1.895 -2.046) 3.291 4.457 ( -0.212 -2.018 -0.075) 2.030 4.468 ( -1.186 -2.887 0.330) 3.139 4.632 ( 1.306 1.127 2.224) 2.815 4.681 ( 0.627 -1.864 1.289) 2.352 4.869 ( -0.225 -0.346 0.385) 0.564 4.924 ( -1.626 -4.152 -0.685) 4.512 5.294 ( 1.177 7.824 0.162) 7.913 5.347 ( -0.717 7.571 -1.759) 7.806 5.474 ( 1.597 -8.524 0.087) 8.673 5.511 ( -0.562 -7.313 0.033) 7.335 5.575 ( -0.610 0.967 3.146) 3.348 5.607 ( -0.021 -2.300 1.606) 2.805 5.729 ( 2.167 2.350 1.199) 3.414 5.800 ( 0.560 -4.360 -2.403) 5.010 5.949 ( 1.495 3.459 1.212) 3.958 6.046 ( 1.608 -4.918 -0.981) 5.267 6.107 ( -3.001 -0.549 -4.623) 5.539 6.127 ( -3.474 -1.897 -2.608) 4.740 6.468 ( 3.694 1.739 5.399) 6.769 6.512 ( 2.547 -1.652 0.999) 3.196 6.590 ( 9.082 -0.513 0.919) 9.143 6.606 ( 6.786 -1.497 2.080) 7.254 6.805 ( -0.796 2.464 -2.379) 3.517 6.869 ( -3.160 -3.186 -1.928) 4.884 7.008 ( -6.393 4.692 -1.497) 8.071 7.048 ( -8.490 1.490 -3.872) 9.450 7.224 ( 2.302 2.718 3.739) 5.164 7.295 ( 2.036 -3.688 -0.349) 4.227 7.549 ( -2.318 4.113 0.153) 4.723 7.634 ( -4.005 -3.374 -0.027) 5.237 7.974 ( -1.636 3.498 4.271) 5.758 7.993 ( -3.418 1.507 3.650) 5.223 8.161 ( 6.449 8.230 0.412) 10.463 8.356 ( -2.817 12.114 -3.872) 13.026 8.383 ( 6.334 -8.150 3.245) 10.820 8.597 ( -0.675 -2.340 -4.935) 5.503 8.721 ( -0.258 -3.241 0.501) 3.290 8.808 ( -0.933 -6.326 -2.595) 6.901 14.779 ( -1.145 1.947 0.183) 2.266 14.813 ( -3.087 -1.026 -0.813) 3.353 15.168 ( -1.563 1.415 -1.315) 2.485 15.196 ( -2.585 -0.314 -3.899) 4.689 15.310 ( 0.196 -0.557 1.190) 1.328 15.329 ( -1.176 -3.162 4.858) 5.914 15.392 ( 0.472 1.585 -3.382) 3.764 15.438 ( 1.094 -2.873 -3.865) 4.938 15.936 ( 7.749 2.683 7.581) 11.167 16.001 ( 7.637 -3.045 7.256) 10.966 16.294 ( -4.634 2.270 -3.437) 6.200 16.360 ( -4.527 -3.608 -3.684) 6.861 16.888 ( -0.959 1.078 2.107) 2.553 16.908 ( -0.615 -0.517 2.420) 2.550 16.949 ( 0.661 1.330 -2.879) 3.239 16.974 ( 0.765 -0.811 -2.606) 2.834 ======================= Grid point 88 (51/52) ======================= q-point: (-0.40 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( -2.311 7.049 4.906) 8.893 1.138 ( -6.227 7.431 0.182) 9.697 1.208 ( 1.169 -2.368 3.085) 4.061 1.234 ( -2.051 0.010 1.742) 2.691 1.327 ( 1.367 0.833 -1.321) 2.076 1.350 ( -0.232 -0.355 -3.045) 3.075 1.379 ( 4.667 4.602 -2.590) 7.047 1.450 ( 0.663 0.901 -3.640) 3.808 1.472 ( 1.053 -1.336 0.227) 1.717 1.489 ( 0.904 -1.214 -2.060) 2.556 1.654 ( -1.174 2.189 3.277) 4.112 1.665 ( 1.566 1.363 4.992) 5.406 1.723 ( 0.352 3.106 -4.651) 5.604 1.737 ( 3.444 1.176 -2.242) 4.275 1.896 ( 1.121 0.784 1.458) 1.999 1.913 ( -0.044 -0.437 -2.054) 2.100 1.970 ( -1.039 1.200 3.544) 3.883 2.004 ( -0.876 -2.768 -0.160) 2.908 2.046 ( -2.592 2.175 -0.345) 3.401 2.061 ( 0.807 0.447 0.394) 1.003 2.136 ( -2.841 -2.619 1.011) 3.994 2.166 ( -1.182 -4.747 1.117) 5.018 2.222 ( -2.803 0.367 -0.089) 2.828 2.233 ( -1.904 0.838 -0.221) 2.092 2.303 ( -1.181 0.786 1.484) 2.053 2.321 ( -1.434 -0.057 2.183) 2.612 2.350 ( 1.407 0.771 -0.108) 1.608 2.362 ( 5.403 -0.765 -2.018) 5.818 2.412 ( -0.732 -1.001 1.150) 1.691 2.440 ( 0.634 -2.362 -0.861) 2.593 2.529 ( -0.172 -0.265 -0.895) 0.949 2.547 ( 1.149 -1.357 -0.866) 1.978 2.628 ( 0.337 2.065 -0.582) 2.171 2.660 ( 3.307 1.028 -1.061) 3.622 2.727 ( -1.354 -2.026 -0.559) 2.500 2.737 ( 0.141 -2.517 0.075) 2.522 2.807 ( -1.268 0.181 0.184) 1.294 2.827 ( -1.042 -1.250 -2.289) 2.809 2.954 ( 2.387 1.347 0.575) 2.801 2.978 ( 3.006 -0.397 -1.117) 3.232 3.080 ( -1.626 0.681 3.334) 3.771 3.101 ( -2.349 -1.267 0.764) 2.776 3.159 ( -0.461 2.255 -1.786) 2.913 3.178 ( 0.900 0.063 -2.155) 2.337 3.292 ( -3.289 1.180 -0.390) 3.516 3.312 ( 0.224 -0.362 1.898) 1.946 3.370 ( -3.072 2.299 0.201) 3.842 3.440 ( 0.927 -1.908 0.303) 2.143 3.474 ( -0.230 -0.102 0.427) 0.496 3.524 ( 2.558 -2.829 0.802) 3.897 4.185 ( -1.760 1.030 -1.837) 2.744 4.203 ( 2.421 0.062 2.569) 3.531 4.317 ( 2.072 -0.576 0.401) 2.187 4.331 ( 2.206 -2.401 -1.311) 3.514 4.454 ( -0.208 -2.069 0.193) 2.088 4.472 ( 1.195 -3.481 -0.103) 3.682 4.646 ( -2.261 1.434 1.503) 3.071 4.685 ( -0.006 -0.604 0.381) 0.714 4.873 ( -0.518 -1.078 0.564) 1.322 4.924 ( 2.731 -4.611 -1.097) 5.470 5.288 ( -2.825 8.010 0.770) 8.529 5.337 ( 1.505 7.950 -0.847) 8.135 5.467 ( -2.789 -7.802 0.658) 8.312 5.515 ( 1.664 -8.568 -0.218) 8.731 5.607 ( 1.502 -0.125 1.645) 2.231 5.617 ( 0.977 -0.876 -0.597) 1.441 5.758 ( -0.723 0.142 0.461) 0.870 5.775 ( -0.495 -1.314 -2.055) 2.489 6.002 ( -3.300 2.154 -4.318) 5.846 6.019 ( 3.252 1.805 2.678) 4.583 6.040 ( -2.974 -3.521 0.215) 4.614 6.099 ( 3.025 -5.036 0.249) 5.880 6.482 ( -3.676 2.114 2.183) 4.770 6.522 ( -1.033 -1.569 -0.935) 2.098 6.669 ( -8.774 0.191 -3.376) 9.403 6.694 ( -8.033 0.972 -4.348) 9.186 6.746 ( 2.348 -0.627 2.638) 3.587 6.817 ( 6.247 -3.817 1.265) 7.429 6.969 ( 2.960 3.055 2.397) 4.883 6.980 ( 3.397 1.316 2.958) 4.693 7.247 ( -3.823 2.025 2.880) 5.197 7.281 ( -3.600 -1.064 0.143) 3.757 7.569 ( 1.667 1.636 -2.232) 3.230 7.607 ( 6.122 -2.113 -0.234) 6.481 7.983 ( -0.047 4.374 4.304) 6.136 8.041 ( 4.919 -1.299 2.372) 5.613 8.227 ( -4.503 13.604 -5.390) 15.310 8.291 ( 5.069 11.097 -0.474) 12.209 8.490 ( -3.878 -9.074 -4.063) 10.672 8.509 ( 1.516 -7.138 0.850) 7.346 8.732 ( -1.790 -0.880 1.645) 2.585 8.772 ( 0.786 -4.499 -1.093) 4.696 14.781 ( 0.281 1.071 -0.067) 1.109 14.796 ( 2.316 -0.139 0.850) 2.471 15.149 ( 0.016 0.620 0.021) 0.620 15.160 ( 0.796 -0.447 -0.451) 1.018 15.327 ( -0.327 0.461 2.680) 2.739 15.351 ( -0.015 -2.064 4.121) 4.609 15.369 ( -0.227 1.683 -3.290) 3.702 15.431 ( 1.747 -4.386 -4.952) 6.842 16.064 ( -4.713 1.708 -3.981) 6.401 16.079 ( -0.013 0.605 1.442) 1.564 16.249 ( -1.198 -1.345 -0.396) 1.844 16.267 ( 3.259 -2.467 4.113) 5.798 16.888 ( -0.823 1.346 2.389) 2.863 16.914 ( -0.683 -0.621 2.357) 2.532 16.943 ( 0.871 1.070 -2.392) 2.761 16.967 ( 0.654 -0.741 -2.728) 2.902 ======================= Grid point 89 (52/52) ======================= q-point: (-0.20 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( -5.065 7.384 -0.385) 8.962 1.124 ( -1.288 5.221 4.382) 6.937 1.157 ( -3.891 -2.057 -0.905) 4.493 1.213 ( -3.744 0.951 -3.053) 4.923 1.273 ( -1.838 0.229 -2.869) 3.415 1.312 ( -4.082 -2.331 -7.810) 9.116 1.350 ( 0.859 1.713 -2.788) 3.383 1.415 ( 0.684 -2.577 -1.849) 3.245 1.539 ( 3.595 2.095 5.777) 7.120 1.588 ( 4.225 -1.508 2.129) 4.966 1.644 ( 2.057 4.616 -2.069) 5.461 1.685 ( 2.314 1.543 -2.500) 3.740 1.782 ( 2.305 3.308 4.919) 6.360 1.801 ( 0.219 2.085 -2.429) 3.209 1.867 ( 1.892 -0.571 -4.539) 4.950 1.885 ( -2.193 -3.196 -2.923) 4.855 1.926 ( -4.106 1.778 -1.274) 4.652 1.965 ( -3.393 -1.820 -2.028) 4.352 1.984 ( -1.681 1.536 -0.489) 2.329 2.053 ( -4.379 -2.897 -1.584) 5.484 2.119 ( 3.141 0.798 2.667) 4.197 2.155 ( 0.100 -1.296 2.187) 2.544 2.244 ( 2.267 3.878 7.285) 8.559 2.265 ( -1.274 1.618 7.578) 7.853 2.306 ( -1.013 -0.903 2.880) 3.183 2.330 ( 1.083 -1.803 5.659) 6.037 2.389 ( 1.075 -0.088 -2.048) 2.314 2.418 ( 1.668 0.404 1.850) 2.524 2.451 ( 3.897 -0.372 -2.479) 4.634 2.475 ( 3.986 -0.378 1.576) 4.303 2.545 ( 1.348 0.206 1.262) 1.858 2.578 ( 1.225 -1.762 1.075) 2.401 2.635 ( 0.395 1.850 0.165) 1.899 2.681 ( -0.743 0.518 -1.878) 2.085 2.702 ( 0.371 -1.595 -1.981) 2.570 2.741 ( 0.823 -3.197 -1.129) 3.489 2.775 ( -1.377 -0.774 -3.238) 3.603 2.786 ( -0.997 -0.551 -0.884) 1.442 2.985 ( 1.838 3.246 -2.468) 4.473 3.023 ( 0.753 0.578 1.755) 1.995 3.065 ( -2.585 -0.493 1.617) 3.089 3.083 ( 1.062 -1.883 -0.860) 2.327 3.088 ( -4.813 2.001 1.461) 5.413 3.144 ( -2.676 -2.453 -0.658) 3.690 3.230 ( -1.528 2.623 -1.862) 3.561 3.270 ( -2.743 -0.730 -1.982) 3.462 3.391 ( 1.976 -0.411 0.702) 2.137 3.432 ( 0.196 -4.304 0.452) 4.332 3.523 ( 1.787 1.887 1.336) 2.922 3.554 ( -0.099 -1.541 1.010) 1.845 4.166 ( 0.966 1.930 -1.219) 2.479 4.235 ( 0.067 -3.221 0.932) 3.353 4.339 ( 0.161 0.959 -1.501) 1.789 4.389 ( 2.619 -2.263 -0.982) 3.598 4.474 ( 2.339 -0.093 0.850) 2.490 4.496 ( 1.352 -0.177 0.460) 1.439 4.634 ( 0.517 -2.507 0.577) 2.624 4.660 ( -1.902 -3.693 -0.035) 4.155 4.881 ( 1.107 2.148 -0.039) 2.417 4.957 ( 0.795 -4.117 -0.647) 4.242 5.254 ( -1.207 7.410 2.081) 7.791 5.354 ( 0.511 8.360 -0.611) 8.398 5.429 ( -1.467 -8.148 1.153) 8.359 5.522 ( -0.319 -7.353 -1.421) 7.496 5.628 ( 0.335 0.650 -1.215) 1.418 5.654 ( 2.967 -1.569 -2.074) 3.946 5.707 ( -2.232 1.159 -2.256) 3.379 5.744 ( -3.503 -2.648 0.780) 4.461 5.944 ( -0.003 2.336 -0.461) 2.381 6.007 ( -0.104 -4.042 1.864) 4.452 6.112 ( 2.207 -1.256 2.649) 3.670 6.141 ( -0.740 -3.280 0.298) 3.376 6.381 ( -6.352 3.639 1.864) 7.554 6.449 ( -6.911 -2.139 -2.321) 7.598 6.495 ( -1.416 1.130 -3.959) 4.354 6.562 ( -2.764 -4.227 -4.170) 6.549 6.792 ( 1.497 4.635 2.533) 5.490 6.888 ( 0.971 -3.332 0.727) 3.546 7.080 ( 1.153 4.884 4.221) 6.558 7.095 ( 3.647 4.480 2.948) 6.486 7.196 ( -2.136 -3.350 4.257) 5.823 7.208 ( -1.366 -3.421 2.358) 4.374 7.630 ( 5.093 7.011 0.476) 8.679 7.757 ( 8.274 -4.841 1.351) 9.680 7.988 ( -3.785 9.763 -0.286) 10.474 8.099 ( -2.425 4.051 -4.524) 6.538 8.152 ( 6.042 -0.698 -5.821) 8.419 8.302 ( -7.565 -8.538 -5.215) 12.542 8.394 ( 3.929 9.924 0.636) 10.692 8.547 ( -0.805 0.063 2.300) 2.438 8.708 ( -0.520 -1.650 2.267) 2.852 8.801 ( 0.892 -7.935 0.906) 8.037 14.820 ( 3.140 2.137 0.884) 3.900 14.854 ( 2.323 -0.748 1.477) 2.853 15.189 ( 3.205 1.501 2.927) 4.593 15.200 ( 2.150 0.208 2.492) 3.298 15.329 ( -0.189 1.952 -1.387) 2.402 15.344 ( -0.847 1.194 0.949) 1.744 15.379 ( -0.172 -1.471 2.938) 3.290 15.436 ( 2.984 -6.443 -4.909) 8.632 15.886 ( -7.618 1.100 -8.420) 11.408 15.930 ( -9.066 -2.852 -7.463) 12.084 16.328 ( 4.221 1.661 4.756) 6.572 16.375 ( 2.707 -2.465 5.034) 6.224 16.892 ( -0.678 1.148 2.349) 2.701 16.914 ( -1.175 -0.729 2.213) 2.610 16.947 ( 1.348 0.980 -2.044) 2.638 16.962 ( 0.773 -0.276 -2.116) 2.270 =================== 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 3/18900 10.0 109.881 113.542 139.672 0.000 11.536 0.000 3/18900 20.0 17.463 20.145 25.292 0.000 1.727 0.000 3/18900 30.0 7.340 8.528 10.743 0.000 0.695 0.000 3/18900 40.0 4.373 5.055 6.362 0.000 0.408 0.000 3/18900 50.0 3.052 3.510 4.400 0.000 0.284 0.000 3/18900 60.0 2.324 2.664 3.321 0.000 0.216 0.000 3/18900 70.0 1.872 2.140 2.653 0.000 0.175 0.000 3/18900 80.0 1.566 1.789 2.204 0.000 0.147 0.000 3/18900 90.0 1.346 1.537 1.885 0.000 0.128 0.000 3/18900 100.0 1.182 1.350 1.647 0.000 0.113 0.000 3/18900 110.0 1.054 1.204 1.463 0.000 0.102 0.000 3/18900 120.0 0.952 1.088 1.318 0.000 0.093 0.000 3/18900 130.0 0.869 0.993 1.199 0.000 0.085 0.000 3/18900 140.0 0.799 0.914 1.101 0.000 0.079 0.000 3/18900 150.0 0.740 0.847 1.018 0.000 0.074 0.000 3/18900 160.0 0.690 0.789 0.947 0.000 0.069 0.000 3/18900 170.0 0.646 0.739 0.886 0.000 0.065 0.000 3/18900 180.0 0.607 0.695 0.832 0.000 0.062 0.000 3/18900 190.0 0.573 0.656 0.785 0.000 0.059 0.000 3/18900 200.0 0.543 0.622 0.743 0.000 0.056 0.000 3/18900 210.0 0.516 0.591 0.706 0.000 0.053 0.000 3/18900 220.0 0.491 0.563 0.672 0.000 0.051 0.000 3/18900 230.0 0.469 0.537 0.641 0.000 0.049 0.000 3/18900 240.0 0.449 0.514 0.613 0.000 0.047 0.000 3/18900 250.0 0.430 0.493 0.588 0.000 0.045 0.000 3/18900 260.0 0.413 0.473 0.564 0.000 0.044 0.000 3/18900 270.0 0.397 0.455 0.543 0.000 0.042 0.000 3/18900 280.0 0.383 0.439 0.523 0.000 0.041 0.000 3/18900 290.0 0.369 0.423 0.504 0.000 0.039 0.000 3/18900 300.0 0.357 0.409 0.487 0.000 0.038 0.000 3/18900 310.0 0.345 0.395 0.471 0.000 0.037 0.000 3/18900 320.0 0.334 0.383 0.456 0.000 0.036 0.000 3/18900 330.0 0.324 0.371 0.442 0.000 0.035 0.000 3/18900 340.0 0.314 0.360 0.429 0.000 0.034 0.000 3/18900 350.0 0.305 0.350 0.416 0.000 0.033 0.000 3/18900 360.0 0.296 0.340 0.404 0.000 0.032 0.000 3/18900 370.0 0.288 0.330 0.393 0.000 0.031 0.000 3/18900 380.0 0.280 0.322 0.383 0.000 0.030 0.000 3/18900 390.0 0.273 0.313 0.373 0.000 0.030 0.000 3/18900 400.0 0.266 0.305 0.364 0.000 0.029 0.000 3/18900 410.0 0.260 0.298 0.355 0.000 0.028 0.000 3/18900 420.0 0.253 0.291 0.346 0.000 0.028 0.000 3/18900 430.0 0.248 0.284 0.338 0.000 0.027 0.000 3/18900 440.0 0.242 0.277 0.330 0.000 0.026 0.000 3/18900 450.0 0.236 0.271 0.323 0.000 0.026 0.000 3/18900 460.0 0.231 0.265 0.316 0.000 0.025 0.000 3/18900 470.0 0.226 0.260 0.309 0.000 0.025 0.000 3/18900 480.0 0.222 0.254 0.302 0.000 0.024 0.000 3/18900 490.0 0.217 0.249 0.296 0.000 0.024 0.000 3/18900 500.0 0.213 0.244 0.290 0.000 0.023 0.000 3/18900 510.0 0.208 0.239 0.285 0.000 0.023 0.000 3/18900 520.0 0.204 0.234 0.279 0.000 0.022 0.000 3/18900 530.0 0.201 0.230 0.274 0.000 0.022 0.000 3/18900 540.0 0.197 0.226 0.269 0.000 0.022 0.000 3/18900 550.0 0.193 0.222 0.264 0.000 0.021 0.000 3/18900 560.0 0.190 0.218 0.259 0.000 0.021 0.000 3/18900 570.0 0.186 0.214 0.254 0.000 0.020 0.000 3/18900 580.0 0.183 0.210 0.250 0.000 0.020 0.000 3/18900 590.0 0.180 0.206 0.246 0.000 0.020 0.000 3/18900 600.0 0.177 0.203 0.242 0.000 0.019 0.000 3/18900 610.0 0.174 0.200 0.238 0.000 0.019 0.000 3/18900 620.0 0.171 0.196 0.234 0.000 0.019 0.000 3/18900 630.0 0.169 0.193 0.230 0.000 0.019 0.000 3/18900 640.0 0.166 0.190 0.227 0.000 0.018 0.000 3/18900 650.0 0.163 0.187 0.223 0.000 0.018 0.000 3/18900 660.0 0.161 0.185 0.220 0.000 0.018 0.000 3/18900 670.0 0.158 0.182 0.216 0.000 0.017 0.000 3/18900 680.0 0.156 0.179 0.213 0.000 0.017 0.000 3/18900 690.0 0.154 0.176 0.210 0.000 0.017 0.000 3/18900 700.0 0.152 0.174 0.207 0.000 0.017 0.000 3/18900 710.0 0.149 0.171 0.204 0.000 0.017 0.000 3/18900 720.0 0.147 0.169 0.201 0.000 0.016 0.000 3/18900 730.0 0.145 0.167 0.199 0.000 0.016 0.000 3/18900 740.0 0.143 0.165 0.196 0.000 0.016 0.000 3/18900 750.0 0.142 0.162 0.193 0.000 0.016 0.000 3/18900 760.0 0.140 0.160 0.191 0.000 0.015 0.000 3/18900 770.0 0.138 0.158 0.188 0.000 0.015 0.000 3/18900 780.0 0.136 0.156 0.186 0.000 0.015 0.000 3/18900 790.0 0.134 0.154 0.183 0.000 0.015 0.000 3/18900 800.0 0.133 0.152 0.181 0.000 0.015 0.000 3/18900 810.0 0.131 0.150 0.179 0.000 0.015 0.000 3/18900 820.0 0.129 0.148 0.177 0.000 0.014 0.000 3/18900 830.0 0.128 0.147 0.175 0.000 0.014 0.000 3/18900 840.0 0.126 0.145 0.173 0.000 0.014 0.000 3/18900 850.0 0.125 0.143 0.170 0.000 0.014 0.000 3/18900 860.0 0.123 0.142 0.169 0.000 0.014 0.000 3/18900 870.0 0.122 0.140 0.167 0.000 0.014 0.000 3/18900 880.0 0.121 0.138 0.165 0.000 0.013 0.000 3/18900 890.0 0.119 0.137 0.163 0.000 0.013 0.000 3/18900 900.0 0.118 0.135 0.161 0.000 0.013 0.000 3/18900 910.0 0.117 0.134 0.159 0.000 0.013 0.000 3/18900 920.0 0.115 0.132 0.157 0.000 0.013 0.000 3/18900 930.0 0.114 0.131 0.156 0.000 0.013 0.000 3/18900 940.0 0.113 0.129 0.154 0.000 0.013 0.000 3/18900 950.0 0.112 0.128 0.153 0.000 0.012 0.000 3/18900 960.0 0.111 0.127 0.151 0.000 0.012 0.000 3/18900 970.0 0.109 0.125 0.149 0.000 0.012 0.000 3/18900 980.0 0.108 0.124 0.148 0.000 0.012 0.000 3/18900 990.0 0.107 0.123 0.146 0.000 0.012 0.000 3/18900 1000.0 0.106 0.122 0.145 0.000 0.012 0.000 3/18900 Thermal conductivity related properties were written into "kappa-m575.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 11:29:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|