----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:07:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.660517895045595 -5.450660070000001 0.000000000000000 b 4.660517895045595 5.450660070000001 0.000000000000000 c -3.802528223853569 0.000000000000000 15.284008179979660 Atomic positions (fractional): *1 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 2 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 *3 Na 0.73489392677431 0.02413237709861 0.92515717204226 22.990 4 Na 0.97586762290139 0.26510607322569 0.57484282795774 22.990 5 Na 0.26510607322569 0.97586762290139 0.07484282795774 22.990 6 Na 0.02413237709861 0.73489392677431 0.42515717204226 22.990 *7 Na 0.41709073605796 0.58290926394204 0.75000000000000 22.990 8 Na 0.58290926394204 0.41709073605796 0.25000000000000 22.990 *9 Na 0.49487345976406 0.05251435749326 0.64061359352722 22.990 10 Na 0.94748564250673 0.50512654023594 0.85938640647278 22.990 11 Na 0.50512654023594 0.94748564250673 0.35938640647278 22.990 12 Na 0.05251435749326 0.49487345976406 0.14061359352722 22.990 *13 Ge 0.24130221514628 0.07612955342616 0.86151780269154 72.640 14 Ge 0.92387044657384 0.75869778485372 0.63848219730846 72.640 15 Ge 0.75869778485372 0.92387044657384 0.13848219730846 72.640 16 Ge 0.07612955342615 0.24130221514628 0.36151780269154 72.640 *17 Se 0.50712236888628 0.25116267389779 0.82015625277663 78.960 18 Se 0.74883732610221 0.49287763111372 0.67984374722337 78.960 19 Se 0.49287763111372 0.74883732610221 0.17984374722337 78.960 20 Se 0.25116267389779 0.50712236888628 0.32015625277663 78.960 *21 Se 0.12684070648324 0.26367851535625 0.97246368667713 78.960 22 Se 0.73632148464375 0.87315929351676 0.52753631332287 78.960 23 Se 0.87315929351676 0.73632148464375 0.02753631332287 78.960 24 Se 0.26367851535625 0.12684070648324 0.47246368667713 78.960 *25 Se 0.31128851798273 0.78748928475913 0.89789510154508 78.960 26 Se 0.21251071524087 0.68871148201727 0.60210489845492 78.960 27 Se 0.68871148201727 0.21251071524087 0.10210489845492 78.960 28 Se 0.78748928475913 0.31128851798273 0.39789510154508 78.960 *29 Se 0.95988190865092 0.04011809134908 0.75000000000000 78.960 30 Se 0.04011809134908 0.95988190865092 0.25000000000000 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.321035790091189 0.000000000000000 0.000000000000000 b 0.000000000000000 10.901320140000001 0.000000000000000 c -3.802528223853569 0.000000000000000 15.284008179979660 Atomic positions (fractional): *1 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 2 *3 Na 0.37951315193646 0.64461922516215 0.92515717204226 22.990 > 3 4 Na 0.62048684806354 0.64461922516215 0.57484282795774 22.990 > 4 5 Na 0.62048684806354 0.35538077483785 0.07484282795774 22.990 > 5 6 Na 0.37951315193646 0.35538077483785 0.42515717204226 22.990 > 6 *7 Na 0.50000000000000 0.08290926394204 0.75000000000000 22.990 > 7 8 Na 0.50000000000000 0.91709073605796 0.25000000000000 22.990 > 8 *9 Na 0.27369390862866 0.77882044886460 0.64061359352722 22.990 > 9 10 Na 0.72630609137134 0.77882044886460 0.85938640647278 22.990 > 10 11 Na 0.72630609137134 0.22117955113540 0.35938640647278 22.990 > 11 12 Na 0.27369390862866 0.22117955113540 0.14061359352722 22.990 > 12 13 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 1 14 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 2 15 Na 0.87951315193646 0.14461922516215 0.92515717204226 22.990 > 3 16 Na 0.12048684806354 0.14461922516215 0.57484282795774 22.990 > 4 17 Na 0.12048684806354 0.85538077483785 0.07484282795774 22.990 > 5 18 Na 0.87951315193646 0.85538077483785 0.42515717204226 22.990 > 6 19 Na 0.00000000000000 0.58290926394204 0.75000000000000 22.990 > 7 20 Na 0.00000000000000 0.41709073605796 0.25000000000000 22.990 > 8 21 Na 0.77369390862866 0.27882044886460 0.64061359352722 22.990 > 9 22 Na 0.22630609137134 0.27882044886460 0.85938640647278 22.990 > 10 23 Na 0.22630609137134 0.72117955113540 0.35938640647278 22.990 > 11 24 Na 0.77369390862866 0.72117955113540 0.14061359352722 22.990 > 12 *25 Ge 0.15871588428622 0.91741366913994 0.86151780269154 72.640 > 13 26 Ge 0.84128411571378 0.91741366913994 0.63848219730846 72.640 > 14 27 Ge 0.84128411571378 0.08258633086006 0.13848219730846 72.640 > 15 28 Ge 0.15871588428622 0.08258633086006 0.36151780269154 72.640 > 16 29 Ge 0.65871588428622 0.41741366913994 0.86151780269154 72.640 > 13 30 Ge 0.34128411571378 0.41741366913994 0.63848219730846 72.640 > 14 31 Ge 0.34128411571378 0.58258633086006 0.13848219730846 72.640 > 15 32 Ge 0.65871588428622 0.58258633086006 0.36151780269154 72.640 > 16 *33 Se 0.37914252139204 0.87202015250576 0.82015625277663 78.960 > 17 34 Se 0.62085747860796 0.87202015250576 0.67984374722337 78.960 > 18 35 Se 0.62085747860796 0.12797984749425 0.17984374722337 78.960 > 19 36 Se 0.37914252139204 0.12797984749425 0.32015625277663 78.960 > 20 *37 Se 0.19525961091975 0.06841890443651 0.97246368667713 78.960 > 21 38 Se 0.80474038908026 0.06841890443651 0.52753631332287 78.960 > 22 39 Se 0.80474038908026 0.93158109556349 0.02753631332287 78.960 > 23 40 Se 0.19525961091975 0.93158109556349 0.47246368667713 78.960 > 24 *41 Se 0.54938890137093 0.23810038338820 0.89789510154508 78.960 > 25 42 Se 0.45061109862907 0.23810038338820 0.60210489845492 78.960 > 26 43 Se 0.45061109862907 0.76189961661180 0.10210489845492 78.960 > 27 44 Se 0.54938890137093 0.76189961661180 0.39789510154508 78.960 > 28 *45 Se 0.50000000000000 0.54011809134908 0.75000000000000 78.960 > 29 46 Se 0.50000000000000 0.45988190865092 0.25000000000000 78.960 > 30 47 Se 0.87914252139204 0.37202015250575 0.82015625277663 78.960 > 17 48 Se 0.12085747860796 0.37202015250575 0.67984374722337 78.960 > 18 49 Se 0.12085747860796 0.62797984749424 0.17984374722337 78.960 > 19 50 Se 0.87914252139204 0.62797984749424 0.32015625277663 78.960 > 20 51 Se 0.69525961091974 0.56841890443651 0.97246368667713 78.960 > 21 52 Se 0.30474038908026 0.56841890443651 0.52753631332287 78.960 > 22 53 Se 0.30474038908026 0.43158109556349 0.02753631332287 78.960 > 23 54 Se 0.69525961091974 0.43158109556349 0.47246368667713 78.960 > 24 55 Se 0.04938890137093 0.73810038338820 0.89789510154508 78.960 > 25 56 Se 0.95061109862907 0.73810038338820 0.60210489845492 78.960 > 26 57 Se 0.95061109862907 0.26189961661180 0.10210489845492 78.960 > 27 58 Se 0.04938890137093 0.26189961661180 0.39789510154508 78.960 > 28 59 Se 0.00000000000000 0.04011809134908 0.75000000000000 78.960 > 29 60 Se 0.00000000000000 0.95988190865092 0.25000000000000 78.960 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.642071580182378 0.000000000000000 0.000000000000000 b 0.000000000000000 10.901320140000001 0.000000000000000 c -3.802528223853569 0.000000000000000 15.284008179979660 Atomic positions (fractional): *1 Na 0.25000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.75000000000000 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.25000000000000 0.00000000000000 0.50000000000000 22.990 > 2 4 Na 0.75000000000000 0.00000000000000 0.50000000000000 22.990 > 2 *5 Na 0.18975657596823 0.64461922516215 0.92515717204226 22.990 > 3 6 Na 0.68975657596823 0.64461922516215 0.92515717204226 22.990 > 3 7 Na 0.31024342403177 0.64461922516215 0.57484282795774 22.990 > 4 8 Na 0.81024342403177 0.64461922516215 0.57484282795774 22.990 > 4 9 Na 0.31024342403177 0.35538077483785 0.07484282795774 22.990 > 5 10 Na 0.81024342403177 0.35538077483785 0.07484282795774 22.990 > 5 11 Na 0.18975657596823 0.35538077483785 0.42515717204226 22.990 > 6 12 Na 0.68975657596823 0.35538077483785 0.42515717204226 22.990 > 6 *13 Na 0.25000000000000 0.08290926394204 0.75000000000000 22.990 > 7 14 Na 0.75000000000000 0.08290926394204 0.75000000000000 22.990 > 7 15 Na 0.25000000000000 0.91709073605796 0.25000000000000 22.990 > 8 16 Na 0.75000000000000 0.91709073605796 0.25000000000000 22.990 > 8 *17 Na 0.13684695431433 0.77882044886460 0.64061359352722 22.990 > 9 18 Na 0.63684695431433 0.77882044886460 0.64061359352722 22.990 > 9 19 Na 0.36315304568567 0.77882044886460 0.85938640647278 22.990 > 10 20 Na 0.86315304568567 0.77882044886460 0.85938640647278 22.990 > 10 21 Na 0.36315304568567 0.22117955113540 0.35938640647278 22.990 > 11 22 Na 0.86315304568567 0.22117955113540 0.35938640647278 22.990 > 11 23 Na 0.13684695431433 0.22117955113540 0.14061359352722 22.990 > 12 24 Na 0.63684695431433 0.22117955113540 0.14061359352722 22.990 > 12 25 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 1 26 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 27 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 2 28 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 2 29 Na 0.43975657596823 0.14461922516215 0.92515717204226 22.990 > 3 30 Na 0.93975657596823 0.14461922516215 0.92515717204226 22.990 > 3 31 Na 0.06024342403177 0.14461922516215 0.57484282795774 22.990 > 4 32 Na 0.56024342403177 0.14461922516215 0.57484282795774 22.990 > 4 33 Na 0.06024342403177 0.85538077483785 0.07484282795774 22.990 > 5 34 Na 0.56024342403177 0.85538077483785 0.07484282795774 22.990 > 5 35 Na 0.43975657596823 0.85538077483785 0.42515717204226 22.990 > 6 36 Na 0.93975657596823 0.85538077483785 0.42515717204226 22.990 > 6 37 Na 0.00000000000000 0.58290926394204 0.75000000000000 22.990 > 7 38 Na 0.50000000000000 0.58290926394204 0.75000000000000 22.990 > 7 39 Na 0.00000000000000 0.41709073605796 0.25000000000000 22.990 > 8 40 Na 0.50000000000000 0.41709073605796 0.25000000000000 22.990 > 8 41 Na 0.38684695431433 0.27882044886460 0.64061359352722 22.990 > 9 42 Na 0.88684695431433 0.27882044886460 0.64061359352722 22.990 > 9 43 Na 0.11315304568567 0.27882044886460 0.85938640647278 22.990 > 10 44 Na 0.61315304568567 0.27882044886460 0.85938640647278 22.990 > 10 45 Na 0.11315304568567 0.72117955113540 0.35938640647278 22.990 > 11 46 Na 0.61315304568567 0.72117955113540 0.35938640647278 22.990 > 11 47 Na 0.38684695431433 0.72117955113540 0.14061359352722 22.990 > 12 48 Na 0.88684695431433 0.72117955113540 0.14061359352722 22.990 > 12 *49 Ge 0.07935794214311 0.91741366913994 0.86151780269154 72.640 > 13 50 Ge 0.57935794214311 0.91741366913994 0.86151780269154 72.640 > 13 51 Ge 0.42064205785689 0.91741366913994 0.63848219730846 72.640 > 14 52 Ge 0.92064205785689 0.91741366913994 0.63848219730846 72.640 > 14 53 Ge 0.42064205785689 0.08258633086006 0.13848219730846 72.640 > 15 54 Ge 0.92064205785689 0.08258633086006 0.13848219730846 72.640 > 15 55 Ge 0.07935794214311 0.08258633086006 0.36151780269154 72.640 > 16 56 Ge 0.57935794214311 0.08258633086006 0.36151780269154 72.640 > 16 57 Ge 0.32935794214311 0.41741366913994 0.86151780269154 72.640 > 13 58 Ge 0.82935794214311 0.41741366913994 0.86151780269154 72.640 > 13 59 Ge 0.17064205785689 0.41741366913994 0.63848219730846 72.640 > 14 60 Ge 0.67064205785689 0.41741366913994 0.63848219730846 72.640 > 14 61 Ge 0.17064205785689 0.58258633086006 0.13848219730846 72.640 > 15 62 Ge 0.67064205785689 0.58258633086006 0.13848219730846 72.640 > 15 63 Ge 0.32935794214311 0.58258633086006 0.36151780269154 72.640 > 16 64 Ge 0.82935794214311 0.58258633086006 0.36151780269154 72.640 > 16 *65 Se 0.18957126069602 0.87202015250576 0.82015625277663 78.960 > 17 66 Se 0.68957126069602 0.87202015250576 0.82015625277663 78.960 > 17 67 Se 0.31042873930398 0.87202015250576 0.67984374722337 78.960 > 18 68 Se 0.81042873930398 0.87202015250576 0.67984374722337 78.960 > 18 69 Se 0.31042873930398 0.12797984749425 0.17984374722337 78.960 > 19 70 Se 0.81042873930398 0.12797984749425 0.17984374722337 78.960 > 19 71 Se 0.18957126069602 0.12797984749425 0.32015625277663 78.960 > 20 72 Se 0.68957126069602 0.12797984749425 0.32015625277663 78.960 > 20 *73 Se 0.09762980545987 0.06841890443651 0.97246368667713 78.960 > 21 74 Se 0.59762980545987 0.06841890443651 0.97246368667713 78.960 > 21 75 Se 0.40237019454013 0.06841890443651 0.52753631332287 78.960 > 22 76 Se 0.90237019454013 0.06841890443651 0.52753631332287 78.960 > 22 77 Se 0.40237019454013 0.93158109556349 0.02753631332287 78.960 > 23 78 Se 0.90237019454013 0.93158109556349 0.02753631332287 78.960 > 23 79 Se 0.09762980545987 0.93158109556349 0.47246368667713 78.960 > 24 80 Se 0.59762980545987 0.93158109556349 0.47246368667713 78.960 > 24 *81 Se 0.27469445068547 0.23810038338820 0.89789510154508 78.960 > 25 82 Se 0.77469445068547 0.23810038338820 0.89789510154508 78.960 > 25 83 Se 0.22530554931453 0.23810038338820 0.60210489845492 78.960 > 26 84 Se 0.72530554931453 0.23810038338820 0.60210489845492 78.960 > 26 85 Se 0.22530554931453 0.76189961661180 0.10210489845492 78.960 > 27 86 Se 0.72530554931453 0.76189961661180 0.10210489845492 78.960 > 27 87 Se 0.27469445068547 0.76189961661180 0.39789510154508 78.960 > 28 88 Se 0.77469445068547 0.76189961661180 0.39789510154508 78.960 > 28 *89 Se 0.25000000000000 0.54011809134908 0.75000000000000 78.960 > 29 90 Se 0.75000000000000 0.54011809134908 0.75000000000000 78.960 > 29 91 Se 0.25000000000000 0.45988190865092 0.25000000000000 78.960 > 30 92 Se 0.75000000000000 0.45988190865092 0.25000000000000 78.960 > 30 93 Se 0.43957126069602 0.37202015250575 0.82015625277663 78.960 > 17 94 Se 0.93957126069602 0.37202015250575 0.82015625277663 78.960 > 17 95 Se 0.06042873930398 0.37202015250575 0.67984374722337 78.960 > 18 96 Se 0.56042873930398 0.37202015250575 0.67984374722337 78.960 > 18 97 Se 0.06042873930398 0.62797984749424 0.17984374722337 78.960 > 19 98 Se 0.56042873930398 0.62797984749424 0.17984374722337 78.960 > 19 99 Se 0.43957126069602 0.62797984749424 0.32015625277663 78.960 > 20 100 Se 0.93957126069602 0.62797984749424 0.32015625277663 78.960 > 20 101 Se 0.34762980545987 0.56841890443651 0.97246368667713 78.960 > 21 102 Se 0.84762980545987 0.56841890443651 0.97246368667713 78.960 > 21 103 Se 0.15237019454013 0.56841890443651 0.52753631332287 78.960 > 22 104 Se 0.65237019454013 0.56841890443651 0.52753631332287 78.960 > 22 105 Se 0.15237019454013 0.43158109556349 0.02753631332287 78.960 > 23 106 Se 0.65237019454013 0.43158109556349 0.02753631332287 78.960 > 23 107 Se 0.34762980545987 0.43158109556349 0.47246368667713 78.960 > 24 108 Se 0.84762980545987 0.43158109556349 0.47246368667713 78.960 > 24 109 Se 0.02469445068547 0.73810038338820 0.89789510154508 78.960 > 25 110 Se 0.52469445068547 0.73810038338820 0.89789510154508 78.960 > 25 111 Se 0.47530554931453 0.73810038338820 0.60210489845492 78.960 > 26 112 Se 0.97530554931453 0.73810038338820 0.60210489845492 78.960 > 26 113 Se 0.47530554931453 0.26189961661180 0.10210489845492 78.960 > 27 114 Se 0.97530554931453 0.26189961661180 0.10210489845492 78.960 > 27 115 Se 0.02469445068547 0.26189961661180 0.39789510154508 78.960 > 28 116 Se 0.52469445068547 0.26189961661180 0.39789510154508 78.960 > 28 117 Se 0.00000000000000 0.04011809134908 0.75000000000000 78.960 > 29 118 Se 0.50000000000000 0.04011809134908 0.75000000000000 78.960 > 29 119 Se 0.00000000000000 0.95988190865092 0.25000000000000 78.960 > 30 120 Se 0.50000000000000 0.95988190865092 0.25000000000000 78.960 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.6110934 0.0000000 -0.1956883 0.0000000 5.0767098 0.0000000 -0.1956925 0.0000000 5.3520026 -------------------------- Born effective charges -------------------------- 1 Na 1.0931435 0.3024528 0.1660382 0.3265103 1.3190101 -0.2802990 0.3698594 -0.2247764 1.1796597 2 Na 1.0931435 -0.3024528 0.1660382 -0.3265103 1.3190101 0.2802990 0.3698594 0.2247764 1.1796597 3 Na 1.0743005 -0.2171307 -0.0705865 -0.3788461 1.0569776 -0.2265704 -0.2432466 -0.1647898 1.1761354 4 Na 1.0743005 0.2171307 -0.0705865 0.3788461 1.0569776 0.2265704 -0.2432466 0.1647898 1.1761354 5 Na 1.0743005 -0.2171307 -0.0705865 -0.3788461 1.0569776 -0.2265704 -0.2432466 -0.1647898 1.1761354 6 Na 1.0743005 0.2171307 -0.0705865 0.3788461 1.0569776 0.2265704 -0.2432466 0.1647898 1.1761354 7 Na 0.9248364 0.0000000 -0.0793035 0.0000000 1.2237724 0.0000000 -0.0620280 0.0000000 1.0483225 8 Na 0.9248364 0.0000000 -0.0793035 0.0000000 1.2237724 0.0000000 -0.0620280 0.0000000 1.0483225 9 Na 1.3848584 -0.0258849 0.0284912 -0.1809079 1.2422863 -0.0130938 0.0941929 -0.2443272 1.3186435 10 Na 1.3848584 0.0258849 0.0284912 0.1809079 1.2422863 0.0130938 0.0941929 0.2443272 1.3186435 11 Na 1.3848584 -0.0258849 0.0284912 -0.1809079 1.2422863 -0.0130938 0.0941929 -0.2443272 1.3186435 12 Na 1.3848584 0.0258849 0.0284912 0.1809079 1.2422863 0.0130938 0.0941929 0.2443272 1.3186435 13 Ge 2.7758202 -0.3463776 0.1884561 -0.0252596 2.3161555 0.1851224 -0.0289280 -0.4713922 2.4267391 14 Ge 2.7758202 0.3463776 0.1884561 0.0252596 2.3161555 -0.1851224 -0.0289280 0.4713922 2.4267391 15 Ge 2.7758202 -0.3463776 0.1884561 -0.0252596 2.3161555 0.1851224 -0.0289280 -0.4713922 2.4267391 16 Ge 2.7758202 0.3463776 0.1884561 0.0252596 2.3161555 -0.1851224 -0.0289280 0.4713922 2.4267391 17 Se -2.5277022 0.3182703 0.2286386 0.2026885 -1.4104268 -0.0671934 0.1097701 -0.0467306 -1.4120255 18 Se -2.5277022 -0.3182703 0.2286386 -0.2026885 -1.4104268 0.0671934 0.1097701 0.0467306 -1.4120255 19 Se -2.5277022 0.3182703 0.2286386 0.2026885 -1.4104268 -0.0671934 0.1097701 -0.0467306 -1.4120255 20 Se -2.5277022 -0.3182703 0.2286386 -0.2026885 -1.4104268 0.0671934 0.1097701 0.0467306 -1.4120255 21 Se -1.3593124 -0.0035053 -0.1644934 -0.0349550 -1.8065587 -0.4770142 -0.0419727 -0.5320618 -2.3583499 22 Se -1.3593124 0.0035053 -0.1644934 0.0349550 -1.8065587 0.4770142 -0.0419727 0.5320618 -2.3583499 23 Se -1.3593124 -0.0035053 -0.1644934 -0.0349550 -1.8065587 -0.4770142 -0.0419727 -0.5320618 -2.3583499 24 Se -1.3593124 0.0035053 -0.1644934 0.0349550 -1.8065587 0.4770142 -0.0419727 0.5320618 -2.3583499 25 Se -1.6038367 -0.4419885 0.1107858 -0.3464607 -2.0043225 0.2592770 0.2775691 0.4224100 -1.4290416 26 Se -1.6038367 0.4419885 0.1107858 0.3464607 -2.0043225 -0.2592770 0.2775691 -0.4224100 -1.4290416 27 Se -1.6038367 -0.4419885 0.1107858 -0.3464607 -2.0043225 0.2592770 0.2775691 0.4224100 -1.4290416 28 Se -1.6038367 0.4419885 0.1107858 0.3464607 -2.0043225 -0.2592770 0.2775691 -0.4224100 -1.4290416 29 Se -1.5062355 0.0000000 -0.7293186 0.0000000 -1.3310051 0.0000000 -0.6426012 0.0000000 -1.6721842 30 Se -1.5062355 0.0000000 -0.7293186 0.0000000 -1.3310051 0.0000000 -0.6426012 0.0000000 -1.6721842 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 19494/19494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4198 Number of blocks in projector: 4198 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: 910 Use submatrix version of eigh solver. (1) Block: 500 / 910 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 910 / 910 (1) 399 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 894 Use submatrix version of eigh solver. (1) Block: 500 / 894 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 894 / 894 (1) 383 eigenvectors found. (1) Complementary block size: 25 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 894 Use submatrix version of eigh solver. (1) Block: 500 / 894 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 894 / 894 (1) 383 eigenvectors found. (1) Complementary block size: 25 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 500 Use submatrix version of eigh solver. (1) Block: 500 / 500 (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) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 500 Use submatrix version of eigh solver. (1) Block: 500 / 500 (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) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 500 Use submatrix version of eigh solver. (1) Block: 500 / 500 (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) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4198, 4126), data: False |-- (500, 491), data: False |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (500, 491), data: False |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (500, 491), data: False |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (894, 880), data: False |-- (894, 11), data: (894, 25) @ (25, 11) |-- (394, 383), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (894, 880), data: False |-- (894, 11), data: (894, 25) @ (25, 11) |-- (394, 383), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (910, 893), data: False |-- (910, 11), data: (910, 28) @ (28, 11) |-- (410, 399), data: True |-- (500, 483), data: False |-- (500, 15), data: (500, 32) @ (32, 15) |-- (250, 235), data: True |-- (250, 233), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.014 Solver_block: 100 / 960 - Time: 2.090 Solver_block: 200 / 960 - Time: 3.123 Solver_block: 300 / 960 - Time: 1.080 Solver_block: 400 / 960 - Time: 2.505 Solver_block: 500 / 960 - Time: 1.864 Solver_block: 600 / 960 - Time: 2.067 Solver_block: 700 / 960 - Time: 1.100 Solver_block: 800 / 960 - Time: 1.951 Solver_block: 900 / 960 - Time: 1.061 Solver_block: 960 / 960 - Time: 0.843 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 18.340 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 360/360 Permutation basis: 19494/19494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4198 Number of blocks in projector: 4198 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: 910 Use submatrix version of eigh solver. (1) Block: 500 / 910 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 910 / 910 (1) 399 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 894 Use submatrix version of eigh solver. (1) Block: 500 / 894 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 894 / 894 (1) 383 eigenvectors found. (1) Complementary block size: 25 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 894 Use submatrix version of eigh solver. (1) Block: 500 / 894 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 894 / 894 (1) 383 eigenvectors found. (1) Complementary block size: 25 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 500 Use submatrix version of eigh solver. (1) Block: 500 / 500 (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) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 500 Use submatrix version of eigh solver. (1) Block: 500 / 500 (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) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 500 Use submatrix version of eigh solver. (1) Block: 500 / 500 (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) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4198, 4126), data: False |-- (500, 491), data: False |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (500, 491), data: False |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (500, 491), data: False |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (894, 880), data: False |-- (894, 11), data: (894, 25) @ (25, 11) |-- (394, 383), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (894, 880), data: False |-- (894, 11), data: (894, 25) @ (25, 11) |-- (394, 383), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (910, 893), data: False |-- (910, 11), data: (910, 28) @ (28, 11) |-- (410, 399), data: True |-- (500, 483), data: False |-- (500, 15), data: (500, 32) @ (32, 15) |-- (250, 235), data: True |-- (250, 233), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:08:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:08:32]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.660517895045595 -5.450660070000001 0.000000000000000 b 4.660517895045595 5.450660070000001 0.000000000000000 c -3.802528223853569 0.000000000000000 15.284008179979660 Atomic positions (fractional): 1 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 2 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 3 Na 0.73489392677431 0.02413237709861 0.92515717204226 22.990 4 Na 0.97586762290139 0.26510607322569 0.57484282795774 22.990 5 Na 0.26510607322569 0.97586762290139 0.07484282795774 22.990 6 Na 0.02413237709861 0.73489392677431 0.42515717204226 22.990 7 Na 0.41709073605796 0.58290926394204 0.75000000000000 22.990 8 Na 0.58290926394204 0.41709073605796 0.25000000000000 22.990 9 Na 0.49487345976406 0.05251435749326 0.64061359352722 22.990 10 Na 0.94748564250673 0.50512654023594 0.85938640647278 22.990 11 Na 0.50512654023594 0.94748564250673 0.35938640647278 22.990 12 Na 0.05251435749326 0.49487345976406 0.14061359352722 22.990 13 Ge 0.24130221514628 0.07612955342616 0.86151780269154 72.640 14 Ge 0.92387044657384 0.75869778485372 0.63848219730846 72.640 15 Ge 0.75869778485372 0.92387044657384 0.13848219730846 72.640 16 Ge 0.07612955342615 0.24130221514628 0.36151780269154 72.640 17 Se 0.50712236888628 0.25116267389779 0.82015625277663 78.960 18 Se 0.74883732610221 0.49287763111372 0.67984374722337 78.960 19 Se 0.49287763111372 0.74883732610221 0.17984374722337 78.960 20 Se 0.25116267389779 0.50712236888628 0.32015625277663 78.960 21 Se 0.12684070648324 0.26367851535625 0.97246368667713 78.960 22 Se 0.73632148464375 0.87315929351676 0.52753631332287 78.960 23 Se 0.87315929351676 0.73632148464375 0.02753631332287 78.960 24 Se 0.26367851535625 0.12684070648324 0.47246368667713 78.960 25 Se 0.31128851798273 0.78748928475913 0.89789510154508 78.960 26 Se 0.21251071524087 0.68871148201727 0.60210489845492 78.960 27 Se 0.68871148201727 0.21251071524087 0.10210489845492 78.960 28 Se 0.78748928475913 0.31128851798273 0.39789510154508 78.960 29 Se 0.95988190865092 0.04011809134908 0.75000000000000 78.960 30 Se 0.04011809134908 0.95988190865092 0.25000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.642071580182378 0.000000000000000 0.000000000000000 b 0.000000000000000 10.901320140000001 0.000000000000000 c -3.802528223853569 0.000000000000000 15.284008179979660 Atomic positions (fractional): 1 Na 0.25000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.75000000000000 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.25000000000000 0.00000000000000 0.50000000000000 22.990 > 3 4 Na 0.75000000000000 0.00000000000000 0.50000000000000 22.990 > 3 5 Na 0.18975657596823 0.64461922516215 0.92515717204226 22.990 > 5 6 Na 0.68975657596823 0.64461922516215 0.92515717204226 22.990 > 5 7 Na 0.31024342403177 0.64461922516215 0.57484282795774 22.990 > 7 8 Na 0.81024342403177 0.64461922516215 0.57484282795774 22.990 > 7 9 Na 0.31024342403177 0.35538077483785 0.07484282795774 22.990 > 9 10 Na 0.81024342403177 0.35538077483785 0.07484282795774 22.990 > 9 11 Na 0.18975657596823 0.35538077483785 0.42515717204226 22.990 > 11 12 Na 0.68975657596823 0.35538077483785 0.42515717204226 22.990 > 11 13 Na 0.25000000000000 0.08290926394204 0.75000000000000 22.990 > 13 14 Na 0.75000000000000 0.08290926394204 0.75000000000000 22.990 > 13 15 Na 0.25000000000000 0.91709073605796 0.25000000000000 22.990 > 15 16 Na 0.75000000000000 0.91709073605796 0.25000000000000 22.990 > 15 17 Na 0.13684695431433 0.77882044886460 0.64061359352722 22.990 > 17 18 Na 0.63684695431433 0.77882044886460 0.64061359352722 22.990 > 17 19 Na 0.36315304568567 0.77882044886460 0.85938640647278 22.990 > 19 20 Na 0.86315304568567 0.77882044886460 0.85938640647278 22.990 > 19 21 Na 0.36315304568567 0.22117955113540 0.35938640647278 22.990 > 21 22 Na 0.86315304568567 0.22117955113540 0.35938640647278 22.990 > 21 23 Na 0.13684695431433 0.22117955113540 0.14061359352722 22.990 > 23 24 Na 0.63684695431433 0.22117955113540 0.14061359352722 22.990 > 23 25 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 1 26 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 27 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 3 28 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 3 29 Na 0.43975657596823 0.14461922516215 0.92515717204226 22.990 > 5 30 Na 0.93975657596823 0.14461922516215 0.92515717204226 22.990 > 5 31 Na 0.06024342403177 0.14461922516215 0.57484282795774 22.990 > 7 32 Na 0.56024342403177 0.14461922516215 0.57484282795774 22.990 > 7 33 Na 0.06024342403177 0.85538077483785 0.07484282795774 22.990 > 9 34 Na 0.56024342403177 0.85538077483785 0.07484282795774 22.990 > 9 35 Na 0.43975657596823 0.85538077483785 0.42515717204226 22.990 > 11 36 Na 0.93975657596823 0.85538077483785 0.42515717204226 22.990 > 11 37 Na 0.00000000000000 0.58290926394204 0.75000000000000 22.990 > 13 38 Na 0.50000000000000 0.58290926394204 0.75000000000000 22.990 > 13 39 Na 0.00000000000000 0.41709073605796 0.25000000000000 22.990 > 15 40 Na 0.50000000000000 0.41709073605796 0.25000000000000 22.990 > 15 41 Na 0.38684695431433 0.27882044886460 0.64061359352722 22.990 > 17 42 Na 0.88684695431433 0.27882044886460 0.64061359352722 22.990 > 17 43 Na 0.11315304568567 0.27882044886460 0.85938640647278 22.990 > 19 44 Na 0.61315304568567 0.27882044886460 0.85938640647278 22.990 > 19 45 Na 0.11315304568567 0.72117955113540 0.35938640647278 22.990 > 21 46 Na 0.61315304568567 0.72117955113540 0.35938640647278 22.990 > 21 47 Na 0.38684695431433 0.72117955113540 0.14061359352722 22.990 > 23 48 Na 0.88684695431433 0.72117955113540 0.14061359352722 22.990 > 23 49 Ge 0.07935794214311 0.91741366913994 0.86151780269154 72.640 > 49 50 Ge 0.57935794214311 0.91741366913994 0.86151780269154 72.640 > 49 51 Ge 0.42064205785689 0.91741366913994 0.63848219730846 72.640 > 51 52 Ge 0.92064205785689 0.91741366913994 0.63848219730846 72.640 > 51 53 Ge 0.42064205785689 0.08258633086006 0.13848219730846 72.640 > 53 54 Ge 0.92064205785689 0.08258633086006 0.13848219730846 72.640 > 53 55 Ge 0.07935794214311 0.08258633086006 0.36151780269154 72.640 > 55 56 Ge 0.57935794214311 0.08258633086006 0.36151780269154 72.640 > 55 57 Ge 0.32935794214311 0.41741366913994 0.86151780269154 72.640 > 49 58 Ge 0.82935794214311 0.41741366913994 0.86151780269154 72.640 > 49 59 Ge 0.17064205785689 0.41741366913994 0.63848219730846 72.640 > 51 60 Ge 0.67064205785689 0.41741366913994 0.63848219730846 72.640 > 51 61 Ge 0.17064205785689 0.58258633086006 0.13848219730846 72.640 > 53 62 Ge 0.67064205785689 0.58258633086006 0.13848219730846 72.640 > 53 63 Ge 0.32935794214311 0.58258633086006 0.36151780269154 72.640 > 55 64 Ge 0.82935794214311 0.58258633086006 0.36151780269154 72.640 > 55 65 Se 0.18957126069602 0.87202015250576 0.82015625277663 78.960 > 65 66 Se 0.68957126069602 0.87202015250576 0.82015625277663 78.960 > 65 67 Se 0.31042873930398 0.87202015250576 0.67984374722337 78.960 > 67 68 Se 0.81042873930398 0.87202015250576 0.67984374722337 78.960 > 67 69 Se 0.31042873930398 0.12797984749425 0.17984374722337 78.960 > 69 70 Se 0.81042873930398 0.12797984749425 0.17984374722337 78.960 > 69 71 Se 0.18957126069602 0.12797984749425 0.32015625277663 78.960 > 71 72 Se 0.68957126069602 0.12797984749425 0.32015625277663 78.960 > 71 73 Se 0.09762980545987 0.06841890443651 0.97246368667713 78.960 > 73 74 Se 0.59762980545987 0.06841890443651 0.97246368667713 78.960 > 73 75 Se 0.40237019454013 0.06841890443651 0.52753631332287 78.960 > 75 76 Se 0.90237019454013 0.06841890443651 0.52753631332287 78.960 > 75 77 Se 0.40237019454013 0.93158109556349 0.02753631332287 78.960 > 77 78 Se 0.90237019454013 0.93158109556349 0.02753631332287 78.960 > 77 79 Se 0.09762980545987 0.93158109556349 0.47246368667713 78.960 > 79 80 Se 0.59762980545987 0.93158109556349 0.47246368667713 78.960 > 79 81 Se 0.27469445068547 0.23810038338820 0.89789510154508 78.960 > 81 82 Se 0.77469445068547 0.23810038338820 0.89789510154508 78.960 > 81 83 Se 0.22530554931453 0.23810038338820 0.60210489845492 78.960 > 83 84 Se 0.72530554931453 0.23810038338820 0.60210489845492 78.960 > 83 85 Se 0.22530554931453 0.76189961661180 0.10210489845492 78.960 > 85 86 Se 0.72530554931453 0.76189961661180 0.10210489845492 78.960 > 85 87 Se 0.27469445068547 0.76189961661180 0.39789510154508 78.960 > 87 88 Se 0.77469445068547 0.76189961661180 0.39789510154508 78.960 > 87 89 Se 0.25000000000000 0.54011809134908 0.75000000000000 78.960 > 89 90 Se 0.75000000000000 0.54011809134908 0.75000000000000 78.960 > 89 91 Se 0.25000000000000 0.45988190865092 0.25000000000000 78.960 > 91 92 Se 0.75000000000000 0.45988190865092 0.25000000000000 78.960 > 91 93 Se 0.43957126069602 0.37202015250575 0.82015625277663 78.960 > 65 94 Se 0.93957126069602 0.37202015250575 0.82015625277663 78.960 > 65 95 Se 0.06042873930398 0.37202015250575 0.67984374722337 78.960 > 67 96 Se 0.56042873930398 0.37202015250575 0.67984374722337 78.960 > 67 97 Se 0.06042873930398 0.62797984749424 0.17984374722337 78.960 > 69 98 Se 0.56042873930398 0.62797984749424 0.17984374722337 78.960 > 69 99 Se 0.43957126069602 0.62797984749424 0.32015625277663 78.960 > 71 100 Se 0.93957126069602 0.62797984749424 0.32015625277663 78.960 > 71 101 Se 0.34762980545987 0.56841890443651 0.97246368667713 78.960 > 73 102 Se 0.84762980545987 0.56841890443651 0.97246368667713 78.960 > 73 103 Se 0.15237019454013 0.56841890443651 0.52753631332287 78.960 > 75 104 Se 0.65237019454013 0.56841890443651 0.52753631332287 78.960 > 75 105 Se 0.15237019454013 0.43158109556349 0.02753631332287 78.960 > 77 106 Se 0.65237019454013 0.43158109556349 0.02753631332287 78.960 > 77 107 Se 0.34762980545987 0.43158109556349 0.47246368667713 78.960 > 79 108 Se 0.84762980545987 0.43158109556349 0.47246368667713 78.960 > 79 109 Se 0.02469445068547 0.73810038338820 0.89789510154508 78.960 > 81 110 Se 0.52469445068547 0.73810038338820 0.89789510154508 78.960 > 81 111 Se 0.47530554931453 0.73810038338820 0.60210489845492 78.960 > 83 112 Se 0.97530554931453 0.73810038338820 0.60210489845492 78.960 > 83 113 Se 0.47530554931453 0.26189961661180 0.10210489845492 78.960 > 85 114 Se 0.97530554931453 0.26189961661180 0.10210489845492 78.960 > 85 115 Se 0.02469445068547 0.26189961661180 0.39789510154508 78.960 > 87 116 Se 0.52469445068547 0.26189961661180 0.39789510154508 78.960 > 87 117 Se 0.00000000000000 0.04011809134908 0.75000000000000 78.960 > 89 118 Se 0.50000000000000 0.04011809134908 0.75000000000000 78.960 > 89 119 Se 0.00000000000000 0.95988190865092 0.25000000000000 78.960 > 91 120 Se 0.50000000000000 0.95988190865092 0.25000000000000 78.960 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.6110934 0.0000000 -0.1956883 0.0000000 5.0767098 0.0000000 -0.1956925 0.0000000 5.3520026 -------------------------- Born effective charges -------------------------- 1 Na 1.0931435 0.3024528 0.1660382 0.3265103 1.3190101 -0.2802990 0.3698594 -0.2247764 1.1796597 2 Na 1.0931435 -0.3024528 0.1660382 -0.3265103 1.3190101 0.2802990 0.3698594 0.2247764 1.1796597 3 Na 1.0743005 -0.2171307 -0.0705865 -0.3788461 1.0569776 -0.2265704 -0.2432466 -0.1647898 1.1761354 4 Na 1.0743005 0.2171307 -0.0705865 0.3788461 1.0569776 0.2265704 -0.2432466 0.1647898 1.1761354 5 Na 1.0743005 -0.2171307 -0.0705865 -0.3788461 1.0569776 -0.2265704 -0.2432466 -0.1647898 1.1761354 6 Na 1.0743005 0.2171307 -0.0705865 0.3788461 1.0569776 0.2265704 -0.2432466 0.1647898 1.1761354 7 Na 0.9248364 0.0000000 -0.0793035 0.0000000 1.2237724 0.0000000 -0.0620280 0.0000000 1.0483225 8 Na 0.9248364 0.0000000 -0.0793035 0.0000000 1.2237724 0.0000000 -0.0620280 0.0000000 1.0483225 9 Na 1.3848584 -0.0258849 0.0284912 -0.1809079 1.2422863 -0.0130938 0.0941929 -0.2443272 1.3186435 10 Na 1.3848584 0.0258849 0.0284912 0.1809079 1.2422863 0.0130938 0.0941929 0.2443272 1.3186435 11 Na 1.3848584 -0.0258849 0.0284912 -0.1809079 1.2422863 -0.0130938 0.0941929 -0.2443272 1.3186435 12 Na 1.3848584 0.0258849 0.0284912 0.1809079 1.2422863 0.0130938 0.0941929 0.2443272 1.3186435 13 Ge 2.7758202 -0.3463776 0.1884561 -0.0252596 2.3161555 0.1851224 -0.0289280 -0.4713922 2.4267391 14 Ge 2.7758202 0.3463776 0.1884561 0.0252596 2.3161555 -0.1851224 -0.0289280 0.4713922 2.4267391 15 Ge 2.7758202 -0.3463776 0.1884561 -0.0252596 2.3161555 0.1851224 -0.0289280 -0.4713922 2.4267391 16 Ge 2.7758202 0.3463776 0.1884561 0.0252596 2.3161555 -0.1851224 -0.0289280 0.4713922 2.4267391 17 Se -2.5277022 0.3182703 0.2286386 0.2026885 -1.4104268 -0.0671934 0.1097701 -0.0467306 -1.4120255 18 Se -2.5277022 -0.3182703 0.2286386 -0.2026885 -1.4104268 0.0671934 0.1097701 0.0467306 -1.4120255 19 Se -2.5277022 0.3182703 0.2286386 0.2026885 -1.4104268 -0.0671934 0.1097701 -0.0467306 -1.4120255 20 Se -2.5277022 -0.3182703 0.2286386 -0.2026885 -1.4104268 0.0671934 0.1097701 0.0467306 -1.4120255 21 Se -1.3593124 -0.0035053 -0.1644934 -0.0349550 -1.8065587 -0.4770142 -0.0419727 -0.5320618 -2.3583499 22 Se -1.3593124 0.0035053 -0.1644934 0.0349550 -1.8065587 0.4770142 -0.0419727 0.5320618 -2.3583499 23 Se -1.3593124 -0.0035053 -0.1644934 -0.0349550 -1.8065587 -0.4770142 -0.0419727 -0.5320618 -2.3583499 24 Se -1.3593124 0.0035053 -0.1644934 0.0349550 -1.8065587 0.4770142 -0.0419727 0.5320618 -2.3583499 25 Se -1.6038367 -0.4419885 0.1107858 -0.3464607 -2.0043225 0.2592770 0.2775691 0.4224100 -1.4290416 26 Se -1.6038367 0.4419885 0.1107858 0.3464607 -2.0043225 -0.2592770 0.2775691 -0.4224100 -1.4290416 27 Se -1.6038367 -0.4419885 0.1107858 -0.3464607 -2.0043225 0.2592770 0.2775691 0.4224100 -1.4290416 28 Se -1.6038367 0.4419885 0.1107858 0.3464607 -2.0043225 -0.2592770 0.2775691 -0.4224100 -1.4290416 29 Se -1.5062355 0.0000000 -0.7293186 0.0000000 -1.3310051 0.0000000 -0.6426012 0.0000000 -1.6721842 30 Se -1.5062355 0.0000000 -0.7293186 0.0000000 -1.3310051 0.0000000 -0.6426012 0.0000000 -1.6721842 ---------------------------------------------------------------------------- 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] [-0.0024 0.0000 0.0097] [ 0.0024 0.0000 -0.0097] 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] [-0.0024 0.0000 0.0097] [ 0.0024 0.0000 -0.0097] Computing fc3[ 13, 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] [-0.0024 0.0000 0.0097] [ 0.0024 0.0000 -0.0097] 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] [-0.0024 0.0000 0.0097] [ 0.0024 0.0000 -0.0097] 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] [-0.0024 0.0000 0.0097] [ 0.0024 0.0000 -0.0097] 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] [-0.0024 0.0000 0.0097] [ 0.0024 0.0000 -0.0097] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0024 0.0000 0.0097] [ 0.0024 0.0000 -0.0097] 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] [-0.0024 0.0000 0.0097] [ 0.0024 0.0000 -0.0097] 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] [-0.0024 0.0000 0.0097] [ 0.0024 0.0000 -0.0097] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) 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 04:09:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:09:17]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.660517895045595 -5.450660070000001 0.000000000000000 b 4.660517895045595 5.450660070000001 0.000000000000000 c -3.802528223853569 0.000000000000000 15.284008179979660 Atomic positions (fractional): 1 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 2 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 3 Na 0.73489392677431 0.02413237709861 0.92515717204226 22.990 4 Na 0.97586762290139 0.26510607322569 0.57484282795774 22.990 5 Na 0.26510607322569 0.97586762290139 0.07484282795774 22.990 6 Na 0.02413237709861 0.73489392677431 0.42515717204226 22.990 7 Na 0.41709073605796 0.58290926394204 0.75000000000000 22.990 8 Na 0.58290926394204 0.41709073605796 0.25000000000000 22.990 9 Na 0.49487345976406 0.05251435749326 0.64061359352722 22.990 10 Na 0.94748564250673 0.50512654023594 0.85938640647278 22.990 11 Na 0.50512654023594 0.94748564250673 0.35938640647278 22.990 12 Na 0.05251435749326 0.49487345976406 0.14061359352722 22.990 13 Ge 0.24130221514628 0.07612955342616 0.86151780269154 72.640 14 Ge 0.92387044657384 0.75869778485372 0.63848219730846 72.640 15 Ge 0.75869778485372 0.92387044657384 0.13848219730846 72.640 16 Ge 0.07612955342615 0.24130221514628 0.36151780269154 72.640 17 Se 0.50712236888628 0.25116267389779 0.82015625277663 78.960 18 Se 0.74883732610221 0.49287763111372 0.67984374722337 78.960 19 Se 0.49287763111372 0.74883732610221 0.17984374722337 78.960 20 Se 0.25116267389779 0.50712236888628 0.32015625277663 78.960 21 Se 0.12684070648324 0.26367851535625 0.97246368667713 78.960 22 Se 0.73632148464375 0.87315929351676 0.52753631332287 78.960 23 Se 0.87315929351676 0.73632148464375 0.02753631332287 78.960 24 Se 0.26367851535625 0.12684070648324 0.47246368667713 78.960 25 Se 0.31128851798273 0.78748928475913 0.89789510154508 78.960 26 Se 0.21251071524087 0.68871148201727 0.60210489845492 78.960 27 Se 0.68871148201727 0.21251071524087 0.10210489845492 78.960 28 Se 0.78748928475913 0.31128851798273 0.39789510154508 78.960 29 Se 0.95988190865092 0.04011809134908 0.75000000000000 78.960 30 Se 0.04011809134908 0.95988190865092 0.25000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.642071580182378 0.000000000000000 0.000000000000000 b 0.000000000000000 10.901320140000001 0.000000000000000 c -3.802528223853569 0.000000000000000 15.284008179979660 Atomic positions (fractional): 1 Na 0.25000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.75000000000000 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.25000000000000 0.00000000000000 0.50000000000000 22.990 > 3 4 Na 0.75000000000000 0.00000000000000 0.50000000000000 22.990 > 3 5 Na 0.18975657596823 0.64461922516215 0.92515717204226 22.990 > 5 6 Na 0.68975657596823 0.64461922516215 0.92515717204226 22.990 > 5 7 Na 0.31024342403177 0.64461922516215 0.57484282795774 22.990 > 7 8 Na 0.81024342403177 0.64461922516215 0.57484282795774 22.990 > 7 9 Na 0.31024342403177 0.35538077483785 0.07484282795774 22.990 > 9 10 Na 0.81024342403177 0.35538077483785 0.07484282795774 22.990 > 9 11 Na 0.18975657596823 0.35538077483785 0.42515717204226 22.990 > 11 12 Na 0.68975657596823 0.35538077483785 0.42515717204226 22.990 > 11 13 Na 0.25000000000000 0.08290926394204 0.75000000000000 22.990 > 13 14 Na 0.75000000000000 0.08290926394204 0.75000000000000 22.990 > 13 15 Na 0.25000000000000 0.91709073605796 0.25000000000000 22.990 > 15 16 Na 0.75000000000000 0.91709073605796 0.25000000000000 22.990 > 15 17 Na 0.13684695431433 0.77882044886460 0.64061359352722 22.990 > 17 18 Na 0.63684695431433 0.77882044886460 0.64061359352722 22.990 > 17 19 Na 0.36315304568567 0.77882044886460 0.85938640647278 22.990 > 19 20 Na 0.86315304568567 0.77882044886460 0.85938640647278 22.990 > 19 21 Na 0.36315304568567 0.22117955113540 0.35938640647278 22.990 > 21 22 Na 0.86315304568567 0.22117955113540 0.35938640647278 22.990 > 21 23 Na 0.13684695431433 0.22117955113540 0.14061359352722 22.990 > 23 24 Na 0.63684695431433 0.22117955113540 0.14061359352722 22.990 > 23 25 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 1 26 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 27 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 3 28 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 3 29 Na 0.43975657596823 0.14461922516215 0.92515717204226 22.990 > 5 30 Na 0.93975657596823 0.14461922516215 0.92515717204226 22.990 > 5 31 Na 0.06024342403177 0.14461922516215 0.57484282795774 22.990 > 7 32 Na 0.56024342403177 0.14461922516215 0.57484282795774 22.990 > 7 33 Na 0.06024342403177 0.85538077483785 0.07484282795774 22.990 > 9 34 Na 0.56024342403177 0.85538077483785 0.07484282795774 22.990 > 9 35 Na 0.43975657596823 0.85538077483785 0.42515717204226 22.990 > 11 36 Na 0.93975657596823 0.85538077483785 0.42515717204226 22.990 > 11 37 Na 0.00000000000000 0.58290926394204 0.75000000000000 22.990 > 13 38 Na 0.50000000000000 0.58290926394204 0.75000000000000 22.990 > 13 39 Na 0.00000000000000 0.41709073605796 0.25000000000000 22.990 > 15 40 Na 0.50000000000000 0.41709073605796 0.25000000000000 22.990 > 15 41 Na 0.38684695431433 0.27882044886460 0.64061359352722 22.990 > 17 42 Na 0.88684695431433 0.27882044886460 0.64061359352722 22.990 > 17 43 Na 0.11315304568567 0.27882044886460 0.85938640647278 22.990 > 19 44 Na 0.61315304568567 0.27882044886460 0.85938640647278 22.990 > 19 45 Na 0.11315304568567 0.72117955113540 0.35938640647278 22.990 > 21 46 Na 0.61315304568567 0.72117955113540 0.35938640647278 22.990 > 21 47 Na 0.38684695431433 0.72117955113540 0.14061359352722 22.990 > 23 48 Na 0.88684695431433 0.72117955113540 0.14061359352722 22.990 > 23 49 Ge 0.07935794214311 0.91741366913994 0.86151780269154 72.640 > 49 50 Ge 0.57935794214311 0.91741366913994 0.86151780269154 72.640 > 49 51 Ge 0.42064205785689 0.91741366913994 0.63848219730846 72.640 > 51 52 Ge 0.92064205785689 0.91741366913994 0.63848219730846 72.640 > 51 53 Ge 0.42064205785689 0.08258633086006 0.13848219730846 72.640 > 53 54 Ge 0.92064205785689 0.08258633086006 0.13848219730846 72.640 > 53 55 Ge 0.07935794214311 0.08258633086006 0.36151780269154 72.640 > 55 56 Ge 0.57935794214311 0.08258633086006 0.36151780269154 72.640 > 55 57 Ge 0.32935794214311 0.41741366913994 0.86151780269154 72.640 > 49 58 Ge 0.82935794214311 0.41741366913994 0.86151780269154 72.640 > 49 59 Ge 0.17064205785689 0.41741366913994 0.63848219730846 72.640 > 51 60 Ge 0.67064205785689 0.41741366913994 0.63848219730846 72.640 > 51 61 Ge 0.17064205785689 0.58258633086006 0.13848219730846 72.640 > 53 62 Ge 0.67064205785689 0.58258633086006 0.13848219730846 72.640 > 53 63 Ge 0.32935794214311 0.58258633086006 0.36151780269154 72.640 > 55 64 Ge 0.82935794214311 0.58258633086006 0.36151780269154 72.640 > 55 65 Se 0.18957126069602 0.87202015250576 0.82015625277663 78.960 > 65 66 Se 0.68957126069602 0.87202015250576 0.82015625277663 78.960 > 65 67 Se 0.31042873930398 0.87202015250576 0.67984374722337 78.960 > 67 68 Se 0.81042873930398 0.87202015250576 0.67984374722337 78.960 > 67 69 Se 0.31042873930398 0.12797984749425 0.17984374722337 78.960 > 69 70 Se 0.81042873930398 0.12797984749425 0.17984374722337 78.960 > 69 71 Se 0.18957126069602 0.12797984749425 0.32015625277663 78.960 > 71 72 Se 0.68957126069602 0.12797984749425 0.32015625277663 78.960 > 71 73 Se 0.09762980545987 0.06841890443651 0.97246368667713 78.960 > 73 74 Se 0.59762980545987 0.06841890443651 0.97246368667713 78.960 > 73 75 Se 0.40237019454013 0.06841890443651 0.52753631332287 78.960 > 75 76 Se 0.90237019454013 0.06841890443651 0.52753631332287 78.960 > 75 77 Se 0.40237019454013 0.93158109556349 0.02753631332287 78.960 > 77 78 Se 0.90237019454013 0.93158109556349 0.02753631332287 78.960 > 77 79 Se 0.09762980545987 0.93158109556349 0.47246368667713 78.960 > 79 80 Se 0.59762980545987 0.93158109556349 0.47246368667713 78.960 > 79 81 Se 0.27469445068547 0.23810038338820 0.89789510154508 78.960 > 81 82 Se 0.77469445068547 0.23810038338820 0.89789510154508 78.960 > 81 83 Se 0.22530554931453 0.23810038338820 0.60210489845492 78.960 > 83 84 Se 0.72530554931453 0.23810038338820 0.60210489845492 78.960 > 83 85 Se 0.22530554931453 0.76189961661180 0.10210489845492 78.960 > 85 86 Se 0.72530554931453 0.76189961661180 0.10210489845492 78.960 > 85 87 Se 0.27469445068547 0.76189961661180 0.39789510154508 78.960 > 87 88 Se 0.77469445068547 0.76189961661180 0.39789510154508 78.960 > 87 89 Se 0.25000000000000 0.54011809134908 0.75000000000000 78.960 > 89 90 Se 0.75000000000000 0.54011809134908 0.75000000000000 78.960 > 89 91 Se 0.25000000000000 0.45988190865092 0.25000000000000 78.960 > 91 92 Se 0.75000000000000 0.45988190865092 0.25000000000000 78.960 > 91 93 Se 0.43957126069602 0.37202015250575 0.82015625277663 78.960 > 65 94 Se 0.93957126069602 0.37202015250575 0.82015625277663 78.960 > 65 95 Se 0.06042873930398 0.37202015250575 0.67984374722337 78.960 > 67 96 Se 0.56042873930398 0.37202015250575 0.67984374722337 78.960 > 67 97 Se 0.06042873930398 0.62797984749424 0.17984374722337 78.960 > 69 98 Se 0.56042873930398 0.62797984749424 0.17984374722337 78.960 > 69 99 Se 0.43957126069602 0.62797984749424 0.32015625277663 78.960 > 71 100 Se 0.93957126069602 0.62797984749424 0.32015625277663 78.960 > 71 101 Se 0.34762980545987 0.56841890443651 0.97246368667713 78.960 > 73 102 Se 0.84762980545987 0.56841890443651 0.97246368667713 78.960 > 73 103 Se 0.15237019454013 0.56841890443651 0.52753631332287 78.960 > 75 104 Se 0.65237019454013 0.56841890443651 0.52753631332287 78.960 > 75 105 Se 0.15237019454013 0.43158109556349 0.02753631332287 78.960 > 77 106 Se 0.65237019454013 0.43158109556349 0.02753631332287 78.960 > 77 107 Se 0.34762980545987 0.43158109556349 0.47246368667713 78.960 > 79 108 Se 0.84762980545987 0.43158109556349 0.47246368667713 78.960 > 79 109 Se 0.02469445068547 0.73810038338820 0.89789510154508 78.960 > 81 110 Se 0.52469445068547 0.73810038338820 0.89789510154508 78.960 > 81 111 Se 0.47530554931453 0.73810038338820 0.60210489845492 78.960 > 83 112 Se 0.97530554931453 0.73810038338820 0.60210489845492 78.960 > 83 113 Se 0.47530554931453 0.26189961661180 0.10210489845492 78.960 > 85 114 Se 0.97530554931453 0.26189961661180 0.10210489845492 78.960 > 85 115 Se 0.02469445068547 0.26189961661180 0.39789510154508 78.960 > 87 116 Se 0.52469445068547 0.26189961661180 0.39789510154508 78.960 > 87 117 Se 0.00000000000000 0.04011809134908 0.75000000000000 78.960 > 89 118 Se 0.50000000000000 0.04011809134908 0.75000000000000 78.960 > 89 119 Se 0.00000000000000 0.95988190865092 0.25000000000000 78.960 > 91 120 Se 0.50000000000000 0.95988190865092 0.25000000000000 78.960 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.6110934 0.0000000 -0.1956883 0.0000000 5.0767098 0.0000000 -0.1956925 0.0000000 5.3520026 -------------------------- Born effective charges -------------------------- 1 Na 1.0931435 0.3024528 0.1660382 0.3265103 1.3190101 -0.2802990 0.3698594 -0.2247764 1.1796597 2 Na 1.0931435 -0.3024528 0.1660382 -0.3265103 1.3190101 0.2802990 0.3698594 0.2247764 1.1796597 3 Na 1.0743005 -0.2171307 -0.0705865 -0.3788461 1.0569776 -0.2265704 -0.2432466 -0.1647898 1.1761354 4 Na 1.0743005 0.2171307 -0.0705865 0.3788461 1.0569776 0.2265704 -0.2432466 0.1647898 1.1761354 5 Na 1.0743005 -0.2171307 -0.0705865 -0.3788461 1.0569776 -0.2265704 -0.2432466 -0.1647898 1.1761354 6 Na 1.0743005 0.2171307 -0.0705865 0.3788461 1.0569776 0.2265704 -0.2432466 0.1647898 1.1761354 7 Na 0.9248364 0.0000000 -0.0793035 0.0000000 1.2237724 0.0000000 -0.0620280 0.0000000 1.0483225 8 Na 0.9248364 0.0000000 -0.0793035 0.0000000 1.2237724 0.0000000 -0.0620280 0.0000000 1.0483225 9 Na 1.3848584 -0.0258849 0.0284912 -0.1809079 1.2422863 -0.0130938 0.0941929 -0.2443272 1.3186435 10 Na 1.3848584 0.0258849 0.0284912 0.1809079 1.2422863 0.0130938 0.0941929 0.2443272 1.3186435 11 Na 1.3848584 -0.0258849 0.0284912 -0.1809079 1.2422863 -0.0130938 0.0941929 -0.2443272 1.3186435 12 Na 1.3848584 0.0258849 0.0284912 0.1809079 1.2422863 0.0130938 0.0941929 0.2443272 1.3186435 13 Ge 2.7758202 -0.3463776 0.1884561 -0.0252596 2.3161555 0.1851224 -0.0289280 -0.4713922 2.4267391 14 Ge 2.7758202 0.3463776 0.1884561 0.0252596 2.3161555 -0.1851224 -0.0289280 0.4713922 2.4267391 15 Ge 2.7758202 -0.3463776 0.1884561 -0.0252596 2.3161555 0.1851224 -0.0289280 -0.4713922 2.4267391 16 Ge 2.7758202 0.3463776 0.1884561 0.0252596 2.3161555 -0.1851224 -0.0289280 0.4713922 2.4267391 17 Se -2.5277022 0.3182703 0.2286386 0.2026885 -1.4104268 -0.0671934 0.1097701 -0.0467306 -1.4120255 18 Se -2.5277022 -0.3182703 0.2286386 -0.2026885 -1.4104268 0.0671934 0.1097701 0.0467306 -1.4120255 19 Se -2.5277022 0.3182703 0.2286386 0.2026885 -1.4104268 -0.0671934 0.1097701 -0.0467306 -1.4120255 20 Se -2.5277022 -0.3182703 0.2286386 -0.2026885 -1.4104268 0.0671934 0.1097701 0.0467306 -1.4120255 21 Se -1.3593124 -0.0035053 -0.1644934 -0.0349550 -1.8065587 -0.4770142 -0.0419727 -0.5320618 -2.3583499 22 Se -1.3593124 0.0035053 -0.1644934 0.0349550 -1.8065587 0.4770142 -0.0419727 0.5320618 -2.3583499 23 Se -1.3593124 -0.0035053 -0.1644934 -0.0349550 -1.8065587 -0.4770142 -0.0419727 -0.5320618 -2.3583499 24 Se -1.3593124 0.0035053 -0.1644934 0.0349550 -1.8065587 0.4770142 -0.0419727 0.5320618 -2.3583499 25 Se -1.6038367 -0.4419885 0.1107858 -0.3464607 -2.0043225 0.2592770 0.2775691 0.4224100 -1.4290416 26 Se -1.6038367 0.4419885 0.1107858 0.3464607 -2.0043225 -0.2592770 0.2775691 -0.4224100 -1.4290416 27 Se -1.6038367 -0.4419885 0.1107858 -0.3464607 -2.0043225 0.2592770 0.2775691 0.4224100 -1.4290416 28 Se -1.6038367 0.4419885 0.1107858 0.3464607 -2.0043225 -0.2592770 0.2775691 -0.4224100 -1.4290416 29 Se -1.5062355 0.0000000 -0.7293186 0.0000000 -1.3310051 0.0000000 -0.6426012 0.0000000 -1.6721842 30 Se -1.5062355 0.0000000 -0.7293186 0.0000000 -1.3310051 0.0000000 -0.6426012 0.0000000 -1.6721842 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 3 ] 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: 301, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 44 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 0.718 ( 0.000 0.000 0.000) 0.000 0.826 ( 0.000 0.000 0.000) 0.000 1.016 ( 0.000 0.000 0.000) 0.000 1.096 ( 0.000 0.000 0.000) 0.000 1.100 ( 0.000 0.000 0.000) 0.000 1.242 ( 0.000 0.000 0.000) 0.000 1.298 ( 0.000 0.000 0.000) 0.000 1.423 ( 0.000 0.000 0.000) 0.000 1.651 ( 0.000 0.000 0.000) 0.000 1.656 ( 0.000 0.000 0.000) 0.000 1.753 ( 0.000 0.000 0.000) 0.000 1.816 ( 0.000 0.000 0.000) 0.000 1.979 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.026 ( 0.000 0.000 0.000) 0.000 2.046 ( 0.000 0.000 0.000) 0.000 2.145 ( 0.000 0.000 0.000) 0.000 2.175 ( 0.000 0.000 0.000) 0.000 2.252 ( 0.000 0.000 0.000) 0.000 2.275 ( 0.000 0.000 0.000) 0.000 2.497 ( 0.000 0.000 0.000) 0.000 2.614 ( 0.000 0.000 0.000) 0.000 2.636 ( 0.000 0.000 0.000) 0.000 2.710 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.812 ( 0.000 0.000 0.000) 0.000 2.838 ( 0.000 0.000 0.000) 0.000 2.876 ( 0.000 0.000 0.000) 0.000 2.957 ( 0.000 0.000 0.000) 0.000 3.009 ( 0.000 0.000 0.000) 0.000 3.047 ( 0.000 0.000 0.000) 0.000 3.125 ( 0.000 0.000 0.000) 0.000 3.149 ( 0.000 0.000 0.000) 0.000 3.163 ( 0.000 0.000 0.000) 0.000 3.209 ( 0.000 0.000 0.000) 0.000 3.290 ( 0.000 0.000 0.000) 0.000 3.294 ( 0.000 0.000 0.000) 0.000 3.309 ( 0.000 0.000 0.000) 0.000 3.367 ( 0.000 0.000 0.000) 0.000 3.371 ( 0.000 0.000 0.000) 0.000 3.483 ( 0.000 0.000 0.000) 0.000 3.565 ( 0.000 0.000 0.000) 0.000 3.673 ( 0.000 0.000 0.000) 0.000 3.689 ( 0.000 0.000 0.000) 0.000 3.808 ( 0.000 0.000 0.000) 0.000 3.809 ( 0.000 0.000 0.000) 0.000 3.812 ( 0.000 0.000 0.000) 0.000 3.949 ( 0.000 0.000 0.000) 0.000 3.972 ( 0.000 0.000 0.000) 0.000 3.973 ( 0.000 0.000 0.000) 0.000 3.975 ( 0.000 0.000 0.000) 0.000 4.128 ( 0.000 0.000 0.000) 0.000 4.128 ( 0.000 0.000 0.000) 0.000 4.309 ( 0.000 0.000 0.000) 0.000 4.349 ( 0.000 0.000 0.000) 0.000 4.490 ( 0.000 0.000 0.000) 0.000 4.608 ( 0.000 0.000 0.000) 0.000 4.846 ( 0.000 0.000 0.000) 0.000 4.893 ( 0.000 0.000 0.000) 0.000 4.895 ( 0.000 0.000 0.000) 0.000 4.907 ( 0.000 0.000 0.000) 0.000 5.076 ( 0.000 0.000 0.000) 0.000 5.123 ( 0.000 0.000 0.000) 0.000 5.301 ( 0.000 0.000 0.000) 0.000 5.338 ( 0.000 0.000 0.000) 0.000 5.814 ( 0.000 0.000 0.000) 0.000 5.819 ( 0.000 0.000 0.000) 0.000 5.869 ( 0.000 0.000 0.000) 0.000 5.982 ( 0.000 0.000 0.000) 0.000 6.008 ( 0.000 0.000 0.000) 0.000 6.040 ( 0.000 0.000 0.000) 0.000 6.130 ( 0.000 0.000 0.000) 0.000 6.317 ( 0.000 0.000 0.000) 0.000 6.337 ( 0.000 0.000 0.000) 0.000 6.352 ( 0.000 0.000 0.000) 0.000 7.399 ( 0.000 0.000 0.000) 0.000 7.606 ( 0.000 0.000 0.000) 0.000 7.680 ( 0.000 0.000 0.000) 0.000 7.783 ( 0.000 0.000 0.000) 0.000 8.235 ( 0.000 0.000 0.000) 0.000 8.287 ( 0.000 0.000 0.000) 0.000 8.377 ( 0.000 0.000 0.000) 0.000 8.501 ( 0.000 0.000 0.000) 0.000 8.519 ( 0.000 0.000 0.000) 0.000 8.616 ( 0.000 0.000 0.000) 0.000 8.718 ( 0.000 0.000 0.000) 0.000 8.833 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.312 ( 9.622 -9.822 6.058) 15.025 0.396 ( 14.655 -9.435 6.596) 18.636 0.600 ( 20.270 -14.421 3.080) 25.066 0.750 ( 6.227 1.340 2.313) 6.776 0.919 ( 7.946 6.322 2.414) 10.437 1.003 ( 0.272 2.078 -6.502) 6.832 1.080 ( -0.384 -2.218 -11.882) 12.093 1.141 ( 2.224 -1.405 7.646) 8.086 1.226 ( 0.294 1.416 1.608) 2.163 1.330 ( 4.341 2.006 4.594) 6.631 1.407 ( -0.712 0.622 -3.799) 3.915 1.605 ( -2.865 3.008 -0.906) 4.251 1.692 ( 1.738 -3.817 -3.511) 5.470 1.705 ( -3.176 1.716 0.490) 3.643 1.860 ( -1.905 8.248 -2.535) 8.836 1.880 ( 3.138 -4.643 -0.664) 5.643 1.980 ( -1.227 5.078 -4.516) 6.905 2.065 ( -0.875 0.451 3.176) 3.325 2.070 ( -0.064 -2.287 2.179) 3.160 2.121 ( -1.172 0.167 4.377) 4.534 2.208 ( -1.401 -1.049 -0.837) 1.940 2.277 ( 2.885 -3.144 -0.403) 4.286 2.308 ( 0.660 -1.312 0.129) 1.475 2.450 ( 0.064 5.119 -3.136) 6.003 2.522 ( -6.357 2.252 -7.068) 9.769 2.584 ( -4.370 0.958 2.758) 5.256 2.699 ( -1.174 1.336 -1.019) 2.050 2.760 ( -9.327 -2.775 0.495) 9.744 2.804 ( 0.266 0.593 2.866) 2.939 2.875 ( -1.628 -1.130 -4.228) 4.670 2.917 ( -1.544 -3.742 4.002) 5.692 2.953 ( 1.455 -1.143 1.783) 2.569 3.032 ( 1.194 -2.120 -2.156) 3.250 3.054 ( 3.006 2.850 -0.339) 4.157 3.135 ( -0.482 -1.863 -0.575) 2.008 3.146 ( -0.777 2.086 4.497) 5.018 3.178 ( 0.080 -1.767 0.572) 1.859 3.222 ( -0.044 1.514 -2.619) 3.025 3.271 ( -0.175 -3.875 -0.397) 3.899 3.307 ( -1.034 -2.740 1.467) 3.276 3.325 ( 2.550 0.821 -2.518) 3.676 3.402 ( -0.392 1.015 3.655) 3.813 3.434 ( 2.506 3.430 0.934) 4.349 3.491 ( 1.031 -0.679 0.367) 1.288 3.566 ( -0.902 -1.337 -0.878) 1.837 3.657 ( -2.020 2.955 1.644) 3.939 3.729 ( 0.705 0.095 -1.260) 1.447 3.760 ( -4.681 -0.438 -0.842) 4.776 3.804 ( -0.985 -0.829 -1.501) 1.978 3.867 ( -1.536 -3.810 3.313) 5.277 3.955 ( -0.548 -1.634 1.039) 2.012 4.035 ( 3.763 -0.004 -0.507) 3.797 4.047 ( 6.420 0.097 0.570) 6.446 4.090 ( 6.063 5.202 -3.686) 8.798 4.146 ( 2.256 -0.762 -0.324) 2.403 4.276 ( -1.411 -1.259 -3.889) 4.324 4.297 ( 0.413 -0.816 -3.265) 3.390 4.330 ( 0.594 1.258 -3.215) 3.503 4.506 ( 0.936 -0.018 -0.208) 0.959 4.656 ( -4.073 -3.357 -6.631) 8.475 4.839 ( -1.384 2.929 0.553) 3.286 4.896 ( 0.684 1.090 0.404) 1.349 4.904 ( -0.335 0.153 3.628) 3.646 4.945 ( 1.196 -0.485 2.355) 2.685 5.104 ( -0.626 1.923 7.552) 7.818 5.140 ( 1.384 -0.459 -1.156) 1.861 5.321 ( -1.735 0.909 0.593) 2.047 5.388 ( -4.639 -4.477 -1.383) 6.594 5.782 ( -0.560 2.781 0.121) 2.840 5.814 ( 0.020 1.762 -0.029) 1.762 5.896 ( 0.158 -0.586 2.602) 2.672 5.978 ( -0.957 -0.174 0.451) 1.072 6.038 ( 0.695 -3.278 0.131) 3.353 6.079 ( -0.985 -4.115 -0.941) 4.334 6.269 ( -3.834 0.497 -3.261) 5.057 6.305 ( -1.199 0.402 6.381) 6.505 6.356 ( 1.200 1.530 0.250) 1.961 6.396 ( 1.341 2.737 5.086) 5.930 7.457 ( -1.398 3.396 11.602) 12.169 7.594 ( 0.744 2.138 -0.982) 2.468 7.692 ( 1.254 -0.242 0.246) 1.300 7.782 ( 0.914 0.946 -1.809) 2.237 8.258 ( -2.697 0.694 1.405) 3.119 8.364 ( 7.025 4.957 -6.940) 11.049 8.402 ( 2.861 0.873 1.775) 3.478 8.487 ( 0.142 -0.495 0.464) 0.693 8.595 ( 4.621 -0.102 1.583) 4.886 8.650 ( 3.137 3.320 -3.159) 5.553 8.745 ( 1.388 -1.768 1.997) 3.007 9.066 ( -8.570 -10.882 -6.491) 15.297 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 7.041 -5.358 6.465) 10.958 0.692 ( 8.771 4.247 5.442) 11.162 0.761 ( 5.467 -6.306 -0.635) 8.370 0.959 ( 2.081 0.237 -3.717) 4.266 0.980 ( 6.746 1.556 -2.252) 7.280 1.028 ( 0.965 -2.948 -2.100) 3.746 1.150 ( 9.265 -9.000 -2.179) 13.099 1.232 ( 4.289 0.167 3.102) 5.296 1.277 ( 5.136 -2.563 4.982) 7.600 1.361 ( -1.362 -0.540 -1.966) 2.451 1.424 ( 6.217 0.936 2.349) 6.712 1.536 ( 0.240 3.787 0.361) 3.811 1.603 ( -2.282 3.440 -0.937) 4.233 1.712 ( -2.336 5.989 -1.361) 6.571 1.757 ( 0.477 0.302 -3.596) 3.640 1.857 ( -1.683 3.699 -1.768) 4.432 1.975 ( -0.558 -3.478 0.941) 3.646 2.028 ( -0.615 3.128 0.976) 3.334 2.075 ( -3.755 -1.282 1.421) 4.215 2.143 ( 1.533 0.867 -1.348) 2.218 2.156 ( -2.976 0.631 2.906) 4.207 2.318 ( -2.421 -1.774 -0.526) 3.047 2.343 ( 2.296 -0.223 2.779) 3.612 2.363 ( -5.495 3.217 -8.446) 10.577 2.403 ( 0.093 -0.198 -4.975) 4.980 2.562 ( 1.036 -1.704 0.408) 2.035 2.648 ( -5.082 0.073 2.130) 5.511 2.675 ( 0.411 0.582 -1.294) 1.477 2.772 ( -1.952 3.878 1.031) 4.462 2.835 ( -1.546 -0.795 -2.547) 3.084 2.973 ( 1.421 -2.229 2.279) 3.490 3.021 ( -0.207 -3.852 3.275) 5.060 3.033 ( -2.917 2.749 4.363) 5.925 3.040 ( -0.788 -0.348 -1.823) 2.016 3.120 ( 1.101 5.378 3.474) 6.497 3.139 ( 1.331 -1.844 -0.431) 2.315 3.209 ( 1.327 -1.747 -4.771) 5.251 3.250 ( -0.212 -0.770 1.114) 1.371 3.296 ( -1.321 -0.612 -0.675) 1.605 3.321 ( 2.260 -0.735 -0.231) 2.387 3.360 ( 3.147 0.383 -1.817) 3.654 3.389 ( -0.953 0.602 2.539) 2.778 3.444 ( -0.705 -1.198 0.646) 1.533 3.508 ( 0.673 -0.595 1.756) 1.972 3.552 ( -0.910 1.070 -2.278) 2.676 3.607 ( -1.262 -0.602 3.807) 4.056 3.720 ( -0.201 1.094 -2.594) 2.822 3.733 ( -1.403 -1.914 -0.217) 2.383 3.788 ( -0.619 -0.029 -3.295) 3.353 3.906 ( -0.797 -2.734 2.539) 3.815 3.981 ( 0.398 -1.182 1.834) 2.218 4.052 ( -0.505 -0.488 -1.178) 1.372 4.089 ( 2.794 3.215 0.432) 4.281 4.113 ( 2.249 1.173 -2.720) 3.720 4.230 ( 3.086 -0.829 1.533) 3.544 4.251 ( 1.249 -1.701 -0.027) 2.111 4.315 ( -1.037 -0.647 -0.420) 1.293 4.331 ( 0.063 -3.883 -3.509) 5.234 4.505 ( -0.441 0.711 -0.987) 1.294 4.602 ( -2.954 0.414 -1.207) 3.218 4.784 ( -1.292 2.340 0.293) 2.689 4.892 ( -0.029 0.328 -0.157) 0.365 4.922 ( 1.462 0.047 1.604) 2.171 4.963 ( -0.007 0.386 2.550) 2.579 5.110 ( -0.147 -0.307 4.067) 4.081 5.170 ( 1.446 -1.848 -1.939) 3.043 5.267 ( -2.237 2.242 -0.653) 3.234 5.358 ( -1.905 0.731 -1.252) 2.394 5.743 ( 0.058 2.464 0.749) 2.576 5.785 ( -0.143 2.039 -0.673) 2.152 5.914 ( 0.250 -0.636 0.859) 1.098 5.963 ( -0.976 0.044 -0.250) 1.008 6.098 ( 0.717 -3.402 0.248) 3.485 6.127 ( 0.818 -3.560 -0.173) 3.657 6.196 ( -3.258 -0.459 -3.232) 4.612 6.307 ( -0.529 -0.088 2.553) 2.609 6.344 ( 0.966 2.813 -0.008) 2.974 6.401 ( 0.784 1.234 1.977) 2.459 7.432 ( -1.428 1.217 3.677) 4.128 7.573 ( 1.007 2.315 -1.174) 2.784 7.719 ( 1.389 -0.356 0.093) 1.437 7.772 ( 0.403 1.114 -0.847) 1.457 8.218 ( -1.857 0.502 1.061) 2.197 8.390 ( 3.487 0.657 -3.513) 4.994 8.444 ( 1.956 -0.335 1.818) 2.692 8.512 ( 1.289 -0.603 0.636) 1.559 8.639 ( 1.141 1.519 -1.792) 2.612 8.659 ( 2.705 -0.220 0.663) 2.794 8.806 ( 1.565 -1.877 2.935) 3.819 9.047 ( -3.944 -3.858 -3.296) 6.427 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 0.871 4.262 -0.072) 4.351 0.796 ( 2.975 -1.986 5.586) 6.633 0.903 ( 1.939 -2.697 -1.925) 3.839 0.983 ( -0.035 -2.400 -3.763) 4.463 1.019 ( 4.016 1.824 -2.793) 5.221 1.139 ( 5.698 -5.159 4.299) 8.807 1.247 ( -0.386 0.245 2.602) 2.642 1.274 ( -0.153 1.494 0.155) 1.509 1.354 ( -0.234 4.398 0.489) 4.431 1.394 ( 2.739 -1.321 -1.908) 3.590 1.461 ( 0.496 -5.434 0.193) 5.460 1.509 ( 1.517 1.666 -0.142) 2.257 1.593 ( -2.443 4.486 -1.365) 5.287 1.659 ( 0.296 0.606 -0.659) 0.943 1.682 ( 2.738 0.846 -0.230) 2.875 1.876 ( 0.210 -2.203 1.269) 2.551 1.956 ( -1.089 1.728 2.000) 2.859 1.998 ( -1.277 0.772 1.852) 2.378 2.018 ( -4.609 0.979 -2.261) 5.226 2.098 ( 2.041 0.269 4.633) 5.069 2.168 ( -0.759 0.430 -6.231) 6.292 2.238 ( 0.658 2.983 -1.957) 3.628 2.322 ( -2.183 -3.926 -2.817) 5.303 2.380 ( 0.058 -0.779 0.496) 0.926 2.422 ( 1.598 -0.666 0.402) 1.777 2.553 ( -1.542 0.349 -0.877) 1.808 2.634 ( 1.181 0.561 1.808) 2.232 2.689 ( -2.391 2.628 0.575) 3.599 2.749 ( 4.450 -3.648 -1.943) 6.073 2.821 ( -0.941 -0.230 0.512) 1.096 2.973 ( -1.883 1.346 4.027) 4.645 2.993 ( -1.710 -0.392 -2.030) 2.682 3.015 ( -1.649 -1.137 -1.566) 2.542 3.069 ( -0.916 -0.763 1.578) 1.977 3.079 ( 1.447 2.435 0.379) 2.858 3.149 ( -0.576 2.744 1.187) 3.044 3.199 ( -0.223 0.280 -0.613) 0.709 3.273 ( 0.659 -1.906 1.685) 2.628 3.287 ( 0.449 -1.143 -2.486) 2.772 3.341 ( -2.288 0.987 -1.143) 2.742 3.369 ( 3.324 1.745 0.273) 3.764 3.405 ( -0.722 -2.475 1.819) 3.155 3.448 ( 0.395 0.708 0.947) 1.246 3.515 ( -1.157 -0.427 -0.857) 1.502 3.553 ( 1.428 -0.435 0.941) 1.765 3.640 ( 0.693 -1.391 2.836) 3.234 3.686 ( -1.017 0.346 -3.281) 3.453 3.736 ( -0.165 -0.370 -0.180) 0.444 3.768 ( -0.176 0.245 -1.970) 1.993 3.941 ( 0.534 -1.352 1.334) 1.972 4.003 ( 0.045 0.007 0.429) 0.432 4.038 ( -1.618 -2.048 1.741) 3.137 4.084 ( 2.016 4.177 -2.750) 5.392 4.098 ( -0.394 0.111 -0.412) 0.581 4.249 ( 0.272 -0.620 0.469) 0.824 4.308 ( -0.178 -0.248 0.175) 0.352 4.324 ( 1.793 0.153 0.634) 1.908 4.381 ( 0.288 -4.544 -1.790) 4.893 4.470 ( -0.797 1.517 -1.076) 2.024 4.561 ( -1.293 0.617 0.758) 1.621 4.748 ( -0.500 0.906 0.159) 1.047 4.886 ( -0.141 0.249 0.023) 0.287 4.950 ( 1.500 -0.478 -1.951) 2.507 4.962 ( -0.775 0.601 3.926) 4.046 5.136 ( 0.463 -1.239 2.475) 2.806 5.186 ( -1.136 1.438 -1.604) 2.436 5.233 ( 1.457 -1.585 -1.864) 2.848 5.304 ( -1.912 2.076 0.091) 2.824 5.728 ( 0.338 0.937 0.725) 1.232 5.758 ( -0.318 0.856 -0.733) 1.172 5.926 ( 0.050 -0.447 0.433) 0.625 5.950 ( -0.268 0.196 -0.419) 0.535 6.139 ( 0.369 -1.106 0.071) 1.168 6.156 ( -0.525 -0.342 -1.177) 1.333 6.188 ( 0.112 -2.575 0.127) 2.581 6.308 ( -0.545 -0.012 1.056) 1.189 6.319 ( 0.520 1.854 -0.441) 1.976 6.401 ( 0.286 0.639 0.629) 0.941 7.415 ( -0.591 0.318 0.901) 1.123 7.558 ( 0.423 0.999 -0.471) 1.183 7.740 ( 0.654 -0.275 -0.075) 0.714 7.763 ( 0.041 0.483 -0.034) 0.486 8.197 ( -0.611 0.179 0.327) 0.716 8.416 ( 1.241 -0.069 -1.152) 1.695 8.475 ( 0.699 -0.287 0.704) 1.033 8.536 ( 0.668 -0.216 0.345) 0.782 8.630 ( 0.061 0.321 -0.781) 0.847 8.693 ( 1.129 0.004 0.192) 1.145 8.851 ( 0.686 -0.678 1.469) 1.758 9.027 ( -1.405 -0.997 -1.283) 2.149 ======================= Grid point 8 (5/44) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 15.564 0.000 -1.430) 15.629 0.559 ( 13.233 0.000 5.622) 14.377 0.856 ( 5.204 0.000 1.627) 5.452 0.927 ( 20.177 0.000 10.145) 22.584 0.965 ( -1.449 -0.000 -13.926) 14.001 1.009 ( 1.294 0.000 -7.270) 7.385 1.120 ( 8.959 0.000 4.302) 9.938 1.196 ( 2.744 0.000 9.844) 10.219 1.266 ( 3.348 0.000 2.541) 4.203 1.367 ( -1.701 -0.000 -4.624) 4.927 1.444 ( 5.745 0.000 5.453) 7.921 1.621 ( -1.512 -0.000 0.956) 1.789 1.679 ( 2.721 0.000 -3.264) 4.249 1.699 ( 0.733 0.000 -2.472) 2.578 1.839 ( -4.689 -0.000 -9.680) 10.756 1.854 ( 0.237 0.000 -4.138) 4.145 1.962 ( -2.021 -0.000 3.907) 4.398 2.071 ( -0.161 -0.000 2.542) 2.547 2.093 ( -2.714 -0.000 2.432) 3.644 2.107 ( 2.155 0.000 1.896) 2.871 2.246 ( 0.283 0.000 -3.112) 3.125 2.276 ( -3.315 -0.000 -0.596) 3.368 2.282 ( 3.378 0.000 3.732) 5.034 2.392 ( -4.994 -0.000 -10.679) 11.789 2.430 ( -4.222 -0.000 -6.516) 7.764 2.582 ( -0.918 -0.000 6.767) 6.829 2.620 ( -6.771 -0.000 2.666) 7.277 2.691 ( -0.163 -0.000 -0.685) 0.704 2.818 ( -3.230 -0.000 -3.828) 5.009 2.866 ( 0.134 0.000 5.173) 5.175 2.888 ( 3.214 0.000 3.059) 4.437 2.964 ( -2.190 -0.000 -0.861) 2.353 3.012 ( 0.435 0.000 -2.262) 2.303 3.104 ( 0.662 0.000 -2.951) 3.024 3.107 ( 0.784 0.000 0.494) 0.926 3.174 ( -0.991 -0.000 -4.272) 4.386 3.188 ( -2.555 -0.000 3.445) 4.289 3.196 ( 3.186 0.000 3.957) 5.080 3.270 ( -0.456 -0.000 4.620) 4.643 3.282 ( 2.396 0.000 1.425) 2.788 3.392 ( 5.108 0.000 -1.939) 5.464 3.400 ( -1.857 -0.000 -1.970) 2.707 3.441 ( -1.908 -0.000 -1.926) 2.711 3.509 ( -1.826 -0.000 3.116) 3.612 3.530 ( -1.585 -0.000 -0.163) 1.593 3.629 ( -0.779 -0.000 -0.184) 0.800 3.712 ( -0.188 -0.000 1.166) 1.181 3.755 ( -0.366 -0.000 -3.722) 3.740 3.786 ( 0.332 0.000 -2.680) 2.700 3.858 ( 1.393 0.000 4.567) 4.775 3.943 ( 0.710 0.000 1.968) 2.092 4.055 ( -0.795 -0.000 -2.208) 2.347 4.102 ( 0.845 0.000 2.160) 2.319 4.147 ( 3.322 0.000 0.269) 3.333 4.226 ( 2.235 0.000 0.106) 2.238 4.233 ( -1.000 -0.000 -0.572) 1.152 4.253 ( 0.799 0.000 1.352) 1.571 4.363 ( 1.130 0.000 -12.625) 12.675 4.511 ( 0.242 0.000 -2.115) 2.128 4.577 ( -1.927 -0.000 0.043) 1.927 4.841 ( -1.447 -0.000 -0.858) 1.683 4.858 ( -1.347 -0.000 -0.558) 1.457 4.958 ( 1.359 0.000 -0.508) 1.450 4.962 ( 0.645 0.000 6.093) 6.127 5.112 ( -1.027 -0.000 2.858) 3.037 5.163 ( -1.477 -0.000 3.767) 4.046 5.279 ( -2.071 -0.000 -0.245) 2.085 5.339 ( 0.212 0.000 -1.221) 1.239 5.781 ( -3.068 -0.000 0.962) 3.216 5.810 ( -1.893 -0.000 -0.056) 1.894 5.922 ( 3.068 0.000 -0.578) 3.122 5.978 ( 1.080 0.000 1.047) 1.504 6.030 ( 1.340 0.000 -0.273) 1.368 6.050 ( 0.254 0.000 0.769) 0.810 6.195 ( -3.370 -0.000 -3.739) 5.034 6.307 ( -1.248 -0.000 3.644) 3.851 6.389 ( 1.450 0.000 0.597) 1.569 6.417 ( -0.986 -0.000 1.511) 1.804 7.458 ( -4.237 -0.000 7.829) 8.902 7.603 ( -0.471 -0.000 -1.916) 1.973 7.711 ( 1.110 0.000 0.205) 1.129 7.797 ( 0.675 0.000 -1.897) 2.013 8.223 ( -2.310 -0.000 1.354) 2.677 8.402 ( 0.485 0.000 2.810) 2.851 8.466 ( 1.472 0.000 -3.299) 3.613 8.502 ( 1.883 0.000 0.352) 1.915 8.663 ( 3.492 0.000 2.701) 4.415 8.753 ( 2.510 0.000 -4.365) 5.035 8.809 ( 1.080 0.000 -3.186) 3.364 8.850 ( 1.500 0.000 -0.007) 1.500 ======================= Grid point 9 (6/44) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 8.992 0.406 4.281) 9.967 0.764 ( 5.395 -3.612 -1.649) 6.699 0.881 ( 4.936 3.015 -0.584) 5.813 0.947 ( 3.579 0.493 -5.267) 6.387 1.040 ( 4.491 -1.785 -2.930) 5.652 1.145 ( 4.500 2.684 5.327) 7.472 1.237 ( 8.485 2.234 0.001) 8.775 1.278 ( -0.162 -2.296 4.127) 4.726 1.352 ( 4.267 1.655 0.795) 4.645 1.377 ( 6.361 -1.274 2.054) 6.805 1.525 ( 0.515 1.408 2.018) 2.514 1.579 ( -0.048 5.955 0.686) 5.995 1.644 ( -1.568 1.082 -2.964) 3.523 1.686 ( -1.235 -1.239 0.604) 1.851 1.768 ( -2.598 3.396 -3.376) 5.448 1.833 ( 0.281 -1.429 -1.107) 1.829 1.978 ( 1.730 0.414 2.628) 3.173 2.053 ( 1.174 2.544 0.584) 2.861 2.079 ( 1.684 1.989 -0.369) 2.632 2.149 ( -1.603 1.344 2.433) 3.209 2.180 ( -0.795 -1.618 -1.965) 2.666 2.216 ( -4.395 2.118 -2.373) 5.425 2.286 ( -2.569 0.633 -8.242) 8.657 2.356 ( -0.029 -0.976 -0.512) 1.103 2.373 ( 0.327 -4.785 -2.768) 5.537 2.562 ( -3.327 -0.608 3.189) 4.649 2.589 ( 1.035 -1.230 1.399) 2.132 2.688 ( -0.851 1.508 2.281) 2.864 2.769 ( -0.094 0.862 -3.294) 3.406 2.847 ( -0.477 2.792 1.340) 3.134 2.946 ( -1.997 -2.576 2.187) 3.925 2.957 ( -1.028 -2.118 -0.231) 2.366 2.991 ( -1.042 -0.632 -0.724) 1.418 3.089 ( -2.113 4.667 3.020) 5.946 3.116 ( -0.382 -2.141 -2.946) 3.662 3.155 ( -1.793 -4.536 -3.107) 5.783 3.175 ( 0.522 -0.739 3.269) 3.392 3.232 ( 0.620 1.152 1.304) 1.847 3.300 ( -1.329 -0.287 3.559) 3.810 3.338 ( 0.987 -1.917 1.297) 2.516 3.356 ( 0.979 0.919 -2.100) 2.493 3.376 ( -4.685 -1.391 1.244) 5.043 3.463 ( -1.524 0.761 1.383) 2.194 3.484 ( 5.364 0.919 -0.939) 5.523 3.533 ( -1.079 -2.803 -2.056) 3.639 3.635 ( 1.384 2.528 0.974) 3.043 3.710 ( -1.073 0.191 -1.801) 2.105 3.727 ( 1.911 0.012 -2.551) 3.188 3.787 ( 1.151 0.511 -2.973) 3.229 3.917 ( 2.758 -0.794 4.031) 4.949 3.980 ( 1.055 -1.246 2.714) 3.167 4.025 ( -0.970 0.273 -2.471) 2.668 4.091 ( -2.654 -0.067 1.887) 3.257 4.197 ( 2.275 2.258 -1.819) 3.685 4.223 ( 0.667 -0.902 -0.169) 1.134 4.240 ( 0.233 -3.267 -0.633) 3.336 4.308 ( -1.463 0.909 -2.452) 2.996 4.333 ( 4.023 -0.071 2.467) 4.719 4.497 ( -0.136 0.360 -3.426) 3.447 4.551 ( -2.519 -0.994 -0.184) 2.715 4.795 ( -1.140 2.267 -0.355) 2.562 4.858 ( -1.064 -1.915 -0.773) 2.323 4.964 ( 1.012 0.908 -1.378) 1.936 4.987 ( -0.228 0.888 6.307) 6.373 5.110 ( -1.072 -0.443 4.086) 4.247 5.161 ( 0.688 -1.169 -1.768) 2.228 5.237 ( -2.905 0.088 -1.982) 3.518 5.330 ( -1.454 0.023 -0.651) 1.593 5.732 ( -3.472 -0.304 1.079) 3.649 5.759 ( -3.890 -0.203 -0.824) 3.982 5.951 ( 2.863 2.351 -0.073) 3.705 6.000 ( 2.851 2.691 0.055) 3.921 6.066 ( 1.242 -3.361 -0.168) 3.587 6.098 ( 1.272 -3.612 0.303) 3.842 6.157 ( -0.187 0.086 -0.802) 0.828 6.296 ( -1.677 -0.261 1.696) 2.399 6.383 ( -0.268 2.121 -0.596) 2.219 6.416 ( 0.183 -0.150 0.142) 0.276 7.424 ( -2.528 0.295 4.200) 4.911 7.573 ( -1.877 0.201 -2.326) 2.996 7.726 ( 0.295 -0.507 -0.427) 0.726 7.790 ( 0.002 0.954 -0.115) 0.961 8.201 ( -0.963 0.078 0.495) 1.086 8.418 ( 0.045 0.093 3.553) 3.554 8.477 ( 1.957 0.103 -3.108) 3.674 8.535 ( 1.876 0.049 0.282) 1.897 8.682 ( 1.644 3.245 -1.569) 3.962 8.743 ( 2.131 2.975 -0.429) 3.684 8.817 ( 2.014 -0.881 0.511) 2.257 8.940 ( 0.212 -5.364 -0.352) 5.380 ======================= Grid point 10 (7/44) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( -2.171 6.746 -1.318) 7.208 0.864 ( 1.631 1.831 3.559) 4.321 0.935 ( 4.820 -0.649 -0.467) 4.886 1.000 ( 4.733 1.449 0.775) 5.010 1.119 ( 1.467 5.729 -1.990) 6.240 1.178 ( 4.443 -2.586 -0.833) 5.208 1.264 ( 1.006 1.641 2.747) 3.354 1.312 ( -2.723 -1.600 -6.663) 7.373 1.324 ( -0.273 3.075 -1.677) 3.513 1.418 ( -1.288 6.166 2.092) 6.638 1.505 ( -0.727 5.142 7.261) 8.927 1.534 ( 4.391 -2.373 4.383) 6.642 1.598 ( -4.623 3.586 -3.915) 7.040 1.653 ( 2.208 1.185 -3.556) 4.350 1.711 ( -1.802 0.069 1.433) 2.304 1.886 ( 4.263 -1.694 2.131) 5.058 1.962 ( -4.721 3.062 -1.983) 5.966 2.040 ( 3.064 2.342 1.329) 4.079 2.072 ( 2.250 5.030 1.100) 5.619 2.104 ( -1.661 -1.377 1.498) 2.627 2.140 ( -0.836 -1.432 -2.130) 2.700 2.171 ( -0.895 -0.423 -6.454) 6.529 2.334 ( 4.344 -1.571 1.387) 4.823 2.371 ( 1.745 -1.117 -3.261) 3.863 2.439 ( 1.101 -3.883 1.385) 4.267 2.513 ( -3.946 1.203 1.951) 4.564 2.649 ( -1.292 1.175 4.266) 4.610 2.680 ( 1.786 -2.659 -2.143) 3.854 2.753 ( 1.457 -0.025 -2.148) 2.595 2.818 ( -0.528 0.272 0.026) 0.594 2.910 ( -4.254 -1.789 -0.082) 4.616 2.952 ( -1.492 -1.784 -2.557) 3.457 3.006 ( -2.336 1.159 0.952) 2.776 3.028 ( 0.854 -1.117 3.499) 3.771 3.119 ( -2.375 -2.991 -1.777) 4.212 3.162 ( -0.208 3.582 2.873) 4.597 3.186 ( -1.570 -2.081 2.395) 3.540 3.257 ( -0.731 0.801 0.041) 1.085 3.267 ( -0.267 -3.822 -1.815) 4.240 3.312 ( -1.449 0.311 -1.253) 1.941 3.371 ( -0.514 -0.247 0.861) 1.033 3.394 ( 0.199 -2.103 1.028) 2.349 3.468 ( -0.338 -0.494 1.437) 1.556 3.510 ( 0.628 0.706 -2.236) 2.427 3.540 ( 1.264 0.125 -1.816) 2.216 3.647 ( 1.561 -0.210 0.477) 1.646 3.691 ( 1.222 0.802 -0.008) 1.461 3.755 ( 1.313 0.579 -0.797) 1.642 3.786 ( 2.238 1.042 -3.100) 3.963 3.964 ( 1.744 1.192 0.580) 2.191 3.999 ( -1.895 -0.873 1.907) 2.826 4.034 ( 2.768 -0.432 1.666) 3.259 4.071 ( -1.590 -1.046 1.831) 2.641 4.135 ( -2.983 2.905 -3.639) 5.530 4.249 ( 1.847 -0.329 -0.147) 1.882 4.275 ( -1.023 -1.536 0.427) 1.894 4.308 ( 0.702 -1.274 -0.374) 1.501 4.397 ( 2.150 -1.048 2.235) 3.273 4.484 ( 1.501 0.754 -2.630) 3.121 4.532 ( -1.881 -1.120 0.207) 2.199 4.756 ( -0.418 1.431 -0.051) 1.492 4.860 ( -1.398 -1.376 -0.179) 1.970 4.957 ( 0.453 0.316 -2.787) 2.841 4.981 ( -1.063 1.416 4.208) 4.566 5.129 ( -0.073 -1.682 2.791) 3.259 5.168 ( -1.851 0.248 -1.259) 2.252 5.217 ( 1.406 -2.603 -2.684) 3.995 5.291 ( -2.342 0.996 0.495) 2.593 5.691 ( -3.652 -1.403 -0.183) 3.917 5.713 ( -3.284 -2.000 0.304) 3.857 5.958 ( 1.949 2.227 0.460) 2.995 5.999 ( 2.285 3.018 -0.223) 3.792 6.135 ( 2.078 -2.094 -0.076) 2.951 6.140 ( 0.347 -1.163 0.688) 1.395 6.192 ( 2.554 -1.534 0.884) 3.108 6.276 ( -2.490 -1.095 -0.288) 2.735 6.339 ( -1.017 2.116 -1.054) 2.573 6.411 ( -0.193 0.851 -0.338) 0.935 7.409 ( -1.039 -0.139 2.532) 2.741 7.529 ( -3.130 -0.949 -2.013) 3.841 7.729 ( -0.729 -0.816 -0.751) 1.327 7.777 ( -0.078 1.054 0.686) 1.260 8.195 ( 0.137 0.017 0.081) 0.160 8.424 ( -1.032 0.432 4.392) 4.532 8.490 ( 1.557 0.389 -4.092) 4.395 8.551 ( 0.870 0.883 -0.289) 1.273 8.657 ( 1.044 2.373 -0.553) 2.651 8.734 ( 0.696 2.434 0.770) 2.646 8.847 ( 0.658 -0.591 -1.720) 1.934 9.002 ( 1.327 -2.595 1.354) 3.214 ======================= Grid point 11 (8/44) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( -5.043 2.273 -1.194) 5.659 0.802 ( -2.476 5.894 -3.213) 7.155 0.923 ( -4.339 5.867 -0.218) 7.300 0.996 ( -0.485 4.350 1.008) 4.492 1.080 ( 1.492 4.646 4.061) 6.349 1.136 ( 0.194 5.764 -4.672) 7.422 1.246 ( 0.477 1.223 -1.751) 2.188 1.311 ( -2.807 0.108 1.306) 3.098 1.318 ( 2.146 1.159 3.022) 3.883 1.361 ( -3.390 -5.409 -1.093) 6.476 1.384 ( -4.648 6.749 -1.036) 8.260 1.526 ( 0.517 2.257 2.639) 3.511 1.604 ( -4.642 1.697 0.420) 4.960 1.664 ( 2.841 -3.744 3.273) 5.727 1.695 ( 4.173 6.436 -0.746) 7.706 1.862 ( -0.834 1.309 -5.125) 5.355 1.991 ( 1.636 -0.486 0.167) 1.715 2.028 ( -2.154 0.525 -3.517) 4.157 2.043 ( 2.681 -0.656 -0.813) 2.877 2.133 ( 5.968 0.793 0.711) 6.063 2.165 ( -0.160 -0.762 3.905) 3.982 2.209 ( 2.945 -4.984 6.418) 8.643 2.358 ( -1.623 1.701 -3.242) 4.005 2.398 ( 1.776 1.143 -2.367) 3.172 2.445 ( -2.171 1.760 1.685) 3.263 2.524 ( 1.866 -4.810 0.057) 5.159 2.653 ( 1.618 0.022 -1.197) 2.013 2.665 ( 0.175 0.465 3.301) 3.338 2.760 ( -1.558 3.489 1.799) 4.223 2.813 ( -0.582 -2.026 0.303) 2.130 2.937 ( -2.036 -6.898 -1.505) 7.348 2.946 ( 0.412 -2.777 -3.729) 4.668 3.008 ( -2.115 -2.954 -0.380) 3.653 3.057 ( 0.563 0.363 3.172) 3.242 3.099 ( -1.036 1.178 -0.286) 1.595 3.140 ( 0.004 -1.655 -2.811) 3.262 3.188 ( -1.651 -1.319 2.047) 2.942 3.248 ( -0.596 -0.406 0.310) 0.786 3.270 ( -2.447 -0.747 0.389) 2.588 3.332 ( 1.580 -2.487 -1.805) 3.455 3.369 ( 0.034 1.805 3.000) 3.502 3.414 ( -1.089 -0.184 -1.527) 1.885 3.433 ( 0.878 1.125 -3.432) 3.717 3.493 ( -1.293 -0.464 -1.359) 1.932 3.569 ( 1.663 0.550 1.635) 2.397 3.656 ( 1.351 1.886 -1.828) 2.953 3.721 ( 2.163 0.904 2.743) 3.608 3.759 ( 0.651 -0.033 0.431) 0.781 3.804 ( 2.838 1.331 -0.566) 3.185 3.962 ( -0.215 0.052 -0.899) 0.926 3.987 ( -1.950 -0.610 0.333) 2.070 4.025 ( -2.578 1.349 -1.151) 3.129 4.074 ( -1.135 0.306 0.615) 1.326 4.100 ( 2.251 -0.318 3.078) 3.826 4.262 ( -1.525 0.801 -1.035) 2.010 4.280 ( 1.156 0.486 -0.137) 1.261 4.315 ( 0.556 -0.206 0.164) 0.615 4.442 ( 0.756 0.069 1.941) 2.084 4.485 ( 1.227 2.196 -0.121) 2.519 4.543 ( 0.425 -3.705 -0.947) 3.848 4.748 ( 0.547 -0.124 -0.164) 0.585 4.850 ( -2.222 -1.496 0.154) 2.683 4.952 ( 0.844 0.244 -4.532) 4.617 4.959 ( -0.721 0.868 2.419) 2.669 5.127 ( -1.072 0.618 -1.790) 2.176 5.181 ( 1.089 -2.911 2.104) 3.754 5.229 ( -1.868 1.404 0.296) 2.355 5.289 ( 0.872 -3.548 0.314) 3.667 5.669 ( -2.371 -2.878 -0.863) 3.828 5.711 ( -2.051 -3.275 1.196) 4.045 5.953 ( 0.732 2.058 -0.069) 2.185 5.995 ( 1.916 2.307 0.132) 3.002 6.150 ( 0.568 0.702 0.145) 0.915 6.178 ( 0.577 0.364 1.468) 1.619 6.237 ( 1.697 1.230 -0.112) 2.099 6.261 ( -1.270 -3.150 -0.554) 3.442 6.304 ( -1.003 -0.115 -0.388) 1.082 6.389 ( -0.624 0.990 -1.264) 1.722 7.411 ( -0.289 -0.482 0.938) 1.094 7.497 ( -3.395 -2.918 -1.073) 4.603 7.718 ( -1.489 -0.525 -0.583) 1.683 7.766 ( -0.092 0.632 0.644) 0.907 8.206 ( 1.032 -0.264 -0.172) 1.079 8.404 ( -2.408 1.299 4.894) 5.607 8.476 ( 0.444 1.539 -4.918) 5.172 8.538 ( -0.136 1.504 -0.715) 1.671 8.648 ( 0.534 1.516 1.304) 2.069 8.703 ( -0.602 2.501 0.612) 2.644 8.839 ( -0.340 0.745 -2.966) 3.077 9.066 ( 2.602 -1.493 2.149) 3.690 ======================= Grid point 12 (9/44) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( -9.048 -1.742 -1.937) 9.416 0.638 ( -2.746 8.074 -4.919) 9.845 0.745 ( -4.854 6.736 -2.478) 8.665 0.902 ( -3.941 5.847 0.940) 7.114 0.999 ( 1.948 5.278 -2.733) 6.255 1.117 ( -1.656 7.695 4.454) 9.043 1.158 ( -5.371 6.237 3.327) 8.878 1.196 ( -1.963 3.551 -2.057) 4.550 1.233 ( -3.582 3.983 -1.858) 5.669 1.341 ( -6.658 5.033 -1.665) 8.511 1.378 ( 2.466 -0.988 3.706) 4.560 1.502 ( 3.045 -7.192 1.226) 7.906 1.627 ( 3.446 -2.453 1.405) 4.457 1.682 ( 2.177 -0.035 0.244) 2.191 1.761 ( 0.620 -3.955 2.258) 4.596 1.833 ( -0.623 2.149 -3.147) 3.861 1.979 ( 0.399 -1.943 -4.108) 4.562 2.011 ( -0.611 0.418 4.575) 4.634 2.140 ( 3.840 -1.164 -2.050) 4.505 2.158 ( -0.164 0.987 3.782) 3.912 2.219 ( 1.303 1.112 -3.158) 3.592 2.276 ( 1.595 0.637 -3.707) 4.086 2.345 ( -2.649 -1.397 2.347) 3.805 2.389 ( 2.316 -1.502 5.008) 5.719 2.434 ( 1.082 -1.010 -0.458) 1.549 2.608 ( 2.591 1.997 1.746) 3.708 2.636 ( 1.357 -2.424 -2.011) 3.429 2.730 ( 3.473 -2.625 0.699) 4.410 2.780 ( 4.472 -1.132 2.713) 5.352 2.849 ( -0.603 -2.892 4.726) 5.573 2.935 ( -3.201 -2.272 -3.754) 5.432 2.955 ( -3.234 -3.298 -2.835) 5.420 3.021 ( 0.499 -0.946 -1.328) 1.705 3.045 ( -3.731 -1.036 -0.104) 3.874 3.067 ( 0.502 -0.303 -4.242) 4.283 3.162 ( 1.849 0.105 -2.920) 3.457 3.198 ( -1.812 -1.951 4.580) 5.298 3.231 ( -2.827 0.670 0.374) 2.929 3.260 ( -0.964 -2.405 0.831) 2.720 3.345 ( 0.452 2.094 1.683) 2.724 3.359 ( -1.283 1.093 -2.770) 3.243 3.376 ( 2.163 0.263 -0.545) 2.246 3.453 ( -0.678 1.549 -1.520) 2.274 3.475 ( -0.225 -0.888 -0.233) 0.945 3.585 ( 0.675 0.631 1.104) 1.440 3.655 ( 4.099 1.847 -0.459) 4.519 3.730 ( -0.111 1.498 1.647) 2.229 3.772 ( 0.623 -0.435 -0.247) 0.799 3.833 ( 2.709 1.466 1.450) 3.404 3.943 ( -2.584 -0.921 -0.576) 2.804 3.962 ( -1.529 -1.013 -1.756) 2.539 3.996 ( -2.218 1.364 0.964) 2.777 4.039 ( -1.615 0.555 0.227) 1.723 4.120 ( -0.226 2.839 2.143) 3.564 4.197 ( -1.490 2.310 -0.916) 2.897 4.300 ( 2.984 0.977 -0.185) 3.145 4.331 ( 0.687 0.465 0.305) 0.884 4.406 ( 0.026 4.588 1.064) 4.710 4.497 ( -0.123 -0.774 0.043) 0.785 4.616 ( 1.630 -4.560 1.139) 4.975 4.773 ( 1.269 -1.636 -0.375) 2.104 4.834 ( -2.590 -1.897 -0.474) 3.245 4.941 ( 1.048 1.300 -1.462) 2.219 4.956 ( -0.105 0.234 -0.379) 0.457 5.100 ( -0.486 0.657 -1.779) 1.958 5.181 ( -1.137 1.740 0.833) 2.239 5.258 ( 1.543 -3.615 0.296) 3.942 5.355 ( 0.918 -4.118 1.164) 4.377 5.690 ( -0.415 -4.029 -0.413) 4.072 5.741 ( -0.490 -3.482 1.030) 3.664 5.928 ( -0.295 1.814 -1.060) 2.122 5.997 ( 1.177 1.396 0.142) 1.831 6.131 ( -0.019 2.772 -0.260) 2.784 6.151 ( -1.511 1.364 -0.627) 2.130 6.258 ( 2.158 0.092 1.784) 2.801 6.292 ( -0.630 -2.659 0.741) 2.831 6.307 ( 0.746 -0.377 -0.814) 1.166 6.358 ( -1.553 0.274 -2.245) 2.743 7.413 ( -0.560 -0.581 -1.020) 1.300 7.499 ( -2.278 -4.404 -0.042) 4.959 7.698 ( -1.192 -0.037 -0.209) 1.211 7.763 ( -0.147 -0.095 0.569) 0.596 8.229 ( 1.039 -0.726 -0.008) 1.268 8.355 ( -2.935 2.209 3.581) 5.130 8.433 ( -0.374 2.061 -3.600) 4.165 8.511 ( -0.342 1.404 -0.524) 1.537 8.620 ( -1.396 2.751 0.618) 3.147 8.673 ( 0.075 1.626 1.370) 2.127 8.800 ( -0.718 1.956 -2.684) 3.398 9.137 ( 3.232 -1.280 2.089) 4.056 ======================= Grid point 13 (10/44) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.269 ( 0.000 8.246 0.000) 8.246 0.476 ( 0.000 14.221 0.000) 14.221 0.661 ( -0.000 -1.787 -0.000) 1.787 0.772 ( 0.000 26.631 0.000) 26.631 0.811 ( 0.000 1.003 0.000) 1.003 0.988 ( 0.000 1.094 0.000) 1.094 1.121 ( 0.000 2.190 0.000) 2.190 1.128 ( 0.000 1.930 0.000) 1.930 1.198 ( -0.000 -1.753 -0.000) 1.753 1.257 ( -0.000 -0.755 -0.000) 0.755 1.424 ( -0.000 -0.001 -0.000) 0.001 1.620 ( -0.000 -2.812 -0.000) 2.812 1.713 ( -0.000 -6.161 -0.000) 6.161 1.743 ( 0.000 5.459 0.000) 5.459 1.767 ( -0.000 -5.480 -0.000) 5.480 1.819 ( -0.000 -5.181 -0.000) 5.181 1.976 ( 0.000 2.550 0.000) 2.550 2.035 ( -0.000 -4.232 -0.000) 4.232 2.125 ( 0.000 5.500 0.000) 5.500 2.146 ( 0.000 1.543 0.000) 1.543 2.236 ( -0.000 -1.601 -0.000) 1.601 2.301 ( -0.000 -0.650 -0.000) 0.650 2.302 ( 0.000 2.009 0.000) 2.009 2.393 ( -0.000 -0.291 -0.000) 0.291 2.522 ( -0.000 -5.381 -0.000) 5.381 2.628 ( -0.000 -0.564 -0.000) 0.564 2.691 ( -0.000 -1.547 -0.000) 1.547 2.772 ( -0.000 -0.633 -0.000) 0.633 2.869 ( -0.000 -1.923 -0.000) 1.923 2.906 ( -0.000 -0.964 -0.000) 0.964 2.906 ( -0.000 -0.273 -0.000) 0.273 2.978 ( -0.000 -4.354 -0.000) 4.354 3.018 ( -0.000 -2.044 -0.000) 2.044 3.028 ( -0.000 -0.483 -0.000) 0.483 3.097 ( -0.000 -4.222 -0.000) 4.222 3.162 ( 0.000 2.291 0.000) 2.291 3.192 ( 0.000 1.071 0.000) 1.071 3.206 ( -0.000 -1.483 -0.000) 1.483 3.273 ( -0.000 -2.016 -0.000) 2.016 3.318 ( 0.000 1.149 0.000) 1.149 3.369 ( 0.000 2.510 0.000) 2.510 3.378 ( -0.000 -1.634 -0.000) 1.634 3.385 ( 0.000 4.686 0.000) 4.686 3.483 ( -0.000 -0.497 -0.000) 0.497 3.581 ( 0.000 0.664 0.000) 0.664 3.700 ( 0.000 1.630 0.000) 1.630 3.724 ( -0.000 -0.848 -0.000) 0.848 3.774 ( -0.000 -0.724 -0.000) 0.724 3.848 ( 0.000 1.615 0.000) 1.615 3.889 ( 0.000 2.543 0.000) 2.543 3.933 ( -0.000 -0.285 -0.000) 0.285 3.974 ( -0.000 -1.298 -0.000) 1.298 4.021 ( 0.000 1.665 0.000) 1.665 4.045 ( 0.000 5.536 0.000) 5.536 4.163 ( 0.000 2.206 0.000) 2.206 4.312 ( 0.000 2.873 0.000) 2.873 4.321 ( 0.000 1.151 0.000) 1.151 4.364 ( 0.000 1.973 0.000) 1.973 4.495 ( 0.000 0.072 0.000) 0.072 4.706 ( -0.000 -5.037 -0.000) 5.037 4.815 ( -0.000 -1.566 -0.000) 1.566 4.829 ( -0.000 -2.641 -0.000) 2.641 4.937 ( 0.000 1.216 0.000) 1.216 4.937 ( 0.000 1.446 0.000) 1.446 5.083 ( 0.000 0.559 0.000) 0.559 5.152 ( 0.000 1.652 0.000) 1.652 5.309 ( -0.000 -2.264 -0.000) 2.264 5.435 ( -0.000 -4.992 -0.000) 4.992 5.750 ( -0.000 -4.669 -0.000) 4.669 5.786 ( -0.000 -2.672 -0.000) 2.672 5.894 ( 0.000 1.706 0.000) 1.706 5.991 ( 0.000 0.793 0.000) 0.793 6.081 ( 0.000 4.022 0.000) 4.022 6.130 ( -0.000 -0.010 -0.000) 0.010 6.287 ( 0.000 0.224 0.000) 0.224 6.310 ( 0.000 0.884 0.000) 0.884 6.314 ( -0.000 -1.699 -0.000) 1.699 6.335 ( -0.000 -1.317 -0.000) 1.317 7.402 ( 0.000 0.161 0.000) 0.161 7.541 ( -0.000 -4.396 -0.000) 4.396 7.686 ( 0.000 0.287 0.000) 0.287 7.768 ( -0.000 -0.671 -0.000) 0.671 8.243 ( -0.000 -0.163 -0.000) 0.163 8.304 ( 0.000 1.990 0.000) 1.990 8.397 ( 0.000 1.548 0.000) 1.548 8.495 ( 0.000 0.380 0.000) 0.380 8.563 ( 0.000 2.808 0.000) 2.808 8.656 ( 0.000 1.948 0.000) 1.948 8.758 ( 0.000 2.356 0.000) 2.356 9.200 ( -0.000 -1.952 -0.000) 1.952 ======================= Grid point 16 (11/44) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 0.108 0.000 1.426) 1.430 0.845 ( 5.195 0.000 0.663) 5.237 0.952 ( 5.259 0.000 -2.934) 6.022 1.025 ( 5.890 0.000 1.513) 6.081 1.089 ( 5.494 0.000 -2.127) 5.891 1.224 ( 0.088 0.000 1.551) 1.554 1.279 ( 1.943 0.000 2.427) 3.109 1.393 ( 1.276 0.000 0.233) 1.297 1.401 ( 7.225 0.000 -2.489) 7.642 1.469 ( 2.188 0.000 5.279) 5.715 1.519 ( -6.251 -0.000 -9.415) 11.301 1.532 ( -0.628 -0.000 2.121) 2.212 1.669 ( 1.993 0.000 5.412) 5.767 1.673 ( 1.366 0.000 -1.496) 2.026 1.758 ( -1.624 -0.000 0.767) 1.796 1.844 ( -0.373 -0.000 3.915) 3.933 2.011 ( -1.933 -0.000 1.753) 2.610 2.057 ( -2.325 -0.000 -3.996) 4.624 2.070 ( -2.118 -0.000 0.891) 2.298 2.135 ( -3.670 -0.000 -0.400) 3.691 2.147 ( 1.649 0.000 -4.634) 4.919 2.248 ( 0.282 0.000 -0.595) 0.659 2.265 ( 5.463 0.000 -3.977) 6.758 2.339 ( 6.898 0.000 -3.468) 7.721 2.344 ( -0.752 -0.000 0.543) 0.928 2.517 ( -1.527 -0.000 3.098) 3.454 2.591 ( -1.946 -0.000 2.982) 3.561 2.720 ( -0.221 -0.000 4.121) 4.126 2.783 ( 1.846 0.000 -3.091) 3.600 2.830 ( -2.549 -0.000 -2.631) 3.663 2.896 ( -5.816 -0.000 1.613) 6.035 2.902 ( -0.341 -0.000 -0.869) 0.933 3.012 ( 2.767 0.000 2.541) 3.757 3.048 ( -5.506 -0.000 -2.105) 5.895 3.061 ( -3.042 -0.000 -4.535) 5.461 3.140 ( -0.854 -0.000 3.691) 3.788 3.146 ( -0.858 -0.000 2.275) 2.432 3.265 ( -7.008 -0.000 -1.291) 7.126 3.270 ( -1.988 -0.000 2.825) 3.454 3.275 ( 2.024 0.000 4.362) 4.808 3.369 ( 1.515 0.000 -1.333) 2.018 3.387 ( 3.205 0.000 2.641) 4.153 3.465 ( -0.773 -0.000 -0.138) 0.785 3.478 ( -0.194 -0.000 -5.015) 5.019 3.577 ( 4.291 0.000 -0.058) 4.291 3.650 ( -0.724 -0.000 -0.912) 1.165 3.704 ( 0.969 0.000 -1.049) 1.429 3.772 ( 4.419 0.000 -2.178) 4.926 3.793 ( 0.652 0.000 -2.073) 2.174 3.971 ( 3.206 0.000 2.239) 3.910 3.989 ( -1.978 -0.000 2.333) 3.059 4.024 ( 1.754 0.000 -0.878) 1.961 4.064 ( -0.410 -0.000 2.414) 2.448 4.135 ( -6.106 -0.000 -3.855) 7.221 4.251 ( 3.742 0.000 -0.856) 3.839 4.274 ( -0.182 -0.000 0.321) 0.369 4.294 ( 1.198 0.000 2.192) 2.498 4.387 ( 1.363 0.000 2.970) 3.268 4.490 ( 0.990 0.000 -4.279) 4.392 4.505 ( -1.713 -0.000 -0.587) 1.811 4.801 ( -0.774 -0.000 -0.676) 1.028 4.820 ( -0.778 -0.000 -0.790) 1.109 4.968 ( -0.097 -0.000 -2.412) 2.414 5.004 ( -1.941 -0.000 6.433) 6.719 5.104 ( -1.110 -0.000 3.778) 3.938 5.159 ( 1.601 0.000 -1.922) 2.501 5.181 ( -2.646 -0.000 -2.780) 3.837 5.304 ( -1.933 -0.000 -0.306) 1.957 5.673 ( -3.979 -0.000 1.370) 4.208 5.681 ( -4.893 -0.000 -1.230) 5.046 6.028 ( 2.548 0.000 -0.394) 2.579 6.053 ( 0.754 0.000 0.233) 0.789 6.078 ( 2.685 0.000 1.370) 3.014 6.094 ( 3.675 0.000 -0.966) 3.800 6.172 ( 1.519 0.000 1.307) 2.004 6.262 ( -2.869 -0.000 -0.084) 2.870 6.376 ( -1.502 -0.000 -1.753) 2.308 6.421 ( 0.340 0.000 0.428) 0.546 7.407 ( -1.708 -0.000 3.890) 4.249 7.517 ( -4.051 -0.000 -2.779) 4.912 7.715 ( -0.679 -0.000 -1.002) 1.210 7.794 ( -0.297 -0.000 0.624) 0.691 8.196 ( 0.088 0.000 -0.101) 0.134 8.431 ( -0.712 -0.000 5.636) 5.681 8.492 ( 1.871 0.000 -3.681) 4.129 8.565 ( 1.631 0.000 0.080) 1.633 8.733 ( 0.720 0.000 0.727) 1.024 8.740 ( -0.062 -0.000 -6.084) 6.084 8.864 ( 1.833 0.000 1.494) 2.364 8.932 ( 2.863 0.000 1.793) 3.378 ======================= Grid point 17 (12/44) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( -2.435 6.836 -0.472) 7.272 0.881 ( -1.840 0.388 0.928) 2.097 0.996 ( 2.860 -1.334 -0.104) 3.157 1.138 ( 6.924 3.350 3.147) 8.311 1.155 ( -4.251 2.161 -4.324) 6.437 1.174 ( 3.021 0.472 0.175) 3.062 1.309 ( 1.049 4.737 -1.633) 5.119 1.348 ( 1.358 3.787 1.742) 4.384 1.356 ( -0.514 3.481 -3.465) 4.939 1.471 ( -1.513 1.312 1.580) 2.551 1.526 ( -0.298 0.650 2.621) 2.717 1.556 ( 2.375 -0.970 -0.268) 2.579 1.648 ( -2.824 4.514 4.269) 6.824 1.691 ( -0.522 6.292 -0.347) 6.323 1.739 ( 6.549 -1.887 -1.583) 6.997 1.883 ( 0.456 -2.679 0.055) 2.718 1.928 ( -2.917 0.753 -0.717) 3.096 2.024 ( -3.452 -1.176 -0.314) 3.660 2.052 ( -0.166 -0.952 1.596) 1.865 2.119 ( 1.382 -0.759 1.105) 1.925 2.165 ( 1.845 -1.419 -2.877) 3.701 2.234 ( 2.448 5.422 -3.008) 6.666 2.329 ( -1.528 -4.521 3.102) 5.692 2.375 ( 3.340 -2.193 -3.591) 5.372 2.431 ( 3.373 1.095 -0.001) 3.546 2.511 ( -0.491 5.244 2.667) 5.904 2.607 ( 0.282 -8.251 -3.875) 9.120 2.701 ( -0.857 2.278 4.413) 5.039 2.756 ( -3.036 -0.419 1.469) 3.398 2.808 ( -0.583 -1.272 -1.259) 1.882 2.852 ( -0.870 1.071 -0.443) 1.449 2.902 ( -0.030 -1.002 -2.674) 2.856 2.946 ( -4.919 -0.385 -0.082) 4.935 3.018 ( -3.381 -2.427 -1.437) 4.403 3.067 ( 1.302 -0.810 2.650) 3.061 3.112 ( -6.393 -1.647 0.584) 6.628 3.130 ( -4.075 -1.609 3.814) 5.809 3.191 ( -2.512 -1.923 1.566) 3.530 3.279 ( 3.905 0.329 -0.319) 3.932 3.331 ( 1.941 0.745 -0.907) 2.268 3.393 ( 2.574 0.272 -1.841) 3.177 3.415 ( 1.165 1.915 1.238) 2.561 3.456 ( -0.130 -0.538 0.206) 0.590 3.473 ( -0.664 -1.464 -1.473) 2.180 3.601 ( 1.656 1.768 -1.250) 2.726 3.665 ( 1.949 -0.770 -0.432) 2.140 3.727 ( 2.650 -0.150 -1.658) 3.130 3.786 ( 0.977 1.716 1.075) 2.248 3.830 ( 3.374 0.111 -2.097) 3.974 3.946 ( -3.472 -0.289 1.999) 4.016 4.004 ( -6.603 0.466 -1.676) 6.828 4.031 ( 3.379 -0.659 -1.196) 3.645 4.071 ( 0.395 -0.336 0.232) 0.568 4.089 ( 1.277 -0.794 2.587) 2.992 4.249 ( -2.842 -0.377 1.921) 3.450 4.284 ( 1.362 1.006 -0.332) 1.726 4.345 ( 3.876 -0.084 -0.125) 3.879 4.400 ( -0.647 -1.477 1.921) 2.508 4.478 ( 0.304 0.666 -2.173) 2.293 4.525 ( 1.887 -0.868 -0.966) 2.291 4.772 ( -0.191 1.621 -0.271) 1.654 4.819 ( -1.336 -1.265 -0.424) 1.888 4.948 ( -0.663 0.074 -2.863) 2.939 4.985 ( -2.090 0.475 3.639) 4.224 5.114 ( -0.268 -1.505 2.125) 2.618 5.138 ( -1.302 0.205 -1.401) 1.923 5.201 ( 1.859 -2.142 -0.812) 2.950 5.264 ( -2.649 0.578 0.062) 2.712 5.614 ( -3.515 -0.970 -0.681) 3.709 5.636 ( -3.081 -1.962 0.985) 3.784 6.020 ( 0.886 2.900 -0.010) 3.032 6.057 ( 0.678 1.496 0.138) 1.648 6.142 ( 2.245 -1.989 1.782) 3.489 6.157 ( 2.993 -0.580 -0.529) 3.094 6.209 ( 0.475 -1.144 0.436) 1.313 6.213 ( -2.300 -0.807 -1.312) 2.768 6.337 ( -1.591 1.265 -0.950) 2.243 6.422 ( 0.210 0.856 0.297) 0.930 7.403 ( -0.786 -0.145 3.101) 3.202 7.442 ( -4.727 -1.080 -2.448) 5.432 7.701 ( -1.055 -0.501 -1.109) 1.611 7.787 ( -0.331 0.599 0.627) 0.928 8.203 ( 0.851 -0.020 -0.213) 0.877 8.436 ( -1.120 0.784 6.088) 6.240 8.503 ( 1.718 0.461 -4.520) 4.858 8.579 ( 0.925 1.067 -0.373) 1.461 8.696 ( 0.140 1.953 -1.999) 2.798 8.746 ( -0.529 -0.052 -0.818) 0.976 8.874 ( 1.416 2.204 0.109) 2.622 9.002 ( 2.206 -2.683 1.736) 3.883 ======================= Grid point 18 (13/44) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( -3.281 10.391 -0.707) 10.919 0.812 ( -2.858 3.681 -0.829) 4.733 0.949 ( -3.094 7.564 -1.403) 8.292 1.099 ( 1.487 9.468 0.533) 9.599 1.150 ( -0.742 -6.012 -2.097) 6.410 1.174 ( 1.144 3.711 1.612) 4.205 1.221 ( -0.119 3.913 -1.343) 4.139 1.308 ( -1.226 5.090 -0.696) 5.282 1.367 ( 0.167 1.951 6.094) 6.401 1.396 ( 0.512 5.580 -0.028) 5.604 1.457 ( 0.257 9.903 -1.502) 10.020 1.555 ( -0.744 2.461 -0.584) 2.636 1.571 ( -3.248 0.748 1.822) 3.799 1.662 ( 2.594 -1.926 -0.121) 3.233 1.844 ( 4.517 2.580 -1.775) 5.497 1.869 ( 0.665 0.431 0.423) 0.898 1.973 ( -2.965 0.147 -1.789) 3.466 2.003 ( 4.767 -2.507 -1.093) 5.496 2.067 ( 1.382 -0.225 1.926) 2.381 2.149 ( -1.658 2.622 2.276) 3.847 2.212 ( 3.296 -3.314 3.024) 5.567 2.232 ( 2.719 -4.276 -1.407) 5.259 2.325 ( -6.279 3.495 -2.757) 7.697 2.407 ( -0.576 -3.124 2.939) 4.327 2.467 ( 3.781 -0.696 -2.901) 4.816 2.470 ( 1.086 0.324 -0.757) 1.363 2.643 ( 1.363 -4.438 -1.416) 4.854 2.726 ( -1.275 -0.203 5.314) 5.469 2.753 ( -3.277 4.471 0.039) 5.543 2.811 ( 1.336 -2.539 -0.441) 2.903 2.830 ( 0.898 -4.573 -0.496) 4.686 2.897 ( -0.648 -1.707 -1.544) 2.391 2.926 ( -3.399 -1.885 -0.110) 3.888 3.008 ( -4.436 -2.944 -0.146) 5.326 3.056 ( -1.503 -3.691 -0.214) 3.991 3.080 ( -0.534 -1.120 -1.234) 1.749 3.145 ( -0.801 -2.811 2.753) 4.015 3.190 ( -2.371 -2.287 0.505) 3.333 3.299 ( -0.281 2.778 -2.554) 3.784 3.345 ( 3.723 0.237 0.655) 3.788 3.409 ( 0.466 1.090 2.538) 2.802 3.424 ( 0.982 2.004 -0.126) 2.235 3.465 ( 2.370 0.810 -2.009) 3.211 3.467 ( -0.454 -0.465 -1.706) 1.825 3.600 ( 0.476 0.400 0.027) 0.622 3.695 ( 1.763 0.664 -0.259) 1.902 3.751 ( -0.408 -0.389 -0.922) 1.081 3.789 ( 1.675 2.373 2.525) 3.848 3.869 ( 3.419 0.182 -2.330) 4.142 3.912 ( -3.505 -1.727 -0.668) 3.964 3.917 ( -2.333 0.134 1.618) 2.842 4.035 ( -3.990 0.419 0.031) 4.012 4.071 ( 2.949 1.815 0.270) 3.473 4.144 ( 1.843 -0.950 1.692) 2.676 4.234 ( -0.797 -1.278 -0.565) 1.609 4.279 ( -1.372 -0.495 0.873) 1.700 4.376 ( 3.225 2.731 -0.602) 4.269 4.449 ( 1.233 -3.170 0.877) 3.512 4.484 ( 0.294 -2.082 -1.048) 2.349 4.526 ( -0.559 2.230 -0.201) 2.308 4.761 ( 0.803 0.551 -0.108) 0.980 4.803 ( -1.942 -0.554 0.147) 2.024 4.941 ( 0.195 -1.153 -2.461) 2.724 4.967 ( -0.639 0.400 1.401) 1.591 5.116 ( -0.239 0.459 -1.108) 1.222 5.157 ( 0.459 -3.472 1.302) 3.736 5.216 ( -2.228 0.833 0.404) 2.413 5.254 ( 0.776 -2.875 -0.009) 2.978 5.598 ( -1.458 -2.624 -0.282) 3.015 5.642 ( -1.330 -3.558 0.741) 3.870 5.987 ( -0.192 2.652 -0.291) 2.675 6.046 ( 0.729 1.928 0.165) 2.068 6.154 ( -2.402 -0.002 -1.400) 2.781 6.183 ( 0.980 0.584 0.801) 1.394 6.214 ( 1.175 -2.427 0.520) 2.746 6.257 ( 0.770 -2.333 -0.556) 2.519 6.296 ( -0.842 1.556 0.243) 1.786 6.406 ( 0.224 2.153 0.049) 2.165 7.393 ( -2.728 -2.150 -0.880) 3.583 7.410 ( -0.828 -0.857 1.043) 1.584 7.689 ( -0.834 -0.502 -0.602) 1.145 7.775 ( -0.225 0.744 0.344) 0.850 8.218 ( 0.915 -0.215 -0.183) 0.957 8.419 ( -1.184 2.164 4.349) 5.000 8.491 ( 0.803 1.901 -3.997) 4.498 8.561 ( 0.127 2.213 -0.603) 2.297 8.682 ( 0.451 0.901 0.877) 1.336 8.718 ( -0.926 1.878 -0.876) 2.270 8.855 ( 0.463 2.574 -0.711) 2.710 9.075 ( 1.574 -2.974 1.199) 3.572 ======================= Grid point 19 (14/44) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 0.000 7.233 0.000) 7.233 0.705 ( 0.000 7.682 0.000) 7.682 0.811 ( 0.000 8.621 0.000) 8.621 0.976 ( 0.000 8.651 0.000) 8.651 1.118 ( 0.000 6.939 0.000) 6.939 1.168 ( 0.000 1.662 0.000) 1.662 1.198 ( 0.000 4.928 0.000) 4.928 1.205 ( 0.000 3.370 0.000) 3.370 1.295 ( 0.000 10.526 0.000) 10.526 1.348 ( -0.000 -0.933 -0.000) 0.933 1.409 ( -0.000 -0.717 -0.000) 0.717 1.469 ( 0.000 3.794 0.000) 3.794 1.624 ( -0.000 -4.473 -0.000) 4.473 1.706 ( -0.000 -2.015 -0.000) 2.015 1.762 ( 0.000 7.869 0.000) 7.869 1.889 ( 0.000 4.966 0.000) 4.966 1.928 ( -0.000 -2.844 -0.000) 2.844 2.073 ( 0.000 2.762 0.000) 2.762 2.113 ( -0.000 -4.494 -0.000) 4.494 2.159 ( -0.000 -3.157 -0.000) 3.157 2.186 ( 0.000 2.510 0.000) 2.510 2.298 ( -0.000 -3.794 -0.000) 3.794 2.326 ( -0.000 -2.942 -0.000) 2.942 2.401 ( 0.000 0.817 0.000) 0.817 2.440 ( 0.000 2.830 0.000) 2.830 2.588 ( -0.000 -7.728 -0.000) 7.728 2.672 ( 0.000 3.834 0.000) 3.834 2.726 ( -0.000 -2.437 -0.000) 2.437 2.756 ( -0.000 -5.954 -0.000) 5.954 2.841 ( -0.000 -2.840 -0.000) 2.840 2.861 ( -0.000 -1.352 -0.000) 1.352 2.918 ( 0.000 1.563 0.000) 1.563 2.934 ( -0.000 -2.706 -0.000) 2.706 2.984 ( -0.000 -5.864 -0.000) 5.864 3.076 ( 0.000 0.965 0.000) 0.965 3.131 ( -0.000 -5.277 -0.000) 5.277 3.176 ( -0.000 -1.812 -0.000) 1.812 3.188 ( -0.000 -1.133 -0.000) 1.133 3.261 ( 0.000 1.554 0.000) 1.554 3.369 ( 0.000 1.521 0.000) 1.521 3.371 ( 0.000 1.966 0.000) 1.966 3.425 ( 0.000 1.974 0.000) 1.974 3.453 ( 0.000 0.877 0.000) 0.877 3.474 ( 0.000 0.159 0.000) 0.159 3.601 ( 0.000 0.455 0.000) 0.455 3.719 ( 0.000 0.434 0.000) 0.434 3.728 ( -0.000 -0.546 -0.000) 0.546 3.776 ( 0.000 1.989 0.000) 1.989 3.894 ( -0.000 -0.921 -0.000) 0.921 3.899 ( 0.000 1.895 0.000) 1.895 3.921 ( -0.000 -1.689 -0.000) 1.689 3.971 ( 0.000 0.921 0.000) 0.921 4.071 ( 0.000 2.271 0.000) 2.271 4.165 ( 0.000 1.237 0.000) 1.237 4.214 ( 0.000 2.448 0.000) 2.448 4.299 ( -0.000 -3.069 -0.000) 3.069 4.372 ( 0.000 2.408 0.000) 2.408 4.460 ( 0.000 3.836 0.000) 3.836 4.491 ( 0.000 0.006 0.000) 0.006 4.548 ( -0.000 -6.619 -0.000) 6.619 4.778 ( -0.000 -0.766 -0.000) 0.766 4.785 ( -0.000 -0.608 -0.000) 0.608 4.953 ( -0.000 -0.571 -0.000) 0.571 4.961 ( 0.000 0.548 0.000) 0.548 5.103 ( 0.000 0.866 0.000) 0.866 5.188 ( 0.000 0.863 0.000) 0.863 5.220 ( -0.000 -4.279 -0.000) 4.279 5.303 ( -0.000 -4.091 -0.000) 4.091 5.631 ( -0.000 -3.946 -0.000) 3.946 5.688 ( -0.000 -4.351 -0.000) 4.351 5.949 ( 0.000 2.452 0.000) 2.452 6.028 ( 0.000 1.871 0.000) 1.871 6.129 ( -0.000 -0.085 -0.000) 0.085 6.173 ( 0.000 2.429 0.000) 2.429 6.256 ( -0.000 -2.464 -0.000) 2.464 6.282 ( 0.000 0.386 0.000) 0.386 6.288 ( -0.000 -2.173 -0.000) 2.173 6.373 ( 0.000 2.893 0.000) 2.893 7.400 ( -0.000 -1.058 -0.000) 1.058 7.422 ( -0.000 -3.211 -0.000) 3.211 7.686 ( -0.000 -0.280 -0.000) 0.280 7.766 ( 0.000 0.481 0.000) 0.481 8.230 ( -0.000 -0.476 -0.000) 0.476 8.380 ( 0.000 3.187 0.000) 3.187 8.456 ( 0.000 2.663 0.000) 2.663 8.531 ( 0.000 2.133 0.000) 2.133 8.661 ( 0.000 3.928 0.000) 3.928 8.689 ( 0.000 0.423 0.000) 0.423 8.821 ( 0.000 2.559 0.000) 2.559 9.132 ( -0.000 -3.087 -0.000) 3.087 ======================= Grid point 24 (15/44) ======================= q-point: ( 0.43 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( -1.967 -0.000 0.235) 1.981 0.852 ( -2.091 -0.000 -0.015) 2.091 1.012 ( 2.075 0.000 0.972) 2.291 1.082 ( -4.074 -0.000 -3.984) 5.698 1.246 ( -0.279 -0.000 1.620) 1.643 1.268 ( 6.943 0.000 -1.277) 7.059 1.328 ( -2.474 -0.000 -2.641) 3.619 1.390 ( 3.331 0.000 4.940) 5.958 1.421 ( -1.596 -0.000 2.862) 3.277 1.425 ( 3.652 0.000 -4.911) 6.120 1.515 ( -6.139 -0.000 5.469) 8.222 1.601 ( 1.752 0.000 -3.420) 3.842 1.647 ( -1.681 -0.000 -2.980) 3.421 1.731 ( 1.156 0.000 3.105) 3.313 1.772 ( 3.008 0.000 -1.031) 3.180 1.914 ( -1.542 -0.000 1.364) 2.059 1.969 ( -1.683 -0.000 -2.334) 2.877 1.976 ( 8.895 0.000 6.449) 10.986 2.039 ( -0.291 -0.000 2.306) 2.325 2.112 ( -0.560 -0.000 0.400) 0.688 2.149 ( 0.926 0.000 -4.176) 4.278 2.267 ( -2.915 -0.000 2.110) 3.599 2.282 ( 0.278 0.000 -4.242) 4.252 2.420 ( 4.677 0.000 -0.305) 4.687 2.443 ( -5.961 -0.000 -4.899) 7.716 2.565 ( 4.521 0.000 1.581) 4.790 2.599 ( 2.180 0.000 1.441) 2.613 2.655 ( -3.933 -0.000 2.227) 4.520 2.689 ( -1.685 -0.000 0.429) 1.739 2.784 ( -1.885 -0.000 -1.500) 2.408 2.866 ( -2.890 -0.000 1.126) 3.101 2.866 ( -1.323 -0.000 -0.429) 1.391 2.887 ( -0.603 -0.000 -3.652) 3.702 2.967 ( -0.984 -0.000 0.366) 1.049 3.020 ( -2.936 -0.000 0.456) 2.971 3.066 ( -0.992 -0.000 1.399) 1.715 3.077 ( -2.555 -0.000 1.690) 3.063 3.175 ( 0.113 0.000 2.650) 2.653 3.328 ( 1.384 0.000 -2.610) 2.954 3.364 ( 1.774 0.000 0.520) 1.849 3.412 ( 0.656 0.000 2.508) 2.592 3.447 ( -0.220 -0.000 -2.552) 2.561 3.451 ( 2.287 0.000 0.651) 2.377 3.490 ( 2.623 0.000 0.680) 2.709 3.605 ( -0.832 -0.000 -2.675) 2.802 3.697 ( 1.856 0.000 0.018) 1.856 3.754 ( 1.905 0.000 -2.185) 2.899 3.830 ( 1.658 0.000 2.563) 3.052 3.852 ( -1.067 -0.000 -1.875) 2.157 3.901 ( -2.144 -0.000 -0.925) 2.335 3.913 ( -1.028 -0.000 1.872) 2.136 4.066 ( -2.724 -0.000 0.346) 2.746 4.077 ( 4.027 0.000 -3.416) 5.281 4.114 ( 1.547 0.000 2.342) 2.807 4.193 ( -4.777 -0.000 3.091) 5.689 4.304 ( -0.883 -0.000 -1.183) 1.477 4.350 ( 1.454 0.000 0.251) 1.476 4.421 ( 2.132 0.000 1.666) 2.706 4.512 ( 0.751 0.000 -2.185) 2.311 4.534 ( 2.034 0.000 -0.121) 2.037 4.784 ( -0.143 -0.000 -0.044) 0.149 4.788 ( -0.818 -0.000 -0.326) 0.881 4.919 ( -1.313 -0.000 -2.183) 2.547 4.969 ( -1.261 -0.000 1.905) 2.285 5.104 ( -0.241 -0.000 0.996) 1.025 5.125 ( -0.160 -0.000 -1.001) 1.014 5.214 ( 1.425 0.000 0.486) 1.505 5.228 ( -2.362 -0.000 -0.030) 2.363 5.565 ( -1.663 -0.000 -0.474) 1.730 5.587 ( -1.787 -0.000 0.798) 1.957 6.051 ( -0.407 -0.000 -0.369) 0.549 6.057 ( -0.149 -0.000 -0.063) 0.162 6.157 ( -2.203 -0.000 -1.252) 2.534 6.171 ( 1.872 0.000 1.871) 2.647 6.198 ( 2.372 0.000 -0.720) 2.479 6.211 ( 0.007 0.000 0.103) 0.103 6.320 ( -1.209 -0.000 -0.276) 1.240 6.438 ( 0.593 0.000 0.568) 0.821 7.358 ( -3.549 -0.000 -1.723) 3.945 7.404 ( -0.354 -0.000 2.115) 2.144 7.681 ( -0.586 -0.000 -0.812) 1.001 7.788 ( -0.315 -0.000 0.283) 0.423 8.215 ( 0.817 0.000 -0.208) 0.843 8.450 ( -0.680 -0.000 4.662) 4.711 8.518 ( 1.443 0.000 -3.443) 3.733 8.599 ( 0.605 0.000 -0.128) 0.618 8.687 ( -0.802 -0.000 -2.596) 2.717 8.743 ( -0.105 -0.000 0.412) 0.425 8.912 ( 0.768 0.000 0.298) 0.824 9.016 ( 1.407 0.000 1.024) 1.740 ======================= Grid point 26 (16/44) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 0.000 8.346 0.000) 8.346 0.823 ( 0.000 1.693 0.000) 1.693 1.008 ( 0.000 4.901 0.000) 4.901 1.068 ( -0.000 -4.412 -0.000) 4.412 1.212 ( 0.000 2.618 0.000) 2.618 1.261 ( 0.000 4.472 0.000) 4.472 1.290 ( 0.000 12.159 0.000) 12.159 1.363 ( 0.000 4.979 0.000) 4.979 1.375 ( -0.000 -2.111 -0.000) 2.111 1.469 ( -0.000 -0.687 -0.000) 0.687 1.538 ( -0.000 -2.283 -0.000) 2.283 1.543 ( 0.000 5.298 0.000) 5.298 1.598 ( 0.000 3.990 0.000) 3.990 1.719 ( 0.000 6.720 0.000) 6.720 1.839 ( -0.000 -5.572 -0.000) 5.572 1.884 ( 0.000 0.627 0.000) 0.627 1.929 ( -0.000 -0.018 -0.000) 0.018 2.063 ( 0.000 1.276 0.000) 1.276 2.100 ( -0.000 -2.809 -0.000) 2.809 2.156 ( -0.000 -0.954 -0.000) 0.954 2.188 ( -0.000 -6.876 -0.000) 6.876 2.210 ( 0.000 1.336 0.000) 1.336 2.262 ( 0.000 1.775 0.000) 1.775 2.342 ( -0.000 -0.772 -0.000) 0.772 2.532 ( -0.000 -1.865 -0.000) 1.865 2.535 ( 0.000 5.002 0.000) 5.002 2.577 ( -0.000 -0.695 -0.000) 0.695 2.672 ( -0.000 -0.980 -0.000) 0.980 2.725 ( -0.000 -7.750 -0.000) 7.750 2.811 ( -0.000 -3.986 -0.000) 3.986 2.812 ( 0.000 3.508 0.000) 3.508 2.861 ( -0.000 -0.589 -0.000) 0.589 2.869 ( -0.000 -0.723 -0.000) 0.723 2.980 ( -0.000 -3.267 -0.000) 3.267 3.020 ( 0.000 3.932 0.000) 3.932 3.036 ( -0.000 -3.352 -0.000) 3.352 3.090 ( -0.000 -3.172 -0.000) 3.172 3.179 ( 0.000 0.544 0.000) 0.544 3.313 ( 0.000 1.517 0.000) 1.517 3.393 ( -0.000 -1.111 -0.000) 1.111 3.419 ( 0.000 1.564 0.000) 1.564 3.445 ( -0.000 -0.385 -0.000) 0.385 3.468 ( 0.000 1.165 0.000) 1.165 3.505 ( 0.000 1.429 0.000) 1.429 3.594 ( -0.000 -0.766 -0.000) 0.766 3.704 ( -0.000 -0.689 -0.000) 0.689 3.753 ( 0.000 1.734 0.000) 1.734 3.839 ( 0.000 1.177 0.000) 1.177 3.847 ( -0.000 -2.254 -0.000) 2.254 3.879 ( 0.000 1.181 0.000) 1.181 3.951 ( -0.000 -2.092 -0.000) 2.092 3.997 ( 0.000 3.758 0.000) 3.758 4.119 ( 0.000 0.964 0.000) 0.964 4.141 ( -0.000 -1.558 -0.000) 1.558 4.172 ( -0.000 -4.353 -0.000) 4.353 4.284 ( 0.000 1.336 0.000) 1.336 4.392 ( -0.000 -3.935 -0.000) 3.935 4.430 ( 0.000 1.776 0.000) 1.776 4.507 ( 0.000 0.612 0.000) 0.612 4.540 ( 0.000 1.735 0.000) 1.735 4.780 ( 0.000 0.393 0.000) 0.393 4.780 ( 0.000 0.061 0.000) 0.061 4.914 ( -0.000 -1.592 -0.000) 1.592 4.965 ( -0.000 -0.117 -0.000) 0.117 5.117 ( -0.000 -0.920 -0.000) 0.920 5.124 ( -0.000 -1.171 -0.000) 1.171 5.202 ( 0.000 0.510 0.000) 0.510 5.237 ( -0.000 -1.318 -0.000) 1.318 5.560 ( -0.000 -1.303 -0.000) 1.303 5.591 ( -0.000 -2.395 -0.000) 2.395 6.019 ( 0.000 2.619 0.000) 2.619 6.064 ( 0.000 0.022 0.000) 0.022 6.132 ( 0.000 0.540 0.000) 0.540 6.201 ( -0.000 -1.271 -0.000) 1.271 6.204 ( 0.000 0.358 0.000) 0.358 6.230 ( -0.000 -1.880 -0.000) 1.880 6.304 ( 0.000 0.770 0.000) 0.770 6.435 ( 0.000 1.409 0.000) 1.409 7.336 ( -0.000 -1.555 -0.000) 1.555 7.406 ( -0.000 -0.078 -0.000) 0.078 7.677 ( -0.000 -0.288 -0.000) 0.288 7.782 ( 0.000 0.476 0.000) 0.476 8.223 ( -0.000 -0.126 -0.000) 0.126 8.445 ( 0.000 1.397 0.000) 1.397 8.514 ( 0.000 1.311 0.000) 1.311 8.589 ( 0.000 1.838 0.000) 1.838 8.681 ( -0.000 -0.742 -0.000) 0.742 8.734 ( 0.000 1.359 0.000) 1.359 8.897 ( 0.000 2.784 0.000) 2.784 9.050 ( -0.000 -2.715 -0.000) 2.715 ======================= Grid point 51 (17/44) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( -5.876 -0.000 17.182) 18.159 0.397 ( -2.640 -0.000 17.709) 17.905 0.612 ( 7.990 0.000 23.553) 24.871 0.716 ( 2.658 0.000 -5.853) 6.428 0.734 ( 6.130 0.000 -11.525) 13.054 0.843 ( -0.448 -0.000 -7.229) 7.243 0.920 ( -5.766 -0.000 -1.655) 5.999 1.193 ( -5.554 -0.000 -15.298) 16.275 1.264 ( 1.973 0.000 1.325) 2.377 1.272 ( 0.600 0.000 -0.060) 0.603 1.493 ( 3.452 0.000 10.072) 10.648 1.608 ( -3.723 -0.000 -1.547) 4.032 1.649 ( 0.033 0.000 -0.247) 0.250 1.734 ( -3.495 -0.000 -5.567) 6.573 1.788 ( 0.762 0.000 0.069) 0.765 1.831 ( -0.095 -0.000 -5.038) 5.039 2.025 ( 2.544 0.000 0.219) 2.553 2.070 ( -0.280 -0.000 -3.976) 3.985 2.118 ( -1.210 -0.000 4.775) 4.926 2.128 ( 2.615 0.000 4.137) 4.894 2.239 ( -0.043 -0.000 1.926) 1.927 2.239 ( 0.759 0.000 3.632) 3.711 2.358 ( 0.171 0.000 -6.723) 6.725 2.359 ( -2.890 -0.000 -1.741) 3.373 2.582 ( -8.355 -0.000 0.221) 8.358 2.621 ( 7.582 0.000 -1.325) 7.697 2.678 ( -0.509 -0.000 -0.295) 0.589 2.738 ( 0.183 0.000 -3.094) 3.099 2.874 ( 1.048 0.000 3.849) 3.989 2.879 ( 6.527 0.000 2.554) 7.008 2.908 ( -7.985 -0.000 -0.683) 8.014 2.937 ( 2.425 0.000 -1.815) 3.029 3.013 ( 1.249 0.000 5.317) 5.462 3.094 ( -0.264 -0.000 5.006) 5.013 3.142 ( -1.705 -0.000 -3.178) 3.607 3.155 ( -4.854 -0.000 -0.794) 4.918 3.193 ( 2.008 0.000 -2.115) 2.917 3.195 ( 0.443 0.000 -2.389) 2.430 3.295 ( -0.902 -0.000 3.729) 3.837 3.337 ( 6.855 0.000 -1.612) 7.042 3.370 ( -1.006 -0.000 2.779) 2.955 3.403 ( -4.362 -0.000 2.471) 5.013 3.445 ( 3.186 0.000 -0.828) 3.292 3.478 ( 0.831 0.000 -1.506) 1.720 3.571 ( -2.009 -0.000 1.850) 2.731 3.644 ( 0.316 0.000 -3.494) 3.508 3.704 ( 0.883 0.000 1.738) 1.949 3.764 ( 0.316 0.000 -3.256) 3.271 3.818 ( -1.695 -0.000 0.717) 1.840 3.832 ( 2.996 0.000 -0.485) 3.035 3.951 ( -3.309 -0.000 0.383) 3.331 3.965 ( 3.616 0.000 -0.671) 3.677 3.990 ( 0.256 0.000 1.336) 1.361 4.029 ( -7.636 -0.000 -2.193) 7.945 4.132 ( 1.329 0.000 0.356) 1.376 4.138 ( -1.651 -0.000 0.096) 1.654 4.318 ( -0.396 -0.000 0.789) 0.883 4.339 ( 0.296 0.000 -0.883) 0.931 4.543 ( -0.995 -0.000 3.781) 3.910 4.604 ( 0.271 0.000 -1.134) 1.166 4.881 ( -2.261 -0.000 0.026) 2.261 4.899 ( 0.335 0.000 0.224) 0.403 4.912 ( 1.783 0.000 -0.066) 1.784 4.922 ( 0.701 0.000 -2.429) 2.528 5.172 ( -1.623 -0.000 3.611) 3.959 5.254 ( 1.419 0.000 -3.463) 3.743 5.329 ( 2.108 0.000 0.654) 2.207 5.341 ( -0.886 -0.000 -0.231) 0.916 5.816 ( 0.639 0.000 0.152) 0.656 5.819 ( -0.657 -0.000 -0.063) 0.660 5.992 ( 1.177 0.000 0.699) 1.369 6.004 ( -2.689 -0.000 -0.299) 2.705 6.015 ( -1.051 -0.000 0.539) 1.181 6.030 ( 0.353 0.000 -0.746) 0.825 6.299 ( 10.553 0.000 0.079) 10.553 6.305 ( -4.878 -0.000 -0.581) 4.913 6.371 ( -0.829 -0.000 1.178) 1.440 6.393 ( 5.894 0.000 -0.767) 5.943 7.619 ( -2.162 -0.000 1.067) 2.411 7.650 ( 6.311 0.000 -1.696) 6.535 7.745 ( 15.671 0.000 1.675) 15.760 7.774 ( -4.589 -0.000 -0.882) 4.673 8.298 ( 2.837 0.000 1.016) 3.014 8.329 ( -8.458 -0.000 -1.776) 8.643 8.437 ( -5.753 -0.000 2.850) 6.420 8.490 ( -0.403 -0.000 -1.741) 1.787 8.528 ( 4.855 0.000 1.708) 5.146 8.585 ( -7.110 -0.000 -3.207) 7.800 8.766 ( -0.250 -0.000 2.788) 2.799 8.816 ( -0.231 -0.000 -1.612) 1.628 ======================= Grid point 52 (18/44) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 10.189 -6.351 8.443) 14.678 0.547 ( 4.933 -5.098 10.556) 12.718 0.700 ( 7.022 7.173 -10.825) 14.763 0.729 ( -1.768 -2.377 -15.609) 15.888 0.832 ( 4.593 -1.452 0.890) 4.899 0.888 ( 5.394 -0.645 -2.292) 5.896 1.030 ( 11.302 -7.924 19.235) 23.675 1.197 ( 3.546 -3.414 -4.665) 6.781 1.299 ( 2.779 1.121 1.245) 3.245 1.323 ( 6.463 -1.966 -4.150) 7.928 1.536 ( -3.730 -1.803 -4.290) 5.964 1.551 ( 2.900 4.417 12.788) 13.837 1.621 ( -3.089 2.457 -2.322) 4.579 1.656 ( -0.940 0.424 -3.839) 3.975 1.774 ( -1.948 2.046 -1.370) 3.140 1.796 ( -0.510 0.337 -2.698) 2.767 2.000 ( 1.253 4.903 1.907) 5.407 2.039 ( -0.185 0.975 -2.644) 2.824 2.138 ( -1.914 -1.073 0.380) 2.227 2.178 ( -0.706 -2.967 0.600) 3.108 2.224 ( -0.850 0.338 3.658) 3.770 2.265 ( -4.448 2.129 -5.647) 7.497 2.303 ( -0.741 -0.774 -3.521) 3.681 2.344 ( 3.446 0.491 1.935) 3.982 2.456 ( -8.565 -0.684 3.076) 9.126 2.629 ( -1.134 3.535 2.273) 4.353 2.694 ( -1.652 0.691 0.016) 1.791 2.748 ( 0.404 -0.682 -5.172) 5.232 2.798 ( -3.292 0.060 2.389) 4.068 2.862 ( 0.300 3.340 -0.139) 3.356 2.940 ( 2.166 -0.956 -3.089) 3.892 2.990 ( 2.324 0.145 2.080) 3.122 3.030 ( -1.195 0.307 1.913) 2.276 3.082 ( -1.055 -0.929 -2.576) 2.934 3.107 ( 0.209 -0.437 3.555) 3.588 3.159 ( 0.740 -1.011 -1.146) 1.698 3.208 ( 0.956 -3.802 -0.351) 3.936 3.252 ( -1.568 -3.753 -1.323) 4.277 3.257 ( -3.628 2.072 3.651) 5.548 3.293 ( 0.942 0.279 -1.180) 1.535 3.368 ( -0.699 2.150 3.877) 4.488 3.427 ( -0.757 0.087 -1.004) 1.261 3.457 ( 1.146 0.205 0.010) 1.164 3.490 ( 1.190 -1.301 -1.989) 2.658 3.553 ( -2.065 -1.110 2.365) 3.330 3.662 ( 1.140 -0.001 -3.171) 3.370 3.700 ( -1.890 1.381 0.878) 2.500 3.726 ( -0.827 -0.902 -1.684) 2.082 3.791 ( -2.906 -1.009 0.372) 3.098 3.911 ( 2.001 -2.357 -1.135) 3.294 3.955 ( 4.993 -0.524 -2.103) 5.443 3.982 ( 1.138 1.153 1.447) 2.172 4.022 ( 2.046 -0.573 0.163) 2.131 4.072 ( 5.842 0.958 0.956) 5.996 4.155 ( 1.007 -3.283 0.641) 3.493 4.206 ( 3.719 -3.504 0.260) 5.116 4.294 ( -3.085 0.014 0.581) 3.139 4.326 ( -1.756 -1.268 -0.116) 2.169 4.538 ( -1.271 0.633 2.854) 3.187 4.600 ( -0.611 -0.465 -1.482) 1.669 4.836 ( -1.834 1.733 0.261) 2.537 4.892 ( -1.619 -1.340 0.104) 2.104 4.918 ( 1.669 1.881 -0.570) 2.578 4.967 ( 2.610 -1.717 -1.136) 3.324 5.166 ( -1.471 -0.743 3.499) 3.868 5.235 ( -0.022 3.231 1.212) 3.450 5.303 ( -2.099 1.312 -2.095) 3.243 5.327 ( -1.371 -0.283 -1.739) 2.233 5.792 ( -0.172 2.423 0.225) 2.440 5.807 ( 0.315 2.592 -0.070) 2.613 5.945 ( -2.234 0.304 1.080) 2.500 5.982 ( -1.285 0.866 -0.293) 1.577 6.046 ( -0.032 -3.530 0.136) 3.532 6.075 ( 1.549 -3.155 0.911) 3.631 6.198 ( -5.733 -0.258 -3.164) 6.554 6.337 ( 0.799 0.945 0.085) 1.240 6.367 ( 0.729 1.272 0.329) 1.503 6.431 ( 0.482 2.313 -2.458) 3.409 7.560 ( -1.692 2.073 -2.551) 3.697 7.638 ( -1.440 3.886 0.110) 4.146 7.738 ( 0.680 0.179 -2.129) 2.242 7.782 ( -1.602 8.262 5.316) 9.954 8.223 ( 2.823 0.625 -2.195) 3.630 8.302 ( -1.644 -0.559 1.692) 2.424 8.465 ( 2.387 -1.170 3.179) 4.144 8.506 ( 0.791 -1.491 0.729) 1.838 8.558 ( 1.723 -0.285 -3.704) 4.095 8.616 ( 6.169 3.283 0.663) 7.019 8.820 ( -0.539 -5.001 2.725) 5.721 8.898 ( 0.944 -7.880 -3.588) 8.710 ======================= Grid point 53 (19/44) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 4.276 3.618 -8.339) 10.046 0.725 ( 8.745 3.662 -4.397) 10.451 0.760 ( 5.888 -8.084 -4.470) 10.955 0.808 ( 4.314 -8.245 6.712) 11.474 0.926 ( 5.491 0.291 0.995) 5.588 0.974 ( 5.851 -4.724 -3.276) 8.203 1.260 ( 2.891 -0.916 -0.684) 3.109 1.307 ( 0.633 2.039 0.000) 2.135 1.312 ( 2.371 -2.174 5.916) 6.734 1.402 ( 4.900 -0.561 1.820) 5.257 1.510 ( -3.765 1.931 2.659) 4.998 1.574 ( 2.261 4.693 7.612) 9.224 1.608 ( 7.585 -0.443 -2.925) 8.141 1.649 ( 1.278 1.866 -2.060) 3.060 1.704 ( -2.534 3.754 0.086) 4.530 1.760 ( 0.676 -3.154 -3.840) 5.015 1.996 ( 1.511 1.411 -0.612) 2.156 2.041 ( -2.248 -2.146 0.280) 3.120 2.065 ( -2.236 3.456 0.008) 4.117 2.109 ( -5.859 3.218 -7.023) 9.695 2.178 ( 0.792 1.592 3.362) 3.803 2.245 ( -1.309 0.781 -1.860) 2.405 2.270 ( -0.552 -4.329 -0.973) 4.471 2.352 ( -6.362 -1.778 2.555) 7.082 2.444 ( 3.781 -1.008 3.727) 5.404 2.595 ( -0.529 0.453 2.388) 2.487 2.632 ( -1.201 1.070 -1.052) 1.922 2.716 ( -3.337 0.956 2.373) 4.205 2.766 ( -0.319 3.214 -0.520) 3.272 2.840 ( 0.863 2.341 0.142) 2.499 2.956 ( -0.164 -0.536 -3.077) 3.128 2.971 ( -3.838 -0.696 -2.087) 4.424 3.024 ( -0.225 -1.573 -2.248) 2.752 3.116 ( 1.778 -0.392 -1.732) 2.513 3.135 ( 2.028 -0.417 -0.010) 2.070 3.144 ( 0.056 1.441 -0.982) 1.745 3.188 ( -2.668 0.642 5.116) 5.805 3.269 ( -0.464 -3.542 -1.113) 3.741 3.296 ( 1.237 1.291 -0.642) 1.900 3.323 ( -0.111 3.815 1.638) 4.153 3.331 ( 0.548 -4.838 0.718) 4.922 3.437 ( 1.582 -0.449 1.133) 1.997 3.448 ( -1.220 0.350 -1.849) 2.243 3.515 ( 1.828 -0.041 -1.190) 2.182 3.552 ( -1.532 -0.973 2.651) 3.212 3.631 ( -2.040 0.677 -4.234) 4.749 3.677 ( -1.792 -1.948 2.371) 3.553 3.733 ( 0.308 -0.200 0.220) 0.428 3.771 ( -1.556 -1.725 1.472) 2.750 3.948 ( -0.527 0.106 1.020) 1.153 3.987 ( 0.426 -2.168 -1.767) 2.829 4.019 ( 3.907 1.931 -2.591) 5.070 4.053 ( 0.867 -0.405 1.308) 1.621 4.123 ( 2.436 1.188 1.318) 3.014 4.232 ( 0.600 -3.288 -1.414) 3.630 4.258 ( -0.521 -2.286 0.256) 2.359 4.302 ( 4.826 0.741 2.532) 5.500 4.322 ( -1.980 -2.730 -0.273) 3.383 4.505 ( -2.112 1.274 1.242) 2.761 4.590 ( -1.150 -0.261 -0.292) 1.215 4.786 ( -1.489 1.858 -0.005) 2.381 4.888 ( -1.223 -1.378 -0.163) 1.850 4.912 ( 1.050 1.855 -0.510) 2.192 5.031 ( 2.610 -1.796 0.340) 3.186 5.173 ( -1.148 -1.415 2.345) 2.970 5.178 ( -2.385 2.491 -2.382) 4.192 5.230 ( -1.472 2.715 1.032) 3.256 5.316 ( -0.183 0.040 -1.458) 1.470 5.761 ( 0.429 2.506 -0.885) 2.693 5.770 ( -0.443 2.249 1.017) 2.508 5.925 ( -0.494 0.208 -0.382) 0.658 5.956 ( -0.854 -0.191 0.024) 0.875 6.096 ( 0.507 -3.408 -0.190) 3.451 6.143 ( 1.371 -0.153 0.758) 1.574 6.156 ( -1.194 -4.238 0.169) 4.406 6.332 ( 0.484 1.426 0.530) 1.596 6.346 ( -0.932 2.004 -0.517) 2.270 6.395 ( -0.285 0.936 -2.297) 2.496 7.521 ( 0.368 0.737 -3.498) 3.593 7.536 ( -2.794 5.016 3.717) 6.840 7.739 ( -0.003 0.584 1.454) 1.567 7.749 ( 1.352 0.304 -0.807) 1.604 8.228 ( 0.594 1.868 -0.889) 2.152 8.318 ( 1.743 -1.050 -0.632) 2.130 8.523 ( 0.839 -1.604 3.748) 4.162 8.543 ( 0.431 -1.316 1.787) 2.261 8.578 ( 2.071 -0.162 -2.758) 3.453 8.647 ( 4.315 3.065 -1.803) 5.591 8.862 ( -2.035 -3.751 -0.567) 4.305 8.979 ( 0.819 -3.137 0.455) 3.273 ======================= Grid point 54 (20/44) ======================= q-point: ( 0.43 0.00 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 1.571 0.805 -1.097) 2.078 0.723 ( 1.928 4.422 -6.851) 8.379 0.902 ( 5.707 -2.797 -0.499) 6.375 0.973 ( 2.763 -2.259 0.403) 3.592 1.039 ( 4.151 -5.792 5.742) 9.151 1.139 ( 4.005 -5.570 -1.860) 7.108 1.195 ( -5.217 4.302 -5.215) 8.539 1.305 ( 2.540 -0.450 -1.477) 2.972 1.335 ( -0.422 2.035 3.082) 3.717 1.445 ( -2.536 2.647 1.270) 3.880 1.489 ( -2.638 -1.334 -3.646) 4.693 1.535 ( 1.839 0.896 0.230) 2.058 1.574 ( 2.739 6.216 7.946) 10.453 1.656 ( -0.315 -0.807 1.197) 1.478 1.735 ( 2.724 1.271 1.117) 3.207 1.831 ( 1.792 -3.128 -4.768) 5.978 1.939 ( -4.236 2.245 -1.827) 5.131 1.961 ( -0.381 2.699 -2.251) 3.535 2.031 ( 0.202 0.394 -0.034) 0.444 2.061 ( -1.282 0.235 0.040) 1.304 2.179 ( 1.533 -2.253 2.213) 3.511 2.294 ( -0.465 -3.659 -2.623) 4.526 2.302 ( -4.651 -2.440 1.106) 5.367 2.325 ( 4.328 0.204 4.353) 6.141 2.524 ( 3.214 0.262 5.669) 6.522 2.579 ( -1.310 0.058 1.405) 1.922 2.651 ( -2.103 0.852 -0.334) 2.293 2.686 ( 3.358 -4.815 -2.451) 6.361 2.720 ( 0.843 4.003 1.454) 4.342 2.805 ( -0.506 2.354 -1.153) 2.670 2.891 ( -4.747 0.938 -4.647) 6.709 2.938 ( -1.075 -1.069 -2.979) 3.343 3.043 ( 1.135 -0.524 0.935) 1.561 3.112 ( 1.442 3.204 0.979) 3.647 3.134 ( -0.862 1.753 1.990) 2.789 3.149 ( -1.921 -2.213 -0.984) 3.091 3.184 ( 0.437 -0.582 -0.305) 0.789 3.252 ( -1.113 1.697 -0.027) 2.029 3.298 ( -0.997 -0.606 -1.297) 1.745 3.315 ( 2.776 0.317 1.652) 3.245 3.387 ( -0.489 -1.030 -1.493) 1.879 3.406 ( -0.506 0.506 -0.530) 0.891 3.474 ( 0.596 -0.050 2.550) 2.620 3.508 ( -2.603 -1.219 -3.566) 4.580 3.556 ( 0.555 0.463 2.112) 2.233 3.592 ( -0.018 0.126 -2.935) 2.938 3.699 ( 0.064 -1.949 1.372) 2.384 3.736 ( 0.214 0.647 0.186) 0.706 3.808 ( -0.167 -3.411 4.356) 5.535 3.923 ( -0.663 0.486 -1.575) 1.776 3.979 ( -0.122 2.462 -4.385) 5.030 4.043 ( 1.189 0.347 2.198) 2.523 4.090 ( 1.174 -2.854 0.802) 3.189 4.127 ( 0.241 1.848 2.017) 2.746 4.247 ( -0.828 -1.002 -0.636) 1.447 4.289 ( 0.967 0.101 -1.173) 1.524 4.323 ( -0.547 -1.712 -0.503) 1.866 4.397 ( 3.623 -1.761 2.531) 4.757 4.467 ( -1.010 0.341 0.740) 1.298 4.559 ( -1.972 1.037 -0.888) 2.398 4.750 ( -0.586 0.915 0.006) 1.086 4.884 ( -0.072 0.484 -0.103) 0.500 4.901 ( -0.507 -0.146 -1.226) 1.335 5.054 ( -1.436 0.979 0.819) 1.921 5.131 ( 0.588 0.864 -1.627) 1.934 5.190 ( 0.565 -0.502 0.772) 1.080 5.203 ( -0.243 -0.967 0.988) 1.403 5.302 ( -0.533 0.592 -0.176) 0.816 5.730 ( -0.412 1.198 -0.663) 1.429 5.758 ( 0.441 0.610 0.801) 1.099 5.918 ( 0.275 0.467 -0.664) 0.857 5.956 ( -0.276 -0.531 0.526) 0.797 6.137 ( 0.301 -1.337 -0.159) 1.380 6.163 ( 1.597 -0.512 1.537) 2.275 6.210 ( 0.293 -1.673 1.560) 2.307 6.295 ( -1.864 0.746 -2.040) 2.862 6.324 ( -0.048 0.362 0.691) 0.781 6.373 ( -0.006 0.960 -2.401) 2.586 7.468 ( -1.097 3.024 3.162) 4.511 7.518 ( 0.350 -1.094 -2.908) 3.126 7.743 ( 0.026 -0.357 0.324) 0.482 7.758 ( 0.723 0.500 -0.318) 0.934 8.208 ( -0.378 0.765 0.330) 0.915 8.354 ( 2.015 -0.156 -1.859) 2.746 8.551 ( -0.565 -0.377 1.917) 2.034 8.564 ( -1.231 -1.636 3.520) 4.072 8.604 ( 1.698 -0.094 -0.823) 1.890 8.661 ( 2.547 1.577 -3.103) 4.313 8.859 ( -2.039 -1.322 -1.005) 2.630 9.017 ( 0.931 -0.732 0.812) 1.436 ======================= Grid point 55 (21/44) ======================= q-point: (-0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( -2.068 -0.801 -0.211) 2.228 0.644 ( -3.486 -1.099 -3.814) 5.283 0.917 ( -4.665 3.886 -1.189) 6.187 1.002 ( -4.747 1.316 -2.583) 5.562 1.069 ( -4.171 2.695 0.435) 4.985 1.104 ( 4.236 -0.071 4.812) 6.411 1.195 ( -0.835 1.449 -4.506) 4.807 1.285 ( -1.057 0.341 0.179) 1.125 1.364 ( -3.116 1.554 0.155) 3.485 1.377 ( 2.260 -2.980 3.987) 5.467 1.471 ( 0.241 -2.413 -2.370) 3.391 1.553 ( -0.321 -1.215 0.464) 1.340 1.623 ( 3.966 0.770 4.253) 5.866 1.693 ( -5.712 1.826 1.594) 6.205 1.726 ( 0.473 -5.367 0.379) 5.401 1.790 ( -2.395 -0.909 -3.909) 4.674 1.930 ( 1.869 2.318 -2.010) 3.593 1.962 ( 2.879 -3.600 -0.363) 4.624 2.026 ( 2.468 1.806 1.160) 3.271 2.049 ( -0.766 -0.170 -0.194) 0.808 2.222 ( -0.448 -0.455 -0.899) 1.102 2.286 ( -0.776 -0.304 -3.689) 3.782 2.327 ( 3.023 -0.851 1.570) 3.511 2.356 ( -0.563 0.746 1.220) 1.537 2.535 ( -1.220 1.636 5.223) 5.608 2.588 ( -3.576 -1.661 -0.843) 4.032 2.622 ( 1.867 1.055 3.363) 3.988 2.703 ( -2.542 -1.548 -1.419) 3.297 2.739 ( 1.407 3.533 -0.620) 3.853 2.795 ( 2.827 -2.022 -0.949) 3.603 2.858 ( 3.269 -1.819 -3.089) 4.852 2.955 ( 2.046 -1.740 -4.265) 5.040 3.033 ( -3.037 2.670 1.659) 4.371 3.092 ( -2.855 -0.488 0.930) 3.042 3.100 ( 1.328 3.753 2.354) 4.625 3.149 ( -1.073 -2.296 0.774) 2.650 3.200 ( 2.862 0.316 -0.928) 3.025 3.249 ( 1.032 -1.840 -0.125) 2.114 3.286 ( 0.386 0.460 -0.253) 0.652 3.356 ( -0.288 1.488 -1.239) 1.957 3.386 ( 0.494 -0.235 2.229) 2.295 3.391 ( 0.042 -0.846 -1.450) 1.679 3.452 ( 0.035 1.659 1.240) 2.072 3.503 ( -3.132 -3.162 -1.199) 4.610 3.556 ( 0.599 1.621 1.067) 2.031 3.577 ( -0.032 0.852 -1.074) 1.371 3.724 ( 0.629 0.464 -0.893) 1.186 3.736 ( 0.817 -0.299 0.647) 1.084 3.864 ( -0.222 -2.124 4.955) 5.395 3.900 ( -1.434 2.823 -2.407) 3.977 3.931 ( 1.506 0.131 -2.781) 3.165 4.065 ( 1.039 -0.340 1.004) 1.484 4.090 ( -1.801 1.919 0.044) 2.632 4.151 ( 0.601 -2.294 1.060) 2.597 4.237 ( -0.613 0.990 -0.270) 1.195 4.282 ( -0.309 0.060 -1.025) 1.072 4.316 ( -1.329 0.911 0.056) 1.612 4.427 ( 0.406 2.639 0.857) 2.804 4.493 ( -0.501 -1.754 -0.392) 1.866 4.537 ( 2.626 -1.605 -0.117) 3.080 4.747 ( 0.352 -0.714 0.183) 0.817 4.878 ( 1.119 1.449 -0.133) 1.835 4.894 ( -1.217 -1.499 -0.582) 2.017 5.026 ( -0.852 0.591 2.369) 2.586 5.097 ( -1.986 1.898 0.231) 2.756 5.202 ( 1.132 0.097 -0.098) 1.141 5.247 ( 0.197 -2.216 -1.190) 2.523 5.299 ( 1.514 -0.357 -0.054) 1.556 5.719 ( -0.578 -1.073 0.087) 1.222 5.768 ( 0.576 -0.611 0.043) 0.840 5.914 ( 0.122 0.409 -0.340) 0.545 5.960 ( 0.026 -0.092 0.216) 0.236 6.136 ( -0.558 1.145 -0.082) 1.276 6.187 ( -1.042 1.788 0.087) 2.071 6.217 ( 2.661 0.700 3.003) 4.074 6.267 ( -0.530 0.604 -2.256) 2.395 6.333 ( -0.509 -1.873 1.051) 2.207 6.357 ( -0.606 -0.845 -2.350) 2.570 7.440 ( -0.188 1.710 2.916) 3.386 7.538 ( 0.113 -2.933 -2.232) 3.688 7.745 ( -0.971 -0.507 0.258) 1.125 7.759 ( 0.564 0.321 -0.363) 0.744 8.201 ( -0.320 -0.193 0.638) 0.739 8.364 ( 1.127 0.890 -2.511) 2.893 8.542 ( -1.258 0.239 1.411) 1.906 8.563 ( -3.306 -0.943 4.618) 5.757 8.623 ( 0.452 -0.868 -1.228) 1.570 8.653 ( 0.397 1.271 -3.318) 3.575 8.835 ( -1.545 0.534 0.491) 1.707 9.039 ( 1.968 0.807 -0.491) 2.183 ======================= Grid point 56 (22/44) ======================= q-point: (-0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( -8.535 4.367 -0.926) 9.632 0.608 ( -11.930 -1.582 1.005) 12.077 0.753 ( -4.830 -0.398 -0.051) 4.847 0.895 ( -7.484 5.146 -3.177) 9.622 0.958 ( -1.998 0.252 -1.647) 2.601 1.063 ( -3.407 5.385 -7.978) 10.210 1.223 ( 1.753 -0.426 6.479) 6.726 1.235 ( -2.926 4.019 1.665) 5.243 1.286 ( -5.068 -1.575 3.993) 6.641 1.432 ( -11.759 5.240 4.761) 13.726 1.468 ( -0.420 -0.213 3.450) 3.482 1.536 ( 1.816 -0.751 1.485) 2.463 1.593 ( 3.294 -3.580 -1.767) 5.176 1.732 ( 2.687 -4.234 -1.903) 5.363 1.745 ( -1.115 -0.663 -1.213) 1.776 1.842 ( -1.469 -9.112 -7.384) 11.820 1.947 ( 0.373 -1.718 2.337) 2.925 2.030 ( 2.742 -0.017 -0.723) 2.836 2.054 ( 2.583 0.128 -1.452) 2.966 2.106 ( 5.272 -1.523 0.147) 5.490 2.143 ( -4.022 6.449 1.124) 7.683 2.259 ( -0.289 -3.018 -3.884) 4.928 2.343 ( 0.950 1.016 -0.269) 1.417 2.404 ( 6.322 1.242 -3.118) 7.157 2.471 ( -4.852 -0.505 0.251) 4.884 2.613 ( 0.507 -0.210 3.382) 3.427 2.643 ( 1.556 -2.670 -0.735) 3.177 2.713 ( 5.428 0.197 2.690) 6.061 2.769 ( -1.420 -3.102 -0.076) 3.413 2.846 ( 2.226 2.229 -3.204) 4.493 2.920 ( 3.263 0.324 -0.320) 3.295 2.944 ( -1.913 -0.104 -0.968) 2.147 2.990 ( 1.039 -1.272 2.262) 2.796 3.070 ( -2.767 -2.184 -0.290) 3.537 3.092 ( 0.531 1.428 2.151) 2.636 3.149 ( -0.310 -0.494 -0.155) 0.604 3.243 ( 1.413 1.919 -0.097) 2.385 3.275 ( -0.097 0.976 0.480) 1.092 3.296 ( 0.196 2.161 -1.474) 2.623 3.322 ( -0.434 -1.868 0.869) 2.105 3.339 ( -0.404 2.539 0.256) 2.584 3.417 ( -1.480 -1.601 0.970) 2.386 3.455 ( -2.503 -1.296 0.657) 2.894 3.493 ( 0.273 0.183 -0.279) 0.431 3.543 ( 1.879 1.540 0.841) 2.571 3.595 ( 2.423 -0.335 0.924) 2.615 3.719 ( 1.577 2.199 -1.394) 3.044 3.748 ( -0.434 -0.859 -0.448) 1.061 3.815 ( -0.773 3.149 -2.407) 4.038 3.899 ( -0.642 0.385 3.720) 3.795 3.955 ( 1.356 0.523 -0.095) 1.456 4.041 ( -1.432 0.410 -1.783) 2.323 4.089 ( -0.309 -1.972 -0.854) 2.171 4.147 ( -2.980 1.416 -0.357) 3.319 4.202 ( -1.396 1.721 0.309) 2.237 4.258 ( 0.357 0.816 0.318) 0.945 4.310 ( 2.170 1.672 0.161) 2.744 4.372 ( -3.840 -0.280 -1.909) 4.297 4.518 ( 0.557 -1.426 0.420) 1.588 4.614 ( 3.381 -1.419 -2.079) 4.215 4.779 ( 1.439 -1.673 0.580) 2.281 4.879 ( 1.748 1.734 0.676) 2.553 4.898 ( -1.514 -2.117 0.601) 2.671 5.026 ( -2.122 1.171 3.561) 4.307 5.049 ( 1.044 0.467 1.376) 1.789 5.212 ( -0.195 0.186 0.782) 0.827 5.255 ( 0.531 -0.371 -0.955) 1.154 5.342 ( 2.310 -0.743 -2.505) 3.488 5.741 ( -0.122 -2.815 0.533) 2.867 5.789 ( 0.478 -1.382 -0.322) 1.497 5.908 ( -0.586 -0.204 0.507) 0.801 5.962 ( 0.668 0.440 -0.258) 0.840 6.094 ( -0.953 2.994 0.012) 3.142 6.139 ( -0.239 3.032 0.471) 3.078 6.215 ( -1.306 2.088 -4.179) 4.851 6.288 ( 3.300 -0.332 4.147) 5.310 6.349 ( -0.967 -1.529 -0.532) 1.886 6.359 ( -1.018 -2.095 -0.097) 2.331 7.434 ( -0.159 0.719 3.313) 3.393 7.579 ( -0.081 -3.857 -0.588) 3.902 7.727 ( -1.776 0.038 0.693) 1.907 7.775 ( 0.835 -1.733 -0.808) 2.086 8.206 ( 0.030 -0.473 0.263) 0.542 8.352 ( 0.796 1.277 -2.798) 3.177 8.521 ( -1.541 0.594 1.470) 2.210 8.527 ( -4.459 -0.491 4.346) 6.246 8.609 ( -2.012 0.902 -3.153) 3.847 8.637 ( -1.182 -2.322 -1.748) 3.138 8.804 ( -0.890 2.040 2.520) 3.362 9.048 ( 2.933 3.081 -3.043) 5.231 ======================= Grid point 57 (23/44) ======================= q-point: (-0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.309 ( -6.427 -1.241 13.374) 14.890 0.426 ( -11.316 0.504 10.953) 15.756 0.708 ( -4.102 -2.762 -9.064) 10.325 0.751 ( -3.098 3.892 2.842) 5.729 0.805 ( -9.959 9.792 3.190) 14.326 0.919 ( -2.348 5.517 -8.070) 10.054 1.057 ( -8.542 1.171 1.012) 8.681 1.238 ( -1.461 -0.996 1.894) 2.591 1.271 ( -3.464 0.391 4.018) 5.319 1.357 ( 1.017 -2.402 1.125) 2.841 1.413 ( -4.083 1.474 -2.020) 4.788 1.611 ( 2.274 -2.794 -0.199) 3.608 1.654 ( -0.086 0.660 -2.275) 2.371 1.752 ( 2.989 -1.189 1.744) 3.660 1.790 ( -0.370 -0.776 -2.357) 2.509 1.836 ( -2.204 -2.451 -12.252) 12.688 1.974 ( -2.092 -4.248 2.833) 5.518 2.042 ( 0.327 -1.625 -1.667) 2.351 2.088 ( 3.370 0.753 4.530) 5.696 2.111 ( 3.115 2.321 1.724) 4.250 2.200 ( 2.227 -1.935 1.403) 3.267 2.267 ( -0.254 2.421 -1.611) 2.919 2.352 ( 0.135 -2.946 -3.747) 4.769 2.405 ( -2.265 -0.377 -1.462) 2.722 2.507 ( 7.705 0.373 -1.353) 7.832 2.645 ( 0.909 -0.921 2.162) 2.520 2.700 ( 0.033 1.340 -3.733) 3.967 2.743 ( -0.698 -3.023 -0.028) 3.103 2.798 ( 3.518 3.500 -1.123) 5.088 2.832 ( 2.922 0.980 3.232) 4.466 2.915 ( -1.119 -1.695 -1.950) 2.816 2.974 ( 1.303 0.058 4.041) 4.246 3.019 ( -5.161 -1.799 -1.197) 5.595 3.077 ( 0.077 0.213 1.935) 1.948 3.116 ( 2.176 -4.755 -0.195) 5.233 3.169 ( 2.291 -0.580 -0.007) 2.363 3.205 ( 1.390 3.146 0.816) 3.535 3.239 ( -1.811 1.563 2.153) 3.218 3.255 ( -0.148 4.392 -1.047) 4.518 3.289 ( 0.739 1.638 -0.501) 1.866 3.373 ( 0.885 -0.812 2.097) 2.417 3.430 ( -3.129 -1.855 1.242) 3.843 3.432 ( -0.588 -0.437 2.923) 3.013 3.473 ( 0.787 1.177 -2.670) 3.022 3.581 ( 0.591 -0.106 2.489) 2.560 3.633 ( 2.937 0.540 -1.405) 3.300 3.703 ( 1.602 2.498 -2.430) 3.836 3.751 ( -0.234 -1.438 -2.040) 2.506 3.797 ( 2.722 1.203 -0.036) 2.976 3.863 ( -2.390 2.240 1.836) 3.755 3.946 ( 0.666 1.946 0.128) 2.061 4.015 ( -2.344 -0.804 -1.314) 2.805 4.044 ( -5.586 1.474 -0.748) 5.825 4.097 ( -2.934 -2.902 -1.118) 4.276 4.158 ( -0.437 2.731 0.409) 2.796 4.279 ( -7.507 -0.846 -6.012) 9.654 4.298 ( 3.511 -0.146 0.487) 3.548 4.324 ( -0.310 0.314 -1.314) 1.386 4.541 ( -0.436 -0.849 2.450) 2.630 4.625 ( 0.772 2.435 -4.600) 5.262 4.842 ( 2.951 -2.188 0.502) 3.707 4.892 ( 1.276 0.572 0.685) 1.557 4.901 ( -1.433 -1.469 0.250) 2.067 4.966 ( -1.843 2.324 -1.230) 3.211 5.139 ( 4.059 -3.050 9.010) 10.342 5.203 ( -0.996 -0.375 3.222) 3.394 5.273 ( 3.316 1.040 -2.832) 4.483 5.358 ( 1.547 1.254 -2.501) 3.197 5.787 ( 0.327 -2.947 0.251) 2.975 5.814 ( 0.218 -1.335 -0.116) 1.358 5.929 ( 1.913 -2.569 3.364) 4.645 5.971 ( 1.383 0.285 0.010) 1.412 6.043 ( -0.651 2.607 0.299) 2.704 6.115 ( 3.697 7.020 0.238) 7.937 6.137 ( -2.012 0.057 -1.412) 2.459 6.338 ( -1.113 -0.967 0.755) 1.657 6.360 ( 1.002 -0.930 2.158) 2.554 6.368 ( -0.784 -1.160 0.596) 1.522 7.461 ( 3.034 -1.117 6.136) 6.936 7.617 ( -0.838 -2.430 1.204) 2.839 7.702 ( -1.407 0.180 0.991) 1.730 7.813 ( -2.021 -3.603 0.802) 4.208 8.227 ( 3.487 -0.122 -1.282) 3.717 8.344 ( 1.012 0.379 -2.129) 2.388 8.484 ( -4.238 -1.845 2.563) 5.285 8.497 ( -0.981 0.610 1.154) 1.633 8.545 ( -2.450 1.247 -2.565) 3.759 8.643 ( -4.731 -6.354 -1.856) 8.136 8.777 ( -0.340 2.057 3.198) 3.818 8.992 ( 0.791 9.287 -8.074) 12.331 ======================= Grid point 59 (24/44) ======================= q-point: ( 0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 9.048 0.000 4.637) 10.167 0.655 ( 4.175 0.000 -7.767) 8.819 0.693 ( 10.068 0.000 7.257) 12.411 0.828 ( 6.284 0.000 -8.161) 10.300 0.914 ( 5.769 0.000 1.651) 6.001 1.000 ( 9.552 0.000 -7.733) 12.290 1.221 ( 4.911 0.000 -5.430) 7.322 1.231 ( 7.665 0.000 11.492) 13.814 1.385 ( 6.871 0.000 4.676) 8.311 1.391 ( -1.255 -0.000 2.401) 2.709 1.491 ( 9.091 0.000 -9.877) 13.424 1.597 ( -2.503 -0.000 -3.696) 4.464 1.602 ( -3.059 -0.000 1.733) 3.516 1.690 ( 3.336 0.000 8.447) 9.082 1.758 ( -1.082 -0.000 0.915) 1.417 1.789 ( 0.941 0.000 -0.012) 0.941 1.997 ( -1.277 -0.000 -1.024) 1.637 2.078 ( 0.849 0.000 -3.116) 3.229 2.106 ( 1.157 0.000 -0.260) 1.186 2.139 ( -3.209 -0.000 3.833) 4.999 2.205 ( -5.133 -0.000 -1.482) 5.343 2.207 ( -3.215 -0.000 -9.915) 10.424 2.245 ( -1.579 -0.000 1.829) 2.416 2.353 ( -5.439 -0.000 4.043) 6.777 2.408 ( 1.408 0.000 5.417) 5.597 2.637 ( -3.047 -0.000 -2.364) 3.856 2.689 ( -1.473 -0.000 -0.548) 1.572 2.697 ( 2.291 0.000 2.021) 3.055 2.806 ( -1.871 -0.000 5.660) 5.962 2.903 ( -3.045 -0.000 -4.288) 5.259 2.909 ( 1.931 0.000 -4.060) 4.496 2.976 ( -2.316 -0.000 3.294) 4.026 3.006 ( -2.111 -0.000 3.623) 4.193 3.045 ( -1.633 -0.000 -4.635) 4.914 3.072 ( -1.702 -0.000 -0.508) 1.776 3.170 ( 0.947 0.000 4.489) 4.587 3.241 ( 4.642 0.000 -4.908) 6.755 3.261 ( 3.885 0.000 -1.580) 4.194 3.262 ( -3.515 -0.000 0.494) 3.550 3.267 ( 0.397 0.000 -0.116) 0.414 3.381 ( -0.822 -0.000 -0.802) 1.148 3.399 ( -0.447 -0.000 2.429) 2.469 3.484 ( 0.510 0.000 1.784) 1.856 3.510 ( -1.994 -0.000 2.688) 3.347 3.515 ( 1.750 0.000 -1.593) 2.367 3.636 ( -2.577 -0.000 -3.727) 4.532 3.647 ( -1.349 -0.000 -0.815) 1.576 3.737 ( 0.437 0.000 -0.119) 0.453 3.762 ( -0.422 -0.000 1.258) 1.327 3.914 ( 2.105 0.000 0.206) 2.115 4.013 ( -0.395 -0.000 -2.129) 2.166 4.022 ( 0.852 0.000 4.882) 4.956 4.064 ( 6.580 0.000 -6.046) 8.936 4.129 ( 0.931 0.000 -0.023) 0.931 4.165 ( 3.531 0.000 0.578) 3.578 4.220 ( -2.963 -0.000 0.274) 2.975 4.292 ( -0.956 -0.000 -0.280) 0.996 4.320 ( 6.190 0.000 4.650) 7.742 4.521 ( -2.831 -0.000 2.318) 3.659 4.570 ( -1.973 -0.000 -0.958) 2.194 4.822 ( -1.701 -0.000 -0.646) 1.819 4.850 ( -1.750 -0.000 0.065) 1.752 4.945 ( 0.328 0.000 -0.436) 0.545 5.001 ( 3.903 0.000 -1.665) 4.244 5.152 ( -1.555 -0.000 4.130) 4.413 5.220 ( -3.772 -0.000 -5.289) 6.497 5.288 ( -3.182 -0.000 3.855) 4.999 5.291 ( 0.837 0.000 -3.092) 3.203 5.797 ( -1.780 -0.000 0.503) 1.850 5.800 ( -3.107 -0.000 -0.873) 3.227 5.933 ( 0.647 0.000 0.977) 1.172 5.993 ( 1.659 0.000 0.186) 1.669 6.029 ( 0.728 0.000 0.204) 0.756 6.062 ( 0.046 0.000 -0.295) 0.299 6.147 ( 0.434 0.000 -0.219) 0.486 6.348 ( -0.691 -0.000 0.969) 1.190 6.394 ( 1.291 0.000 -0.129) 1.297 6.396 ( -3.111 -0.000 -3.378) 4.592 7.533 ( -1.314 -0.000 -4.601) 4.785 7.611 ( -5.142 -0.000 2.878) 5.892 7.755 ( 1.904 0.000 -1.793) 2.616 7.762 ( -4.756 -0.000 4.465) 6.524 8.266 ( -2.509 -0.000 2.504) 3.544 8.322 ( 5.951 0.000 -6.613) 8.896 8.502 ( 1.441 0.000 4.015) 4.266 8.517 ( 1.743 0.000 0.681) 1.872 8.586 ( 3.532 0.000 -5.691) 6.698 8.710 ( 1.825 0.000 1.737) 2.520 8.828 ( 1.941 0.000 1.476) 2.438 8.859 ( 3.023 0.000 0.995) 3.183 ======================= Grid point 60 (25/44) ======================= q-point: ( 0.29 0.14 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( 6.365 4.228 -5.072) 9.172 0.804 ( 9.363 -3.757 2.097) 10.304 0.840 ( 5.414 -3.675 5.294) 8.417 0.936 ( 6.881 7.541 -2.240) 10.451 0.967 ( 7.376 -3.813 -1.496) 8.437 1.077 ( 6.727 3.454 -3.972) 8.542 1.272 ( 1.242 -0.491 -1.870) 2.298 1.295 ( -2.060 -0.063 -4.695) 5.128 1.350 ( -0.034 0.948 3.076) 3.219 1.500 ( 3.698 0.781 4.793) 6.104 1.518 ( 0.372 2.019 0.028) 2.053 1.577 ( -2.917 -1.831 -1.193) 3.645 1.621 ( -0.284 -0.274 -3.493) 3.515 1.723 ( -0.041 -0.580 -1.975) 2.058 1.790 ( 3.053 5.620 9.451) 11.412 1.794 ( 8.077 2.414 0.271) 8.434 2.004 ( -4.569 1.765 -5.153) 7.109 2.026 ( -0.279 1.067 0.229) 1.127 2.070 ( 2.311 2.530 2.813) 4.434 2.110 ( -3.179 0.821 -4.160) 5.300 2.175 ( -2.814 -1.221 0.284) 3.081 2.192 ( 2.434 -2.491 -1.514) 3.797 2.198 ( -2.617 -1.317 0.682) 3.008 2.320 ( 2.099 0.139 4.013) 4.531 2.441 ( -2.877 -4.846 4.534) 7.233 2.612 ( 1.651 2.865 -0.239) 3.315 2.651 ( 0.010 2.206 1.034) 2.436 2.732 ( -0.150 3.188 1.539) 3.544 2.758 ( -3.171 0.297 4.162) 5.241 2.847 ( -1.620 -1.727 -3.798) 4.476 2.901 ( -2.815 0.250 -1.460) 3.181 2.960 ( -1.812 0.107 0.754) 1.965 2.988 ( 0.809 -0.568 -2.917) 3.080 3.040 ( -1.194 -3.164 -3.069) 4.567 3.090 ( -1.383 -5.612 -0.065) 5.781 3.174 ( -1.586 2.384 -0.404) 2.892 3.196 ( 0.285 0.001 1.820) 1.842 3.266 ( 1.066 0.582 0.696) 1.400 3.280 ( 0.647 -0.889 -3.175) 3.360 3.323 ( -1.641 2.094 0.976) 2.834 3.350 ( 1.632 -1.212 -0.987) 2.260 3.414 ( -2.711 -0.187 -0.720) 2.811 3.461 ( -3.063 -2.846 -1.520) 4.449 3.484 ( -1.298 -0.074 -0.034) 1.300 3.556 ( 2.436 0.405 5.694) 6.206 3.598 ( 0.261 -0.331 -4.034) 4.056 3.677 ( 3.574 0.467 1.384) 3.861 3.738 ( -0.283 -0.205 -0.464) 0.581 3.772 ( 1.085 0.418 2.858) 3.086 3.959 ( 0.276 0.411 0.408) 0.642 3.980 ( 1.781 -0.152 -2.436) 3.021 4.052 ( -0.703 -0.375 2.875) 2.984 4.087 ( 2.044 1.672 -3.301) 4.228 4.138 ( -2.050 -1.188 0.212) 2.379 4.205 ( 1.267 -1.475 -0.799) 2.102 4.244 ( 3.442 -1.655 1.150) 3.989 4.290 ( 0.867 0.184 -1.004) 1.340 4.402 ( 3.371 1.344 3.148) 4.804 4.482 ( -2.995 0.026 2.426) 3.854 4.538 ( -3.051 -1.708 -1.124) 3.673 4.785 ( -1.154 1.366 -0.484) 1.853 4.841 ( -1.239 -1.733 -0.516) 2.193 4.937 ( -0.267 0.911 -0.672) 1.163 5.060 ( 3.097 -0.973 -1.455) 3.558 5.132 ( -2.707 0.417 -2.627) 3.795 5.154 ( -1.366 -0.342 1.019) 1.738 5.241 ( -2.692 1.404 3.923) 4.961 5.297 ( -0.313 -0.760 -1.987) 2.150 5.736 ( -4.312 -0.200 -1.009) 4.433 5.759 ( -3.031 -0.244 0.940) 3.183 5.960 ( 2.889 1.685 0.584) 3.395 5.995 ( 2.597 3.482 -0.384) 4.361 6.072 ( 1.402 -2.847 0.525) 3.217 6.102 ( 1.067 -3.780 -0.106) 3.929 6.177 ( 2.117 -0.196 2.269) 3.110 6.299 ( -4.201 0.032 -2.538) 4.909 6.361 ( -0.094 1.220 -0.021) 1.224 6.405 ( 0.699 0.759 -0.762) 1.283 7.494 ( -1.633 -0.439 -4.605) 4.906 7.536 ( -4.164 1.554 4.578) 6.380 7.732 ( -1.381 -0.269 1.171) 1.831 7.772 ( 1.264 0.346 -1.262) 1.819 8.239 ( -1.585 0.816 2.404) 2.993 8.358 ( 3.425 0.746 -5.134) 6.217 8.537 ( 0.436 -0.151 5.044) 5.065 8.548 ( 1.228 -0.170 0.429) 1.311 8.609 ( 2.569 0.312 -3.529) 4.376 8.731 ( 1.184 1.355 -0.301) 1.825 8.829 ( 1.752 1.421 0.213) 2.266 8.951 ( 1.480 -4.132 0.848) 4.470 ======================= Grid point 61 (26/44) ======================= q-point: ( 0.43 0.14 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 0.233 6.229 1.033) 6.318 0.824 ( 0.468 7.438 -5.333) 9.164 0.994 ( 5.272 1.126 -0.172) 5.394 0.997 ( 5.200 0.117 3.315) 6.168 1.106 ( 6.816 -1.135 1.910) 7.169 1.135 ( -3.181 2.262 -6.458) 7.546 1.159 ( 2.107 -0.676 -0.086) 2.214 1.314 ( 0.780 -1.998 0.501) 2.202 1.358 ( 0.220 0.813 2.896) 3.016 1.458 ( -1.193 7.206 -0.235) 7.308 1.482 ( -2.450 5.223 -3.968) 7.002 1.554 ( -2.139 -0.691 -0.881) 2.415 1.591 ( -0.333 -1.985 -1.464) 2.489 1.727 ( 2.936 1.431 5.304) 6.229 1.753 ( -1.376 4.179 5.846) 7.316 1.831 ( -4.473 3.764 -6.428) 8.689 1.921 ( 3.785 1.639 1.321) 4.330 2.003 ( -2.262 -2.072 -5.741) 6.509 2.050 ( 1.296 3.716 0.023) 3.935 2.102 ( 2.693 1.987 -0.941) 3.477 2.171 ( 0.778 -1.571 3.309) 3.745 2.223 ( 1.555 -4.098 5.765) 7.242 2.276 ( 3.993 -1.440 -1.321) 4.445 2.378 ( -0.237 0.124 -0.430) 0.507 2.482 ( -3.690 -4.172 2.011) 5.922 2.585 ( -1.287 1.338 1.611) 2.458 2.654 ( -0.408 -2.755 0.997) 2.959 2.697 ( 2.167 2.617 -2.318) 4.113 2.754 ( 2.054 -0.167 3.965) 4.468 2.819 ( -1.656 1.291 0.366) 2.131 2.869 ( -0.868 0.389 -1.422) 1.711 2.905 ( -1.307 1.040 -1.853) 2.494 3.012 ( -0.920 -3.496 -0.869) 3.718 3.064 ( -1.512 -3.070 -2.925) 4.502 3.104 ( -2.672 -1.635 1.507) 3.476 3.163 ( -1.052 2.704 -0.983) 3.063 3.190 ( 2.314 -1.765 -3.082) 4.239 3.252 ( -2.750 0.772 0.587) 2.916 3.262 ( -2.753 -0.101 -0.645) 2.829 3.299 ( -0.712 -2.948 1.951) 3.606 3.348 ( -1.711 -2.123 -1.540) 3.131 3.393 ( -1.156 -0.639 -1.584) 2.062 3.439 ( 1.166 -1.184 -2.059) 2.646 3.501 ( 0.326 1.584 3.704) 4.042 3.590 ( 1.019 0.288 -0.110) 1.065 3.619 ( 2.610 1.058 1.164) 3.047 3.722 ( 2.151 -0.176 -1.070) 2.409 3.732 ( 0.283 0.349 1.687) 1.746 3.813 ( 2.231 -0.598 3.873) 4.510 3.937 ( 0.777 1.385 -1.227) 2.007 3.992 ( -0.251 2.230 -3.133) 3.854 4.061 ( -0.191 -0.991 -0.215) 1.032 4.091 ( -0.128 -2.122 -1.156) 2.419 4.125 ( -0.805 0.035 3.310) 3.407 4.243 ( 1.504 -0.758 -0.358) 1.722 4.283 ( 0.067 2.185 0.336) 2.212 4.308 ( 1.516 -1.159 0.548) 1.985 4.438 ( 0.752 -0.953 -1.255) 1.746 4.467 ( 0.858 -0.572 3.478) 3.628 4.510 ( -2.763 -1.263 -1.947) 3.608 4.755 ( -0.403 1.120 -0.066) 1.192 4.845 ( -1.111 -1.800 -0.735) 2.239 4.916 ( -0.110 0.964 -0.339) 1.028 5.054 ( -1.020 1.687 -0.419) 2.015 5.134 ( -2.199 0.753 1.217) 2.623 5.148 ( 1.072 -4.274 -2.566) 5.099 5.213 ( -0.499 0.557 2.737) 2.838 5.290 ( -0.851 -0.588 -0.538) 1.166 5.679 ( -3.891 -1.497 -0.436) 4.192 5.729 ( -2.908 -1.882 0.509) 3.500 5.969 ( 2.068 2.864 0.076) 3.533 5.991 ( 2.268 2.547 -0.153) 3.414 6.133 ( 1.650 -1.553 0.092) 2.268 6.170 ( 2.143 -2.653 1.291) 3.647 6.221 ( -0.461 -0.640 -0.456) 0.911 6.232 ( -1.637 -1.234 -1.234) 2.392 6.340 ( -0.635 1.562 1.237) 2.091 6.388 ( 0.111 2.008 -1.262) 2.374 7.462 ( -2.270 -1.665 -3.142) 4.218 7.487 ( -2.219 0.896 3.262) 4.046 7.724 ( -1.207 -0.856 0.396) 1.532 7.774 ( 0.332 0.578 -0.789) 1.033 8.217 ( -0.489 1.014 1.475) 1.856 8.376 ( 1.868 0.167 -4.459) 4.837 8.550 ( -1.041 0.528 4.986) 5.121 8.557 ( 0.139 0.756 1.213) 1.436 8.632 ( 1.828 0.118 -1.952) 2.677 8.712 ( 0.792 2.857 -1.776) 3.456 8.842 ( 0.926 0.544 1.051) 1.503 9.014 ( 1.434 -2.441 -0.517) 2.878 ======================= Grid point 62 (27/44) ======================= q-point: (-0.43 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( -4.254 3.007 4.712) 7.024 0.693 ( 0.459 9.798 -5.088) 11.050 0.893 ( -6.015 7.619 -1.853) 9.882 0.991 ( -0.087 4.278 -1.790) 4.638 1.083 ( -1.642 5.196 4.399) 7.003 1.172 ( 1.876 0.049 1.144) 2.198 1.206 ( 0.129 2.059 -3.701) 4.237 1.300 ( -3.770 3.482 -0.756) 5.187 1.316 ( -1.090 2.983 -1.199) 3.394 1.420 ( -0.185 -3.240 2.619) 4.170 1.434 ( 1.805 -0.504 5.574) 5.880 1.526 ( -0.754 1.403 -0.510) 1.673 1.584 ( -2.223 -4.952 -6.181) 8.226 1.680 ( -1.377 1.524 0.415) 2.096 1.741 ( 0.714 3.916 -1.074) 4.123 1.783 ( 1.804 3.607 3.541) 5.367 1.940 ( 0.184 1.118 -0.891) 1.441 1.979 ( 1.539 -1.827 -1.689) 2.926 2.071 ( 2.659 -0.352 0.588) 2.745 2.111 ( 3.309 0.673 -2.569) 4.243 2.218 ( 1.460 0.066 0.997) 1.769 2.292 ( -0.806 3.429 -1.213) 3.726 2.353 ( 3.316 -3.262 2.172) 5.134 2.369 ( 2.338 -0.034 -0.847) 2.487 2.430 ( -7.135 -2.240 1.958) 7.730 2.565 ( -0.721 -0.792 1.286) 1.673 2.656 ( 0.175 -1.522 -0.518) 1.617 2.678 ( 0.110 2.538 -1.404) 2.903 2.770 ( 0.203 1.641 -0.416) 1.705 2.864 ( 3.411 -0.199 -1.175) 3.613 2.899 ( 5.034 -4.539 1.749) 7.001 2.912 ( -1.044 -2.262 0.299) 2.509 2.990 ( -4.147 0.995 -0.082) 4.266 3.037 ( -2.991 -1.177 -2.788) 4.255 3.080 ( -3.032 -1.927 2.198) 4.211 3.141 ( -1.311 0.023 1.670) 2.123 3.197 ( -2.494 -2.528 -3.262) 4.822 3.227 ( -0.555 -2.903 -1.029) 3.130 3.279 ( 0.275 -2.546 -1.435) 2.936 3.323 ( 0.298 -2.211 1.031) 2.458 3.377 ( 1.807 -0.734 0.711) 2.076 3.383 ( 0.170 1.889 0.090) 1.898 3.448 ( -1.150 0.332 -0.566) 1.325 3.497 ( 0.586 0.998 4.458) 4.605 3.597 ( 1.237 0.823 0.203) 1.500 3.630 ( 2.704 2.736 -0.544) 3.885 3.743 ( 1.205 -0.328 -1.216) 1.743 3.754 ( 1.664 0.833 0.543) 1.938 3.869 ( 0.747 -0.387 3.815) 3.906 3.915 ( -0.325 2.071 -2.303) 3.114 3.953 ( 0.652 0.451 -1.075) 1.335 4.049 ( -1.657 -0.792 0.576) 1.925 4.090 ( -1.787 1.099 0.532) 2.164 4.147 ( 1.189 -0.385 -0.930) 1.558 4.231 ( -2.643 -0.197 0.128) 2.653 4.285 ( 3.003 1.885 0.756) 3.625 4.312 ( -0.954 0.514 -0.311) 1.127 4.465 ( -1.129 0.913 -0.875) 1.696 4.466 ( 1.448 -0.320 -1.721) 2.272 4.530 ( 1.183 -3.826 0.823) 4.088 4.747 ( 0.440 -0.172 0.115) 0.486 4.845 ( -1.692 -1.731 -0.311) 2.441 4.920 ( 1.725 0.669 1.187) 2.198 5.026 ( -1.247 0.371 2.882) 3.162 5.085 ( -1.854 1.153 -0.815) 2.330 5.202 ( 0.129 -3.506 -1.144) 3.690 5.221 ( 0.580 0.180 -0.351) 0.702 5.294 ( -0.202 -1.937 0.017) 1.947 5.660 ( -2.157 -2.948 0.137) 3.655 5.724 ( -2.159 -3.178 -0.227) 3.849 5.953 ( 0.872 2.805 0.122) 2.940 5.992 ( 1.624 1.859 -0.307) 2.487 6.152 ( 0.387 1.010 0.101) 1.087 6.168 ( -2.204 0.215 -2.075) 3.034 6.244 ( 2.237 -1.887 0.906) 3.064 6.273 ( 0.725 -1.886 0.567) 2.099 6.315 ( -1.216 0.701 1.352) 1.949 6.353 ( 0.046 2.402 -0.960) 2.587 7.448 ( -1.764 -1.127 0.789) 2.237 7.467 ( -2.062 -2.365 -0.276) 3.150 7.717 ( -1.334 -0.691 0.526) 1.592 7.764 ( -0.216 0.398 -0.770) 0.893 8.211 ( 0.740 0.728 0.549) 1.174 8.373 ( 0.163 0.270 -3.908) 3.921 8.528 ( -2.564 1.544 5.632) 6.378 8.545 ( -0.400 1.314 1.511) 2.042 8.640 ( 1.127 1.007 -2.408) 2.843 8.669 ( -0.399 2.962 -2.525) 3.913 8.850 ( 0.596 1.272 3.338) 3.622 9.060 ( 1.900 -1.445 -2.570) 3.508 ======================= Grid point 63 (28/44) ======================= q-point: (-0.29 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( -6.609 3.082 5.391) 9.069 0.552 ( 1.528 11.269 -1.720) 11.501 0.727 ( -2.376 5.820 3.050) 6.987 0.896 ( -5.168 10.123 0.220) 11.367 0.936 ( -0.454 3.206 -3.569) 4.819 1.072 ( -3.708 6.047 -8.681) 11.210 1.222 ( -2.661 0.822 2.883) 4.008 1.230 ( -1.546 1.308 2.849) 3.495 1.266 ( 1.492 -0.841 4.414) 4.735 1.378 ( -7.483 8.353 5.892) 12.668 1.456 ( -2.301 0.435 -0.226) 2.352 1.545 ( 0.554 -4.647 1.538) 4.926 1.620 ( 2.980 -2.374 -1.407) 4.061 1.677 ( -1.593 -4.383 -7.609) 8.925 1.726 ( 2.057 -1.424 1.358) 2.846 1.771 ( 2.147 3.027 -2.517) 4.484 1.906 ( -1.290 0.912 -0.163) 1.588 2.076 ( 3.711 -2.852 -0.249) 4.687 2.107 ( 0.280 3.448 -4.117) 5.378 2.149 ( 1.831 -2.347 2.334) 3.783 2.192 ( 0.278 0.702 0.784) 1.088 2.240 ( 3.740 3.830 -0.976) 5.441 2.349 ( -3.396 -1.786 -2.661) 4.670 2.379 ( 0.015 0.738 -0.200) 0.765 2.490 ( 3.001 -3.320 2.248) 5.008 2.613 ( 2.212 -3.800 0.522) 4.428 2.633 ( 0.435 0.388 -2.303) 2.375 2.709 ( -1.929 -0.402 -2.867) 3.479 2.792 ( 6.398 -1.992 -0.257) 6.705 2.878 ( -4.200 -1.875 -0.725) 4.656 2.922 ( 0.339 0.199 -1.675) 1.721 2.970 ( -3.693 1.151 -0.425) 3.891 2.986 ( 1.709 -3.006 4.221) 5.457 3.007 ( 4.357 0.425 1.292) 4.564 3.067 ( -3.824 -2.588 3.141) 5.585 3.128 ( -0.644 -0.776 0.022) 1.009 3.208 ( -1.589 -5.465 -3.150) 6.505 3.234 ( -2.363 -1.038 -0.349) 2.605 3.312 ( -0.763 -2.602 2.452) 3.656 3.344 ( -0.663 1.456 0.815) 1.795 3.367 ( 3.951 2.113 -0.375) 4.497 3.403 ( -0.116 1.607 0.048) 1.612 3.424 ( 0.559 -0.258 2.568) 2.640 3.506 ( -0.380 0.465 0.338) 0.689 3.604 ( 0.962 1.685 2.859) 3.455 3.655 ( 3.578 0.999 -0.898) 3.822 3.739 ( 0.465 1.409 -0.721) 1.650 3.762 ( -0.206 0.912 -1.816) 2.043 3.851 ( 1.816 2.002 -0.221) 2.712 3.917 ( 0.475 1.392 0.826) 1.687 3.950 ( -2.072 -1.292 0.113) 2.444 4.007 ( -6.008 -1.039 -0.253) 6.103 4.054 ( 0.119 2.334 1.172) 2.615 4.113 ( -1.478 2.882 -3.628) 4.863 4.220 ( -0.466 0.683 3.067) 3.176 4.284 ( 0.180 0.350 -2.217) 2.251 4.319 ( 2.852 1.170 -0.041) 3.083 4.399 ( -0.222 4.675 -1.043) 4.795 4.506 ( 0.306 -1.721 0.811) 1.927 4.592 ( 0.085 -4.071 -2.654) 4.861 4.779 ( 1.602 -2.093 0.491) 2.681 4.839 ( -2.280 -2.093 0.550) 3.144 4.940 ( 2.068 1.860 1.037) 2.969 5.011 ( -2.240 0.640 1.650) 2.855 5.079 ( 1.705 -1.179 3.324) 3.918 5.213 ( -0.925 0.417 0.985) 1.414 5.246 ( 1.331 -2.372 -1.205) 2.975 5.326 ( 0.141 -3.218 -3.283) 4.599 5.690 ( -0.228 -3.965 0.405) 3.992 5.742 ( -1.234 -3.639 -1.030) 3.978 5.933 ( 0.783 1.904 1.577) 2.593 5.989 ( 0.916 1.208 -0.706) 1.672 6.130 ( -0.502 1.995 -0.225) 2.069 6.136 ( 0.036 1.173 0.263) 1.203 6.263 ( 1.435 3.822 -1.713) 4.427 6.297 ( -0.644 -1.829 -0.368) 1.974 6.313 ( -0.294 -2.480 0.892) 2.652 6.340 ( -0.125 -0.116 1.621) 1.630 7.439 ( -0.927 -0.567 2.656) 2.870 7.492 ( -1.618 -5.569 -0.581) 5.828 7.705 ( -1.075 -0.038 0.864) 1.379 7.755 ( -0.532 -0.442 -1.292) 1.466 8.228 ( 2.284 0.237 -0.098) 2.298 8.344 ( -2.172 -0.049 -2.564) 3.361 8.482 ( -2.280 2.515 5.421) 6.396 8.526 ( -0.385 1.494 1.935) 2.475 8.601 ( -1.223 3.538 -2.156) 4.320 8.624 ( 0.080 1.240 -3.906) 4.098 8.854 ( 0.699 2.274 5.710) 6.186 9.084 ( 1.502 -0.222 -5.961) 6.152 ======================= Grid point 64 (29/44) ======================= q-point: (-0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 6.167 6.623 5.419) 10.548 0.468 ( 3.022 5.122 5.612) 8.177 0.667 ( 1.472 4.867 -1.486) 5.298 0.766 ( 0.975 1.974 1.310) 2.562 0.862 ( -0.248 5.161 -5.524) 7.563 0.919 ( -1.679 4.139 -9.120) 10.155 1.084 ( -4.095 16.303 14.378) 22.120 1.208 ( -0.945 0.133 2.547) 2.720 1.247 ( 0.910 -0.880 0.636) 1.417 1.356 ( -0.880 3.708 -5.193) 6.442 1.391 ( 1.164 -4.630 9.588) 10.711 1.616 ( -0.229 -1.814 0.221) 1.842 1.643 ( -2.249 0.317 -5.171) 5.647 1.673 ( -1.273 -4.213 -8.362) 9.450 1.760 ( -0.478 -2.561 0.534) 2.660 1.791 ( 1.297 -2.023 -5.703) 6.189 1.914 ( 1.576 -1.661 4.293) 4.865 2.018 ( -0.696 -0.997 -4.386) 4.551 2.171 ( 0.593 2.457 4.271) 4.963 2.199 ( 0.430 -2.413 3.551) 4.315 2.235 ( 3.649 4.575 0.556) 5.878 2.261 ( 3.043 -1.560 0.167) 3.424 2.313 ( -1.236 -1.495 -4.576) 4.970 2.340 ( -3.919 -0.563 -2.956) 4.941 2.549 ( -4.224 -2.710 3.088) 5.892 2.616 ( -1.007 -0.794 -1.024) 1.641 2.684 ( 0.883 -0.457 -1.200) 1.558 2.719 ( 2.569 -3.657 -3.402) 5.617 2.842 ( -3.020 -1.802 0.052) 3.517 2.865 ( -3.105 -1.700 -1.642) 3.902 2.914 ( 4.928 2.022 -1.407) 5.509 2.933 ( 1.423 0.907 -1.309) 2.136 3.021 ( 0.436 0.976 1.827) 2.116 3.072 ( 1.314 -3.258 -1.679) 3.893 3.086 ( 0.665 -0.294 4.258) 4.319 3.149 ( -0.330 -2.293 0.087) 2.318 3.213 ( -0.571 -1.823 1.540) 2.453 3.259 ( 0.076 -3.870 -1.537) 4.164 3.303 ( -1.235 3.436 3.822) 5.285 3.348 ( -0.390 1.885 -0.362) 1.959 3.378 ( 0.634 0.881 1.617) 1.947 3.397 ( 1.494 0.214 1.701) 2.275 3.432 ( -0.521 -0.039 1.662) 1.742 3.499 ( 1.049 0.315 -2.093) 2.362 3.585 ( -2.262 1.516 3.638) 4.545 3.681 ( 1.731 1.472 -0.772) 2.400 3.703 ( -3.155 1.131 -2.207) 4.013 3.740 ( 1.455 -0.375 -2.536) 2.948 3.851 ( -1.225 2.430 1.803) 3.264 3.888 ( 1.555 2.851 -0.876) 3.364 3.949 ( 0.351 -1.735 0.790) 1.939 3.966 ( -0.261 -1.535 -0.671) 1.696 4.014 ( -1.137 3.042 0.060) 3.248 4.036 ( -0.264 3.271 -1.347) 3.547 4.195 ( -0.767 2.856 2.121) 3.640 4.246 ( 0.257 4.394 -3.181) 5.431 4.335 ( -0.899 1.175 0.838) 1.700 4.353 ( 0.776 1.447 -0.774) 1.815 4.529 ( -0.613 -1.117 2.996) 3.256 4.611 ( -0.243 -1.402 -4.280) 4.510 4.836 ( -1.979 -2.298 0.838) 3.146 4.847 ( 2.099 -2.919 0.212) 3.601 4.939 ( -0.291 1.592 0.769) 1.792 4.970 ( 0.371 2.186 -1.371) 2.607 5.157 ( 0.877 -2.802 6.286) 6.938 5.196 ( -1.112 0.184 2.428) 2.677 5.291 ( 1.075 -1.915 -1.133) 2.471 5.346 ( -0.613 -2.557 -5.772) 6.343 5.747 ( 0.393 -3.825 0.489) 3.876 5.767 ( -0.780 -3.326 -1.102) 3.590 5.952 ( 0.627 -0.512 2.538) 2.664 5.985 ( 0.173 0.264 -0.720) 0.786 6.092 ( 0.627 3.769 0.937) 3.934 6.117 ( -0.971 2.534 -1.121) 2.936 6.273 ( 4.262 -0.792 0.072) 4.336 6.288 ( -2.532 -0.754 -1.028) 2.835 6.345 ( -0.714 -1.455 1.098) 1.958 6.355 ( 2.134 -1.729 0.496) 2.791 7.499 ( 3.538 -5.753 4.532) 8.134 7.541 ( -1.447 -4.999 -0.256) 5.211 7.700 ( 0.336 0.013 1.596) 1.631 7.746 ( -1.029 -0.813 -1.955) 2.354 8.265 ( -2.354 -0.973 1.550) 2.982 8.295 ( -0.282 -0.191 -0.942) 1.001 8.450 ( 0.524 2.568 3.980) 4.765 8.519 ( 1.054 0.636 1.734) 2.127 8.532 ( -0.343 2.805 -2.306) 3.648 8.590 ( -0.074 1.399 -3.782) 4.033 8.852 ( 0.934 3.708 6.736) 7.745 9.038 ( -1.136 4.164 -10.182) 11.059 ======================= Grid point 67 (30/44) ======================= q-point: ( 0.29 0.29 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( -0.579 -0.000 1.525) 1.632 0.831 ( 4.995 0.000 -3.597) 6.155 0.972 ( 7.227 0.000 6.824) 9.940 1.043 ( 5.338 0.000 -2.246) 5.791 1.070 ( 8.105 0.000 2.097) 8.371 1.160 ( -1.260 -0.000 -3.116) 3.361 1.266 ( 1.253 0.000 -6.709) 6.825 1.301 ( 5.421 0.000 -9.036) 10.537 1.353 ( 0.615 0.000 4.046) 4.092 1.486 ( -5.544 -0.000 2.169) 5.953 1.526 ( -1.128 -0.000 1.656) 2.003 1.583 ( 5.247 0.000 0.933) 5.329 1.639 ( 2.131 0.000 -1.067) 2.383 1.706 ( -1.900 -0.000 1.244) 2.271 1.871 ( -6.739 -0.000 -5.819) 8.904 1.913 ( 1.091 0.000 4.867) 4.987 1.962 ( 7.968 0.000 2.043) 8.226 1.974 ( -7.016 -0.000 -0.710) 7.052 2.057 ( 2.328 0.000 -4.637) 5.189 2.069 ( -5.532 -0.000 0.933) 5.610 2.180 ( 5.478 0.000 4.469) 7.070 2.236 ( 3.941 0.000 -0.713) 4.005 2.244 ( 3.119 0.000 2.939) 4.286 2.331 ( -4.282 -0.000 -0.936) 4.383 2.401 ( 4.999 0.000 3.754) 6.252 2.632 ( -6.494 -0.000 4.743) 8.042 2.662 ( -1.496 -0.000 3.059) 3.405 2.723 ( 1.090 0.000 -0.996) 1.477 2.763 ( -3.142 -0.000 -4.558) 5.536 2.802 ( 0.960 0.000 0.707) 1.192 2.858 ( -3.246 -0.000 1.154) 3.445 2.895 ( -1.163 -0.000 -1.293) 1.739 2.968 ( -1.188 -0.000 -2.575) 2.836 3.038 ( -1.740 -0.000 1.129) 2.075 3.038 ( 1.655 0.000 -3.047) 3.467 3.176 ( 1.517 0.000 -0.718) 1.678 3.188 ( -2.775 -0.000 0.695) 2.861 3.238 ( -2.133 -0.000 -0.929) 2.326 3.290 ( -1.237 -0.000 -2.096) 2.434 3.293 ( -9.544 -0.000 -1.397) 9.646 3.335 ( 2.943 0.000 -0.546) 2.993 3.360 ( -0.480 -0.000 -0.844) 0.971 3.414 ( 2.922 0.000 -1.657) 3.359 3.506 ( 1.626 0.000 2.769) 3.211 3.597 ( 2.173 0.000 -2.757) 3.511 3.619 ( 1.374 0.000 5.533) 5.701 3.718 ( -1.187 -0.000 -0.902) 1.491 3.761 ( 4.288 0.000 1.124) 4.433 3.819 ( 2.707 0.000 3.872) 4.725 3.939 ( -1.565 -0.000 -1.319) 2.047 4.025 ( 4.535 0.000 -2.790) 5.325 4.039 ( -2.935 -0.000 1.972) 3.536 4.052 ( -3.715 -0.000 -3.462) 5.078 4.120 ( 0.023 0.000 3.069) 3.069 4.240 ( 3.834 0.000 0.002) 3.834 4.280 ( 2.054 0.000 0.344) 2.083 4.350 ( 4.778 0.000 0.220) 4.784 4.427 ( -3.763 -0.000 1.184) 3.945 4.456 ( -0.212 -0.000 -3.328) 3.334 4.468 ( -2.061 -0.000 3.285) 3.878 4.783 ( -0.273 -0.000 -0.568) 0.630 4.809 ( -0.993 -0.000 -0.114) 0.999 4.930 ( -0.872 -0.000 -0.585) 1.050 5.074 ( 1.110 0.000 -2.731) 2.948 5.093 ( -0.973 -0.000 -4.836) 4.933 5.137 ( -2.651 -0.000 4.804) 5.487 5.223 ( -1.753 -0.000 3.970) 4.340 5.278 ( -0.659 -0.000 -1.964) 2.072 5.657 ( -4.639 -0.000 -0.761) 4.701 5.700 ( -4.118 -0.000 0.839) 4.203 6.033 ( 2.496 0.000 0.713) 2.596 6.061 ( 0.140 0.000 0.189) 0.235 6.073 ( 3.346 0.000 -0.825) 3.446 6.104 ( 3.920 0.000 0.728) 3.987 6.210 ( 1.179 0.000 1.993) 2.316 6.222 ( -3.902 -0.000 -3.231) 5.066 6.365 ( -0.686 -0.000 0.965) 1.184 6.418 ( 0.491 0.000 -0.526) 0.720 7.437 ( -3.006 -0.000 -4.062) 5.053 7.503 ( -3.302 -0.000 3.859) 5.079 7.711 ( -1.365 -0.000 0.883) 1.625 7.782 ( 0.419 0.000 -1.419) 1.480 8.234 ( -1.094 -0.000 3.144) 3.329 8.379 ( 1.876 0.000 -6.298) 6.571 8.566 ( 0.150 0.000 6.212) 6.214 8.571 ( 1.365 0.000 -0.013) 1.365 8.627 ( 1.688 0.000 -3.584) 3.962 8.749 ( 0.482 0.000 1.362) 1.444 8.886 ( 1.327 0.000 0.442) 1.398 8.945 ( 2.656 0.000 -0.973) 2.829 ======================= Grid point 68 (31/44) ======================= q-point: ( 0.43 0.29 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( -1.818 6.905 2.443) 7.547 0.843 ( -1.936 1.314 -3.541) 4.244 1.046 ( -2.313 2.906 -2.091) 4.263 1.075 ( 3.728 -1.355 4.408) 5.930 1.146 ( 1.458 -1.036 0.155) 1.795 1.202 ( 3.362 3.126 -1.991) 5.004 1.225 ( 5.653 4.614 -0.970) 7.361 1.337 ( 1.922 0.991 -1.303) 2.525 1.389 ( 1.275 1.682 0.809) 2.261 1.435 ( -2.693 -4.032 -3.606) 6.043 1.502 ( -1.266 2.247 -1.406) 2.937 1.553 ( -2.043 8.848 0.388) 9.089 1.654 ( 3.362 5.550 0.726) 6.530 1.734 ( 0.261 -4.080 3.188) 5.184 1.780 ( -1.607 2.689 -5.798) 6.590 1.847 ( 1.005 1.730 -0.395) 2.040 1.932 ( 0.226 0.141 3.143) 3.154 1.988 ( -3.965 -0.098 -0.525) 4.001 2.081 ( 3.750 -2.248 2.545) 5.058 2.104 ( 0.228 1.548 -1.983) 2.526 2.219 ( -1.498 -0.806 2.395) 2.937 2.270 ( 5.077 1.864 2.995) 6.182 2.300 ( -1.201 -3.480 0.143) 3.684 2.361 ( 6.388 -1.843 -0.555) 6.672 2.457 ( -0.167 3.285 -0.407) 3.315 2.568 ( -1.617 -1.082 0.198) 1.956 2.587 ( -5.122 0.912 5.583) 7.631 2.723 ( -0.122 0.014 -2.605) 2.608 2.774 ( -2.408 -6.099 -1.884) 6.822 2.796 ( 0.029 -2.262 0.223) 2.273 2.846 ( -3.150 0.896 1.101) 3.455 2.876 ( 1.955 0.037 2.045) 2.829 2.967 ( -1.664 -1.043 0.638) 2.065 3.005 ( -1.481 -0.751 -0.145) 1.667 3.043 ( -1.835 -1.356 -4.335) 4.899 3.098 ( -6.782 0.057 -0.949) 6.848 3.164 ( -5.166 -1.909 -2.592) 6.087 3.187 ( -2.947 0.359 -2.266) 3.735 3.237 ( 4.101 -0.567 -0.591) 4.182 3.297 ( 2.861 0.539 -1.292) 3.185 3.367 ( 2.764 0.385 0.712) 2.881 3.396 ( 2.728 -1.058 0.516) 2.971 3.451 ( 1.353 0.252 -0.920) 1.656 3.526 ( -0.870 0.393 3.555) 3.681 3.617 ( 1.680 1.196 0.049) 2.063 3.658 ( 1.458 -1.041 1.895) 2.608 3.714 ( 0.484 -0.953 0.165) 1.081 3.793 ( 2.023 1.829 -0.631) 2.800 3.876 ( 3.062 0.879 4.258) 5.318 3.919 ( -3.202 -1.775 -2.054) 4.198 3.984 ( -1.707 1.262 -0.851) 2.287 4.013 ( -1.509 -1.889 0.897) 2.578 4.079 ( 2.575 0.268 -2.296) 3.460 4.136 ( -0.221 -1.149 2.274) 2.558 4.255 ( -0.668 2.341 -1.058) 2.655 4.313 ( 0.288 -0.405 1.363) 1.450 4.369 ( 2.478 3.157 1.489) 4.281 4.402 ( -2.185 -3.003 -1.746) 4.104 4.437 ( 1.182 -0.468 -1.029) 1.635 4.503 ( 1.904 -1.038 0.445) 2.214 4.768 ( -0.015 1.296 0.044) 1.296 4.807 ( -0.957 -1.293 -0.334) 1.643 4.918 ( -0.166 -0.144 0.535) 0.578 5.059 ( -1.059 1.481 -0.593) 1.915 5.085 ( -1.642 -1.811 -0.022) 2.445 5.109 ( -1.258 -1.572 -1.444) 2.477 5.228 ( 0.468 0.207 1.876) 1.944 5.260 ( -1.454 -0.687 -0.447) 1.669 5.602 ( -3.086 -1.246 -0.235) 3.336 5.653 ( -3.495 -1.692 0.199) 3.888 6.028 ( 0.373 2.625 0.619) 2.723 6.051 ( 0.958 1.903 -0.644) 2.226 6.143 ( 1.578 -1.853 -1.405) 2.810 6.162 ( -0.313 0.092 -0.675) 0.749 6.182 ( 1.981 -1.987 0.940) 2.959 6.226 ( -0.315 -0.866 0.519) 1.057 6.349 ( -1.061 1.012 1.688) 2.236 6.413 ( 0.402 1.400 -0.952) 1.740 7.384 ( -3.009 -1.411 -2.383) 4.090 7.466 ( -2.822 0.136 1.993) 3.458 7.701 ( -0.881 -0.384 1.309) 1.624 7.776 ( -0.180 0.299 -1.446) 1.488 8.231 ( -0.127 0.518 2.449) 2.506 8.377 ( 0.974 0.080 -6.114) 6.192 8.576 ( 0.034 1.443 3.399) 3.692 8.583 ( 0.323 1.091 3.068) 3.272 8.643 ( 1.312 -0.364 -2.130) 2.528 8.746 ( -0.094 1.789 0.496) 1.859 8.888 ( 1.311 1.916 1.050) 2.548 8.999 ( 1.766 -2.608 -2.074) 3.771 ======================= Grid point 69 (32/44) ======================= q-point: (-0.43 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( -3.259 8.486 5.684) 10.721 0.764 ( -0.834 4.157 -4.216) 5.979 0.941 ( -1.224 7.698 1.692) 7.977 1.104 ( 2.665 5.667 -2.069) 6.595 1.161 ( -0.942 1.140 -1.031) 1.803 1.167 ( -1.093 8.907 2.523) 9.321 1.224 ( 1.814 -0.859 2.729) 3.388 1.302 ( -1.644 5.446 0.914) 5.762 1.368 ( -2.596 -1.971 -1.679) 3.667 1.398 ( -0.537 7.986 -3.229) 8.630 1.458 ( -0.160 -3.995 -4.950) 6.363 1.467 ( 0.698 2.006 1.649) 2.689 1.603 ( 0.643 6.343 1.398) 6.527 1.656 ( -2.381 1.815 -4.916) 5.756 1.835 ( 5.671 1.805 0.044) 5.952 1.893 ( 1.528 4.372 4.337) 6.346 1.931 ( 0.071 -1.438 1.377) 1.992 2.019 ( 2.982 -3.798 0.369) 4.843 2.046 ( -1.022 0.281 -2.374) 2.600 2.125 ( -1.325 -0.747 -2.951) 3.321 2.191 ( -0.328 -0.851 -3.139) 3.269 2.321 ( -2.262 0.212 4.377) 4.932 2.367 ( 3.282 -2.383 3.999) 5.696 2.400 ( 2.080 4.353 -1.446) 5.036 2.457 ( 2.283 4.715 0.561) 5.269 2.507 ( -1.864 -4.780 4.522) 6.839 2.620 ( 0.759 -4.308 -2.050) 4.831 2.693 ( -0.318 1.045 -4.782) 4.905 2.791 ( -5.286 -2.537 1.969) 6.185 2.808 ( 0.909 -0.207 0.419) 1.022 2.860 ( -1.102 -5.910 1.049) 6.103 2.907 ( -0.188 -1.612 2.454) 2.942 2.936 ( -3.210 0.347 -5.482) 6.362 2.987 ( 0.341 -0.612 3.511) 3.580 3.041 ( -0.147 -2.114 1.824) 2.796 3.048 ( -3.057 -5.543 -1.913) 6.612 3.135 ( -1.616 -0.537 -3.906) 4.261 3.156 ( -1.947 -3.840 -2.006) 4.750 3.278 ( 2.275 1.250 1.224) 2.870 3.355 ( 4.327 -0.349 -0.837) 4.421 3.401 ( 1.531 0.478 -0.692) 1.746 3.434 ( -0.631 1.777 -0.221) 1.898 3.442 ( 1.130 0.647 1.636) 2.091 3.507 ( -1.641 -0.209 1.908) 2.525 3.637 ( 1.810 0.877 2.808) 3.454 3.687 ( 2.106 0.917 -1.258) 2.619 3.748 ( -0.018 -1.766 1.579) 2.369 3.791 ( 1.640 1.838 -2.436) 3.465 3.870 ( -2.733 -0.259 0.344) 2.767 3.911 ( 0.104 -0.502 1.590) 1.671 3.959 ( -0.431 0.843 1.743) 1.984 4.016 ( -1.565 1.383 -0.434) 2.133 4.085 ( 0.207 -0.976 0.110) 1.004 4.155 ( 0.670 -0.301 -2.643) 2.743 4.215 ( -0.105 0.771 0.625) 0.998 4.287 ( -2.865 0.263 -0.653) 2.951 4.381 ( 3.625 2.614 1.179) 4.622 4.444 ( 0.412 -4.262 -1.251) 4.461 4.465 ( 1.808 -0.286 -0.441) 1.882 4.516 ( -0.697 1.155 -0.016) 1.349 4.759 ( 0.669 0.529 -0.045) 0.854 4.800 ( -1.560 -0.885 -0.310) 1.820 4.950 ( 1.978 -1.496 2.459) 3.493 5.018 ( -2.466 0.860 2.776) 3.811 5.072 ( 0.134 -0.029 -1.766) 1.771 5.141 ( -0.060 -4.356 -2.662) 5.105 5.229 ( -0.397 0.198 0.434) 0.620 5.257 ( -0.849 -1.550 0.130) 1.772 5.597 ( -1.018 -2.760 0.266) 2.954 5.642 ( -2.129 -3.402 -0.736) 4.080 5.997 ( -0.012 2.647 1.117) 2.873 6.036 ( 0.748 2.066 -0.983) 2.406 6.130 ( -0.537 -0.151 -0.329) 0.648 6.188 ( 0.926 0.846 0.086) 1.258 6.238 ( -0.012 -2.150 -0.572) 2.225 6.243 ( 0.257 -2.645 0.825) 2.783 6.325 ( -0.586 1.439 1.850) 2.416 6.386 ( 0.111 2.440 -1.593) 2.916 7.374 ( -1.255 -2.977 -0.475) 3.266 7.430 ( -2.458 -0.408 0.371) 2.519 7.701 ( -0.443 -0.199 1.617) 1.688 7.761 ( -0.303 0.492 -1.528) 1.634 8.237 ( 0.778 0.410 1.757) 1.965 8.355 ( -0.526 0.656 -4.893) 4.965 8.561 ( -0.299 2.468 3.718) 4.473 8.576 ( 0.208 2.176 2.927) 3.653 8.650 ( 0.775 0.747 -2.447) 2.673 8.705 ( -0.298 3.549 -0.993) 3.697 8.892 ( 0.643 1.094 3.714) 3.925 9.042 ( 0.914 -2.411 -3.890) 4.667 ======================= Grid point 70 (33/44) ======================= q-point: (-0.29 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( -1.062 6.430 8.895) 11.027 0.690 ( 2.139 5.370 -5.862) 8.232 0.847 ( 2.068 8.667 5.990) 10.736 0.989 ( -2.769 11.880 0.815) 12.226 1.041 ( -1.493 5.264 -7.191) 9.035 1.067 ( 4.215 10.840 -3.433) 12.126 1.232 ( 1.049 1.405 1.340) 2.207 1.271 ( -0.998 3.209 -1.439) 3.656 1.303 ( 1.593 1.356 7.272) 7.567 1.388 ( -3.072 -4.352 2.842) 6.038 1.424 ( -2.515 3.944 2.425) 5.269 1.507 ( 0.958 -2.890 -4.192) 5.181 1.551 ( -1.122 0.824 0.177) 1.403 1.611 ( 0.199 -1.823 -7.897) 8.108 1.815 ( -0.402 7.918 3.564) 8.693 1.869 ( 3.166 5.637 -2.022) 6.774 1.926 ( 0.642 0.908 2.227) 2.489 2.020 ( -1.745 -0.818 -5.555) 5.880 2.097 ( -1.792 -4.263 0.716) 4.679 2.147 ( 0.092 -5.036 -2.629) 5.682 2.231 ( 5.594 0.145 3.173) 6.433 2.284 ( -2.808 0.677 1.719) 3.361 2.364 ( -3.983 2.438 0.220) 4.675 2.380 ( 3.393 4.625 -1.791) 6.009 2.455 ( -0.954 -3.214 3.574) 4.900 2.588 ( 0.232 -1.923 -6.677) 6.952 2.623 ( 1.094 -2.104 1.808) 2.982 2.694 ( -2.078 -0.018 -1.741) 2.711 2.783 ( -1.980 -2.371 2.643) 4.065 2.835 ( -2.985 -1.570 0.790) 3.464 2.867 ( 5.253 -0.981 -2.069) 5.731 2.920 ( -1.240 -3.415 -2.440) 4.377 2.967 ( 0.603 -5.981 4.562) 7.546 3.028 ( 0.067 -1.502 4.368) 4.619 3.080 ( 0.785 -2.328 -3.587) 4.348 3.109 ( 1.284 -1.992 2.806) 3.673 3.122 ( 1.906 -2.961 -5.026) 6.137 3.168 ( -1.887 -2.803 -1.038) 3.535 3.307 ( 1.526 0.598 3.973) 4.298 3.360 ( -1.192 1.142 -0.671) 1.782 3.404 ( 0.454 0.400 -0.743) 0.958 3.417 ( -2.054 -0.698 0.433) 2.212 3.450 ( 1.761 1.693 1.278) 2.757 3.498 ( 0.115 -0.311 -1.127) 1.175 3.639 ( -2.003 2.104 4.258) 5.154 3.708 ( 2.312 0.428 -0.527) 2.410 3.739 ( -1.535 0.721 -0.348) 1.732 3.765 ( -0.356 2.311 -1.335) 2.692 3.887 ( 0.295 -1.436 1.059) 1.808 3.911 ( -0.835 -2.142 -0.813) 2.438 3.939 ( -0.657 2.938 1.928) 3.575 3.967 ( 2.009 2.311 -0.478) 3.099 4.075 ( -2.175 1.400 1.297) 2.894 4.142 ( 0.557 2.697 -3.683) 4.599 4.222 ( -0.264 -0.368 2.026) 2.076 4.267 ( 0.385 -1.584 -2.068) 2.633 4.395 ( 0.474 2.597 1.779) 3.183 4.437 ( -0.513 3.917 -1.706) 4.303 4.493 ( -0.093 -1.063 0.451) 1.159 4.520 ( 0.565 -4.620 -1.887) 5.022 4.782 ( 1.124 -1.268 0.310) 1.723 4.787 ( -1.134 -1.268 -0.079) 1.703 4.979 ( -1.578 1.145 1.758) 2.626 5.008 ( 1.733 0.077 1.193) 2.105 5.092 ( 1.148 -1.701 2.143) 2.967 5.183 ( -0.608 -3.807 -3.197) 5.008 5.225 ( -1.028 -0.774 1.949) 2.336 5.272 ( 0.370 -2.083 -2.202) 3.054 5.639 ( 0.268 -3.913 0.869) 4.017 5.668 ( -0.575 -4.089 -1.510) 4.397 5.974 ( 0.226 1.920 1.852) 2.677 6.012 ( 0.037 1.787 -1.360) 2.246 6.143 ( 1.640 0.216 1.175) 2.029 6.168 ( -0.756 1.319 -0.769) 1.704 6.261 ( -1.201 -1.278 0.325) 1.783 6.267 ( 0.574 -1.180 -0.182) 1.325 6.316 ( -1.070 -0.240 1.418) 1.792 6.351 ( 1.258 2.048 -1.704) 2.947 7.412 ( -0.320 -2.338 0.738) 2.472 7.422 ( 0.334 -3.191 -0.162) 3.212 7.704 ( 0.135 0.159 1.570) 1.584 7.744 ( -0.093 0.465 -1.765) 1.827 8.253 ( -0.162 -0.119 1.968) 1.978 8.313 ( -0.420 1.228 -3.474) 3.708 8.537 ( 0.240 3.134 4.020) 5.103 8.559 ( 0.210 2.270 2.446) 3.344 8.621 ( -0.369 2.773 -2.580) 3.806 8.648 ( 0.466 3.588 -2.981) 4.689 8.907 ( 0.317 0.753 6.364) 6.417 9.055 ( -0.334 -1.458 -6.227) 6.404 ======================= Grid point 71 (34/44) ======================= q-point: (-0.14 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 3.917 0.218 2.714) 4.770 0.655 ( 5.499 4.625 -6.494) 9.685 0.833 ( 4.916 7.237 7.677) 11.639 0.857 ( 3.131 6.826 -0.531) 7.529 0.879 ( -1.979 7.677 -8.834) 11.870 1.004 ( 5.158 8.569 -4.454) 10.949 1.237 ( 1.698 1.738 0.957) 2.612 1.264 ( 2.242 -0.319 -0.493) 2.317 1.318 ( 0.630 7.794 10.731) 13.278 1.374 ( -0.079 0.411 -1.435) 1.495 1.407 ( 2.516 -3.828 8.731) 9.860 1.537 ( 0.045 -1.453 -1.636) 2.189 1.549 ( -1.202 -3.206 0.194) 3.429 1.632 ( -0.545 -3.497 -4.926) 6.065 1.719 ( -2.823 1.368 1.045) 3.306 1.815 ( 1.789 5.665 -4.570) 7.495 1.975 ( 3.082 -1.134 -0.071) 3.285 1.986 ( 1.393 0.759 -1.844) 2.433 2.138 ( -1.058 -3.092 2.794) 4.300 2.186 ( -5.196 -1.664 -0.748) 5.507 2.208 ( -5.235 -0.206 -2.287) 5.717 2.228 ( -4.524 -2.380 -3.729) 6.328 2.340 ( 2.062 4.694 -1.343) 5.300 2.360 ( 4.159 1.626 2.610) 5.172 2.456 ( -4.026 -0.622 3.833) 5.594 2.593 ( -0.050 -0.345 -0.634) 0.723 2.644 ( -3.196 -1.857 -1.674) 4.057 2.691 ( 1.780 -3.873 -1.368) 4.476 2.763 ( -4.275 -1.438 2.278) 5.053 2.823 ( 0.015 0.065 1.640) 1.642 2.959 ( 1.985 -0.640 -2.865) 3.544 2.982 ( 4.135 -3.872 -1.136) 5.777 3.038 ( -0.651 1.489 -0.904) 1.859 3.058 ( 0.817 -2.912 1.955) 3.602 3.103 ( 0.521 -1.608 -1.367) 2.174 3.127 ( 0.743 -1.377 -0.336) 1.600 3.175 ( 1.290 -1.569 0.201) 2.041 3.232 ( 2.908 -3.719 -0.464) 4.744 3.316 ( -1.453 0.533 3.398) 3.734 3.323 ( -3.286 0.529 -0.025) 3.329 3.384 ( -0.900 2.388 0.498) 2.600 3.410 ( 0.154 -2.470 -1.703) 3.004 3.459 ( 2.635 1.891 1.791) 3.705 3.502 ( -0.635 -0.480 -1.652) 1.834 3.583 ( -2.681 1.630 4.116) 5.175 3.680 ( -2.561 1.581 -1.972) 3.598 3.700 ( -0.938 1.831 2.041) 2.898 3.756 ( 0.822 0.776 -1.965) 2.267 3.834 ( -3.511 2.162 1.507) 4.390 3.942 ( 2.761 -0.753 -0.578) 2.920 3.957 ( 0.959 0.093 -0.568) 1.118 4.007 ( 4.487 0.962 0.014) 4.589 4.038 ( 0.101 1.085 1.415) 1.787 4.084 ( -0.062 2.524 -1.272) 2.827 4.230 ( 1.422 1.010 2.179) 2.791 4.279 ( 0.460 0.440 -2.340) 2.425 4.319 ( -3.601 2.727 0.186) 4.521 4.390 ( -0.273 3.777 -0.146) 3.789 4.505 ( -1.174 -1.759 0.875) 2.289 4.578 ( 0.990 -2.566 -1.659) 3.212 4.782 ( -1.529 -1.907 0.220) 2.454 4.842 ( 2.117 -2.730 0.187) 3.460 4.940 ( -1.604 1.517 0.429) 2.249 5.023 ( 2.099 2.137 0.316) 3.012 5.149 ( 0.043 -2.889 4.353) 5.225 5.191 ( -0.774 -0.524 -0.803) 1.232 5.228 ( -2.317 -2.932 -1.117) 3.900 5.304 ( 1.038 -1.673 -2.025) 2.824 5.707 ( 0.858 -4.333 0.062) 4.418 5.714 ( 0.796 -3.309 -0.067) 3.404 5.955 ( -1.270 1.148 0.756) 1.871 5.983 ( -0.731 1.047 -0.807) 1.511 6.139 ( -0.049 1.404 0.016) 1.405 6.142 ( -0.160 2.415 -0.850) 2.566 6.238 ( -2.433 3.063 0.177) 3.916 6.287 ( 1.134 -2.563 0.291) 2.818 6.321 ( 0.173 -1.921 0.264) 1.946 6.376 ( 1.893 -1.047 -0.841) 2.321 7.463 ( 0.506 -5.123 2.340) 5.654 7.487 ( 1.795 -2.941 -1.330) 3.694 7.717 ( 0.985 -0.048 1.525) 1.816 7.736 ( 0.548 0.168 -1.590) 1.691 8.226 ( -1.690 0.651 -0.103) 1.814 8.314 ( 1.248 0.203 -0.002) 1.264 8.521 ( 1.109 2.819 3.660) 4.751 8.548 ( 0.106 1.412 2.734) 3.079 8.576 ( 1.578 2.320 -2.923) 4.052 8.607 ( 1.175 2.172 -3.677) 4.430 8.918 ( -0.769 1.680 6.053) 6.328 9.019 ( -0.937 1.128 -6.524) 6.687 ======================= Grid point 75 (35/44) ======================= q-point: ( 0.43 0.43 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( -2.705 -0.000 2.388) 3.608 0.808 ( -1.144 -0.000 -3.346) 3.536 1.047 ( 0.709 0.000 1.080) 1.292 1.109 ( -0.059 -0.000 6.907) 6.907 1.193 ( 4.452 0.000 -4.785) 6.535 1.243 ( -0.275 -0.000 -0.448) 0.526 1.291 ( -2.385 -0.000 -1.516) 2.826 1.334 ( 1.970 0.000 -2.033) 2.831 1.337 ( -0.672 -0.000 -6.294) 6.330 1.496 ( 3.906 0.000 3.729) 5.400 1.529 ( 0.050 0.000 -2.791) 2.791 1.584 ( -4.468 -0.000 -0.293) 4.478 1.660 ( 1.100 0.000 3.826) 3.981 1.758 ( -0.309 -0.000 -1.307) 1.343 1.826 ( 6.697 0.000 2.920) 7.306 1.873 ( 2.700 0.000 -8.188) 8.622 1.896 ( -5.694 -0.000 -1.069) 5.793 2.013 ( 2.717 0.000 -2.780) 3.887 2.023 ( 0.377 0.000 7.536) 7.546 2.166 ( -1.480 -0.000 -6.034) 6.213 2.201 ( -4.411 -0.000 5.964) 7.418 2.204 ( 1.439 0.000 0.254) 1.461 2.375 ( 3.313 0.000 6.399) 7.206 2.449 ( 4.444 0.000 1.157) 4.593 2.470 ( -4.695 -0.000 6.189) 7.769 2.546 ( 4.114 0.000 -3.077) 5.137 2.600 ( -2.094 -0.000 0.494) 2.152 2.645 ( 0.333 0.000 -3.538) 3.554 2.695 ( -2.735 -0.000 1.338) 3.044 2.721 ( -4.089 -0.000 -3.767) 5.560 2.862 ( 0.249 0.000 2.296) 2.310 2.887 ( -1.176 -0.000 2.344) 2.623 2.939 ( -2.004 -0.000 1.280) 2.378 2.973 ( -0.634 -0.000 2.453) 2.534 3.010 ( -2.131 -0.000 -2.358) 3.178 3.019 ( -1.483 -0.000 -4.841) 5.063 3.058 ( -3.854 -0.000 -1.797) 4.252 3.138 ( -1.877 -0.000 -5.394) 5.712 3.305 ( 3.657 0.000 0.713) 3.726 3.351 ( 4.589 0.000 -1.669) 4.883 3.412 ( -0.006 -0.000 1.509) 1.509 3.436 ( 4.047 0.000 0.179) 4.051 3.467 ( 1.142 0.000 -1.176) 1.639 3.507 ( -3.664 -0.000 2.085) 4.215 3.669 ( 1.935 0.000 4.289) 4.705 3.670 ( 1.780 0.000 -1.344) 2.231 3.711 ( 0.292 0.000 0.209) 0.360 3.810 ( 0.108 0.000 -1.650) 1.654 3.863 ( -0.336 -0.000 -1.839) 1.869 3.924 ( -4.021 -0.000 1.782) 4.399 3.964 ( 2.210 0.000 4.493) 5.007 4.023 ( 3.109 0.000 -1.359) 3.393 4.090 ( -4.339 -0.000 1.981) 4.769 4.116 ( 1.431 0.000 -2.621) 2.986 4.263 ( 0.165 0.000 -2.574) 2.580 4.278 ( -4.824 -0.000 2.703) 5.530 4.360 ( 0.839 0.000 1.235) 1.493 4.420 ( 1.305 0.000 -2.614) 2.922 4.481 ( 3.225 0.000 0.235) 3.233 4.528 ( 1.932 0.000 0.512) 1.998 4.781 ( -0.573 -0.000 -0.178) 0.600 4.782 ( -0.121 -0.000 -0.005) 0.122 4.921 ( 0.548 0.000 2.268) 2.334 5.033 ( -3.557 -0.000 3.394) 4.916 5.070 ( 1.068 0.000 -3.276) 3.446 5.071 ( -0.340 -0.000 -3.160) 3.178 5.231 ( -1.313 -0.000 -0.011) 1.313 5.239 ( -0.150 -0.000 0.937) 0.949 5.559 ( -1.231 -0.000 0.004) 1.231 5.593 ( -2.511 -0.000 -0.313) 2.530 6.052 ( -0.065 -0.000 0.501) 0.505 6.061 ( -0.126 -0.000 0.268) 0.296 6.131 ( 0.009 0.000 -1.006) 1.006 6.190 ( 2.197 0.000 0.225) 2.209 6.194 ( -0.073 -0.000 -0.016) 0.075 6.210 ( -0.132 -0.000 0.049) 0.141 6.347 ( -0.980 -0.000 2.314) 2.513 6.422 ( 0.142 0.000 -2.002) 2.007 7.334 ( -1.185 -0.000 -0.230) 1.207 7.424 ( -2.883 -0.000 -0.374) 2.907 7.698 ( -0.202 -0.000 2.229) 2.238 7.768 ( -0.157 -0.000 -1.818) 1.825 8.244 ( 0.105 0.000 2.662) 2.664 8.365 ( 0.430 0.000 -6.080) 6.096 8.600 ( -0.619 -0.000 3.739) 3.790 8.602 ( 0.695 0.000 0.123) 0.705 8.664 ( 1.912 0.000 1.292) 2.308 8.754 ( -0.753 -0.000 0.618) 0.975 8.920 ( 0.549 0.000 0.691) 0.883 8.992 ( 1.012 0.000 -2.956) 3.124 ======================= Grid point 76 (36/44) ======================= q-point: (-0.43 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( -0.740 6.000 3.336) 6.905 0.783 ( 0.897 1.931 -3.541) 4.132 1.047 ( 1.045 5.079 4.204) 6.675 1.137 ( -0.060 -2.959 4.645) 5.508 1.161 ( -0.162 4.026 -4.809) 6.274 1.249 ( -0.635 1.271 -3.610) 3.880 1.281 ( 0.758 0.485 -1.242) 1.534 1.317 ( 2.732 2.824 2.729) 4.784 1.372 ( -0.537 -0.677 -4.562) 4.643 1.383 ( -1.724 5.309 -1.064) 5.682 1.511 ( 0.348 8.249 -0.385) 8.265 1.526 ( -0.694 2.142 -0.606) 2.332 1.668 ( 0.372 4.262 1.435) 4.513 1.700 ( 0.263 7.584 -3.481) 8.349 1.843 ( -1.963 -4.071 0.866) 4.602 1.914 ( 0.083 -6.525 -5.150) 8.313 1.937 ( 1.954 -1.816 5.206) 5.850 1.985 ( -1.108 1.169 4.122) 4.426 2.061 ( -2.901 -1.649 -3.407) 4.769 2.085 ( 1.501 5.618 -2.208) 6.220 2.228 ( 3.384 -1.820 0.563) 3.883 2.249 ( -1.658 -3.983 -0.969) 4.422 2.411 ( -1.330 1.599 5.746) 6.111 2.441 ( -2.786 2.180 9.467) 10.106 2.488 ( 3.236 0.303 -2.339) 4.004 2.551 ( -1.668 1.939 1.970) 3.228 2.602 ( 3.522 -1.529 0.054) 3.840 2.624 ( -1.479 -0.327 -4.984) 5.209 2.706 ( -2.822 -8.241 -0.378) 8.719 2.742 ( 2.896 -2.122 -3.106) 4.747 2.839 ( 0.057 1.204 2.479) 2.757 2.897 ( -0.289 -1.190 2.806) 3.062 2.937 ( -1.172 3.021 -4.362) 5.434 2.947 ( 0.416 -1.104 0.793) 1.421 2.989 ( 0.154 -1.395 2.070) 2.501 3.031 ( 1.568 -3.121 0.185) 3.498 3.050 ( -1.549 -4.195 -2.727) 5.238 3.105 ( 0.038 -1.317 -5.103) 5.271 3.348 ( 2.638 1.207 2.556) 3.866 3.390 ( -2.504 -0.157 -1.019) 2.709 3.417 ( 3.527 0.887 -0.422) 3.661 3.422 ( -3.641 1.516 -0.797) 4.024 3.476 ( 0.829 0.155 0.739) 1.121 3.485 ( -0.658 -0.710 -0.411) 1.052 3.679 ( -0.114 0.979 1.811) 2.061 3.713 ( 1.234 -0.301 -1.553) 2.007 3.729 ( 0.161 -0.657 3.984) 4.041 3.828 ( 1.466 1.521 -3.450) 4.045 3.847 ( 0.955 -0.741 0.716) 1.405 3.870 ( -1.993 -0.939 -0.704) 2.313 3.992 ( -2.535 -0.244 4.239) 4.945 4.024 ( 0.053 3.111 1.392) 3.409 4.077 ( 1.176 -0.561 -0.597) 1.433 4.131 ( 0.960 -2.449 -3.548) 4.416 4.218 ( -3.185 0.109 2.883) 4.297 4.262 ( 1.203 1.171 -1.526) 2.269 4.390 ( -0.510 -2.924 0.738) 3.058 4.423 ( 0.069 -0.736 -1.336) 1.527 4.514 ( 1.255 1.583 0.606) 2.109 4.528 ( 0.036 1.997 -0.688) 2.113 4.776 ( 0.734 0.266 -0.190) 0.804 4.777 ( -0.617 0.192 -0.242) 0.690 4.965 ( 1.765 -1.989 3.778) 4.620 4.993 ( -2.578 0.097 2.081) 3.315 5.072 ( 0.180 -1.652 -3.009) 3.438 5.082 ( 1.148 -1.083 -3.070) 3.452 5.222 ( -0.271 0.055 1.139) 1.172 5.238 ( -0.296 -0.714 -0.219) 0.804 5.564 ( 0.346 -1.502 0.466) 1.610 5.580 ( -0.539 -2.057 -0.848) 2.289 6.035 ( 0.106 2.275 1.250) 2.599 6.059 ( 0.042 1.038 -0.653) 1.227 6.142 ( 1.770 -0.033 0.995) 2.031 6.173 ( -1.895 -0.641 -1.638) 2.585 6.218 ( -0.625 -0.931 0.471) 1.216 6.226 ( 1.079 -1.439 -0.224) 1.812 6.340 ( -0.436 0.936 2.765) 2.951 6.404 ( 0.029 1.283 -2.601) 2.900 7.351 ( 1.838 -1.301 1.277) 2.589 7.385 ( -1.913 -0.600 -1.601) 2.566 7.706 ( 0.142 0.032 2.323) 2.328 7.758 ( 0.080 0.373 -2.029) 2.065 8.253 ( -0.211 0.083 2.783) 2.792 8.341 ( -0.069 0.691 -5.154) 5.201 8.590 ( -0.637 1.184 2.207) 2.584 8.606 ( -0.021 0.707 0.856) 1.110 8.689 ( 1.741 2.249 1.646) 3.286 8.731 ( -0.446 1.628 -0.992) 1.958 8.920 ( -0.141 0.669 2.591) 2.680 9.002 ( -0.240 -2.008 -3.910) 4.402 ======================= Grid point 77 (37/44) ======================= q-point: (-0.29 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 1.646 7.614 6.113) 9.902 0.756 ( 2.751 3.678 -6.129) 7.659 1.019 ( 2.680 6.076 4.901) 8.254 1.054 ( -2.051 6.087 -7.121) 9.590 1.108 ( -2.169 9.586 0.857) 9.866 1.207 ( 0.471 -3.379 0.584) 3.461 1.285 ( 2.423 1.242 2.233) 3.521 1.299 ( 1.482 6.729 2.295) 7.262 1.333 ( 0.780 1.479 1.243) 2.083 1.390 ( 1.037 1.256 -6.528) 6.728 1.412 ( -2.410 3.362 2.016) 4.601 1.491 ( 1.401 0.492 -0.489) 1.563 1.594 ( -1.564 2.637 -3.621) 4.745 1.603 ( 1.393 5.868 -0.796) 6.084 1.859 ( -5.678 3.175 -1.211) 6.617 1.924 ( 1.379 -3.189 6.026) 6.956 1.987 ( 0.849 4.972 -0.712) 5.094 2.003 ( -0.182 -6.610 -1.728) 6.834 2.050 ( 2.313 -0.489 0.414) 2.400 2.064 ( 1.199 -0.034 -3.247) 3.461 2.180 ( -5.836 0.883 -1.035) 5.992 2.297 ( -3.188 2.353 2.946) 4.937 2.379 ( 1.331 -1.976 -0.471) 2.429 2.423 ( -0.071 2.125 6.546) 6.883 2.473 ( -0.742 1.332 -0.308) 1.555 2.543 ( -3.914 -3.043 1.205) 5.102 2.574 ( 0.667 1.564 -3.722) 4.093 2.688 ( 3.602 -0.812 -2.713) 4.582 2.771 ( 0.117 2.248 5.352) 5.806 2.809 ( -1.351 -5.101 -0.774) 5.333 2.862 ( 2.593 -4.033 -0.281) 4.803 2.896 ( 1.393 -1.548 -0.692) 2.195 2.944 ( 2.161 -2.253 -0.923) 3.256 2.997 ( 1.411 -3.211 0.990) 3.645 3.043 ( 2.330 -2.515 -0.220) 3.435 3.069 ( -0.231 -2.857 -2.192) 3.608 3.105 ( 1.082 -4.352 0.221) 4.490 3.150 ( 3.096 -2.617 -1.656) 4.379 3.320 ( -3.871 0.349 -1.851) 4.305 3.361 ( -2.410 0.007 -0.547) 2.472 3.376 ( 1.280 1.906 1.329) 2.653 3.421 ( -0.056 1.130 -0.081) 1.134 3.476 ( -1.979 -1.462 -0.295) 2.478 3.497 ( 1.907 0.922 1.237) 2.453 3.634 ( -2.461 1.629 2.105) 3.624 3.709 ( -3.158 -0.117 -1.206) 3.383 3.745 ( 1.094 1.070 0.904) 1.777 3.782 ( -0.967 1.927 -0.293) 2.176 3.876 ( 1.681 -0.535 -0.916) 1.988 3.916 ( 0.522 0.306 1.331) 1.462 3.967 ( 1.641 -0.218 2.725) 3.189 4.026 ( 0.914 0.232 0.397) 1.023 4.039 ( -2.249 0.714 -1.396) 2.742 4.151 ( -1.005 1.568 0.196) 1.873 4.219 ( 0.952 -2.459 -0.535) 2.691 4.268 ( 1.668 0.789 0.185) 1.854 4.385 ( -3.563 0.657 0.271) 3.633 4.447 ( -2.203 -0.975 0.656) 2.496 4.469 ( 1.231 -1.263 -2.160) 2.788 4.525 ( 0.939 1.537 -0.317) 1.829 4.761 ( -0.706 0.387 -0.158) 0.820 4.797 ( 1.742 -0.668 -0.153) 1.872 4.964 ( -1.717 0.218 0.880) 1.941 5.035 ( 0.654 -2.078 4.570) 5.062 5.088 ( 0.467 -1.938 -3.558) 4.079 5.107 ( 0.911 -1.863 -1.904) 2.815 5.225 ( 0.421 0.291 0.795) 0.946 5.256 ( 0.655 -1.527 0.120) 1.666 5.606 ( 1.165 -2.943 -0.008) 3.165 5.625 ( 1.906 -3.097 -0.004) 3.637 6.006 ( -0.647 2.529 1.161) 2.857 6.030 ( -0.356 2.126 -1.152) 2.444 6.146 ( -1.277 -0.271 -1.645) 2.100 6.181 ( 1.318 0.533 0.828) 1.645 6.220 ( -0.431 -2.217 0.556) 2.326 6.259 ( -0.516 -2.582 -0.338) 2.655 6.323 ( 0.088 2.752 2.083) 3.453 6.385 ( 1.027 1.107 -1.562) 2.172 7.378 ( -0.252 -1.871 -0.850) 2.070 7.423 ( 3.721 -1.825 0.909) 4.243 7.720 ( 0.669 0.064 1.903) 2.018 7.746 ( 0.283 0.542 -2.072) 2.161 8.246 ( -1.578 0.710 2.039) 2.674 8.321 ( 1.040 0.376 -3.123) 3.313 8.573 ( -0.603 1.114 2.386) 2.701 8.591 ( -0.443 1.412 0.928) 1.747 8.663 ( 0.287 3.728 0.009) 3.739 8.695 ( 0.800 3.662 -2.540) 4.528 8.927 ( -0.793 -0.391 4.922) 5.001 9.001 ( -0.902 -1.827 -4.672) 5.097 ======================= Grid point 78 (38/44) ======================= q-point: (-0.14 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 1.733 5.568 3.915) 7.023 0.722 ( 2.171 2.810 -8.073) 8.819 0.924 ( -0.247 5.679 -4.472) 7.233 0.961 ( 1.674 4.673 0.462) 4.985 1.059 ( 4.500 7.351 6.284) 10.667 1.192 ( 2.458 7.679 -1.968) 8.299 1.251 ( -3.989 0.196 -3.870) 5.562 1.302 ( -0.709 0.950 -1.765) 2.127 1.304 ( 2.348 -0.079 -0.437) 2.390 1.403 ( 0.968 -0.677 4.387) 4.543 1.416 ( 3.026 -3.278 6.778) 8.114 1.518 ( 0.076 -1.317 -2.161) 2.532 1.572 ( 1.032 0.296 -0.780) 1.327 1.610 ( 4.257 0.157 1.224) 4.433 1.711 ( -4.452 3.960 0.351) 5.969 1.896 ( -0.604 3.602 -3.752) 5.236 1.986 ( -1.325 2.028 -3.712) 4.433 2.011 ( -0.222 -0.374 0.202) 0.479 2.047 ( -4.891 0.840 -1.499) 5.184 2.087 ( -2.233 -3.303 -1.249) 4.178 2.179 ( 4.773 -2.479 4.032) 6.722 2.192 ( -0.595 3.788 4.951) 6.262 2.383 ( -2.023 2.576 -2.141) 3.913 2.405 ( -3.617 1.411 -1.206) 4.065 2.469 ( 3.317 1.578 3.455) 5.043 2.542 ( -1.209 -4.569 1.052) 4.842 2.605 ( 1.535 -4.011 -0.659) 4.345 2.708 ( 3.191 3.878 -2.007) 5.408 2.728 ( -2.642 2.457 4.646) 5.882 2.805 ( -1.605 -1.211 -1.039) 2.263 2.953 ( 0.761 -2.035 -1.783) 2.811 2.974 ( -2.353 -1.396 -3.114) 4.145 2.995 ( 0.994 -5.885 0.936) 6.041 3.022 ( 1.169 -1.854 -0.325) 2.216 3.093 ( 1.752 -1.414 1.397) 2.650 3.141 ( 2.436 -1.883 0.677) 3.152 3.183 ( 1.506 -3.869 -1.149) 4.308 3.221 ( 2.906 -1.547 -1.361) 3.562 3.264 ( -2.262 0.250 -0.628) 2.361 3.339 ( -0.337 -0.225 -0.597) 0.721 3.375 ( 0.975 -0.356 0.899) 1.373 3.430 ( -0.771 -0.998 -0.318) 1.301 3.444 ( -1.382 -0.605 -1.904) 2.429 3.517 ( 1.385 0.665 1.544) 2.178 3.587 ( -1.889 2.668 3.178) 4.559 3.644 ( -2.484 1.412 -3.131) 4.239 3.717 ( -1.214 1.252 1.739) 2.463 3.753 ( -1.423 1.102 -0.127) 1.804 3.855 ( -0.896 3.740 2.943) 4.843 3.942 ( 0.693 -1.741 -2.078) 2.799 3.955 ( -1.240 0.065 -1.237) 1.753 4.049 ( 0.726 -0.372 0.096) 0.821 4.069 ( 0.715 -2.376 0.713) 2.582 4.108 ( 1.887 4.192 2.519) 5.242 4.259 ( 0.950 -1.623 -1.239) 2.252 4.288 ( 0.204 -0.014 0.860) 0.884 4.304 ( -0.802 1.956 -0.343) 2.142 4.424 ( -1.308 1.502 0.435) 2.039 4.476 ( -0.339 0.629 -0.893) 1.144 4.547 ( 0.085 -2.956 -0.427) 2.988 4.749 ( -0.591 -0.389 -0.052) 0.709 4.842 ( 1.769 -1.881 -0.189) 2.589 4.936 ( -1.260 0.969 -0.066) 1.591 5.060 ( -1.446 -1.029 2.476) 3.046 5.111 ( 1.131 -1.398 -3.016) 3.512 5.150 ( 1.094 -2.293 0.971) 2.720 5.223 ( 0.528 1.500 -0.089) 1.592 5.289 ( 0.198 -1.810 0.329) 1.850 5.674 ( 2.172 -3.455 -0.942) 4.188 5.704 ( 2.503 -2.740 1.184) 3.896 5.955 ( -1.825 2.334 0.056) 2.963 5.990 ( -0.987 2.009 -0.179) 2.245 6.138 ( 0.439 -0.253 -0.086) 0.514 6.162 ( -0.949 1.167 -0.358) 1.546 6.244 ( -2.391 0.328 0.667) 2.504 6.273 ( 1.075 -2.078 0.279) 2.356 6.317 ( 1.323 0.544 0.507) 1.517 6.383 ( 0.340 0.566 -1.820) 1.936 7.418 ( 0.361 -3.432 1.376) 3.716 7.499 ( 3.112 -0.904 -0.998) 3.391 7.736 ( 0.794 0.211 0.019) 0.822 7.744 ( 0.769 -0.101 -0.202) 0.802 8.216 ( -1.045 0.716 0.402) 1.329 8.335 ( 1.437 -0.075 -0.938) 1.718 8.563 ( -0.278 0.847 1.170) 1.471 8.572 ( -0.317 0.901 2.842) 2.998 8.620 ( 0.353 3.421 0.097) 3.440 8.648 ( 1.291 2.675 -3.833) 4.849 8.915 ( -2.657 0.466 0.747) 2.799 9.002 ( 0.340 -0.978 -0.680) 1.239 ======================= Grid point 83 (39/44) ======================= q-point: (-0.43 -0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 1.005 0.000 1.653) 1.935 0.820 ( 2.933 0.000 -2.432) 3.810 1.055 ( -3.153 -0.000 3.627) 4.806 1.153 ( -2.646 -0.000 -4.746) 5.434 1.173 ( 1.977 0.000 2.430) 3.132 1.247 ( 1.448 0.000 0.042) 1.449 1.296 ( -0.613 -0.000 -1.834) 1.933 1.329 ( 2.407 0.000 -7.340) 7.724 1.376 ( -0.460 -0.000 -4.383) 4.407 1.430 ( 2.772 0.000 5.026) 5.740 1.532 ( -1.157 -0.000 3.892) 4.061 1.559 ( -2.838 -0.000 -2.619) 3.862 1.721 ( -3.345 -0.000 0.784) 3.436 1.730 ( 1.743 0.000 2.962) 3.437 1.789 ( 0.400 0.000 -2.797) 2.825 1.843 ( -3.281 -0.000 -2.016) 3.851 1.933 ( 0.947 0.000 -4.259) 4.363 1.975 ( -5.612 -0.000 5.915) 8.154 2.012 ( 3.712 0.000 3.031) 4.792 2.148 ( -0.604 -0.000 3.314) 3.368 2.175 ( 0.057 0.000 -5.121) 5.121 2.287 ( 4.384 0.000 1.469) 4.623 2.398 ( -4.543 -0.000 4.666) 6.512 2.488 ( -0.709 -0.000 3.755) 3.821 2.507 ( -4.214 -0.000 -4.231) 5.972 2.507 ( -1.827 -0.000 -0.617) 1.929 2.596 ( 1.035 0.000 2.153) 2.389 2.634 ( 3.689 0.000 2.338) 4.367 2.637 ( 2.174 0.000 -2.176) 3.076 2.782 ( 4.157 0.000 -4.586) 6.189 2.874 ( 0.274 0.000 3.605) 3.615 2.893 ( -1.062 -0.000 1.472) 1.815 2.961 ( -0.902 -0.000 -1.067) 1.398 2.967 ( 3.758 0.000 -3.957) 5.458 2.975 ( 3.479 0.000 1.664) 3.856 3.022 ( 0.489 0.000 -1.652) 1.723 3.025 ( 2.520 0.000 2.201) 3.346 3.091 ( 2.739 0.000 -3.903) 4.769 3.335 ( -3.770 -0.000 -1.643) 4.113 3.347 ( -4.777 -0.000 -0.754) 4.836 3.413 ( 2.972 0.000 1.854) 3.503 3.440 ( -2.920 -0.000 -0.731) 3.010 3.455 ( -2.845 -0.000 0.279) 2.858 3.507 ( 4.242 0.000 1.112) 4.386 3.666 ( -4.162 -0.000 0.536) 4.196 3.680 ( -1.930 -0.000 -0.635) 2.032 3.768 ( 1.991 0.000 1.530) 2.510 3.818 ( -0.501 -0.000 -4.986) 5.011 3.853 ( 0.873 0.000 -0.559) 1.037 3.923 ( 6.987 0.000 1.038) 7.063 3.945 ( -3.740 -0.000 6.453) 7.459 4.047 ( -3.657 -0.000 -2.516) 4.439 4.065 ( -0.298 -0.000 0.427) 0.521 4.144 ( 4.292 0.000 -2.398) 4.916 4.184 ( -2.655 -0.000 4.713) 5.410 4.309 ( 3.335 0.000 -0.704) 3.409 4.357 ( -1.360 -0.000 1.645) 2.135 4.388 ( -2.682 -0.000 -1.125) 2.909 4.515 ( -2.129 -0.000 -1.799) 2.787 4.541 ( -0.233 -0.000 0.148) 0.276 4.782 ( 0.529 0.000 -0.161) 0.553 4.787 ( 0.969 0.000 -0.390) 1.045 4.963 ( -1.818 -0.000 0.370) 1.855 4.991 ( 1.345 0.000 3.823) 4.053 5.042 ( -0.261 -0.000 -2.610) 2.623 5.102 ( 2.813 0.000 -2.627) 3.849 5.223 ( -0.504 -0.000 0.685) 0.850 5.240 ( 1.445 0.000 0.682) 1.598 5.567 ( 1.250 0.000 -0.770) 1.469 5.579 ( 2.382 0.000 0.784) 2.507 6.061 ( -0.027 -0.000 0.329) 0.330 6.061 ( -0.083 -0.000 0.041) 0.092 6.130 ( -1.845 -0.000 -1.283) 2.247 6.182 ( 2.709 0.000 0.899) 2.854 6.202 ( -1.276 -0.000 -0.670) 1.441 6.208 ( -1.519 -0.000 0.288) 1.546 6.362 ( 0.864 0.000 2.981) 3.104 6.403 ( 0.162 0.000 -2.389) 2.395 7.354 ( -0.503 -0.000 -1.935) 1.999 7.398 ( 4.257 0.000 1.723) 4.592 7.720 ( 0.403 0.000 2.348) 2.383 7.755 ( 0.303 0.000 -2.466) 2.484 8.257 ( -1.015 -0.000 3.574) 3.716 8.327 ( 0.266 0.000 -4.969) 4.976 8.588 ( -1.358 -0.000 1.751) 2.215 8.610 ( -0.532 -0.000 0.739) 0.910 8.724 ( -0.554 -0.000 -1.888) 1.968 8.751 ( 2.139 0.000 1.847) 2.826 8.923 ( -1.146 -0.000 2.116) 2.407 8.962 ( -1.197 -0.000 -3.058) 3.284 ======================= Grid point 84 (40/44) ======================= q-point: (-0.29 -0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 1.197 3.499 2.389) 4.402 0.826 ( 1.893 3.610 -3.094) 5.118 1.020 ( -3.199 -0.108 -0.279) 3.213 1.083 ( -2.612 3.265 2.049) 4.656 1.169 ( -1.388 3.043 -1.260) 3.574 1.199 ( -2.616 0.042 0.425) 2.651 1.289 ( -2.231 -1.178 -2.847) 3.804 1.329 ( -1.096 -0.162 -6.247) 6.345 1.401 ( 5.461 1.437 1.023) 5.738 1.414 ( -0.338 3.850 2.195) 4.445 1.459 ( -1.334 4.232 -2.569) 5.127 1.562 ( 1.928 4.742 2.074) 5.523 1.635 ( 2.335 3.525 3.977) 5.804 1.694 ( -0.892 5.073 -1.733) 5.435 1.771 ( -5.452 0.419 -0.213) 5.473 1.846 ( -2.677 -6.890 -1.771) 7.601 1.934 ( 1.354 -0.745 1.085) 1.888 2.015 ( 3.415 -3.013 -0.463) 4.578 2.109 ( 4.301 -1.000 5.981) 7.434 2.114 ( -1.203 3.191 -0.298) 3.424 2.165 ( 0.267 2.241 -4.335) 4.888 2.302 ( -3.973 3.447 2.723) 5.923 2.331 ( -3.382 -0.368 0.792) 3.493 2.408 ( 0.523 -3.261 -2.193) 3.964 2.417 ( -5.546 0.907 -1.702) 5.872 2.549 ( -0.343 1.167 7.847) 7.941 2.605 ( 1.640 0.826 -2.723) 3.285 2.715 ( 0.397 -5.859 3.042) 6.614 2.749 ( 5.789 -1.761 0.333) 6.060 2.829 ( 2.717 -1.162 -4.464) 5.354 2.852 ( -0.282 3.314 2.840) 4.374 2.871 ( -1.015 -0.546 1.110) 1.601 2.945 ( 0.240 -1.023 -4.712) 4.828 3.010 ( 0.781 -0.144 -0.894) 1.196 3.059 ( 4.930 -2.196 -2.080) 5.785 3.075 ( 3.112 -1.140 3.619) 4.908 3.097 ( 4.454 -1.946 1.746) 5.165 3.160 ( 4.574 -2.456 -2.256) 5.661 3.265 ( -3.276 0.282 -1.349) 3.554 3.293 ( -2.392 -1.785 -1.606) 3.389 3.394 ( -2.437 0.054 -1.251) 2.740 3.412 ( -2.805 -0.167 0.315) 2.827 3.442 ( 0.336 0.871 0.122) 0.942 3.540 ( 0.564 1.222 1.481) 2.001 3.612 ( -2.852 -0.623 0.500) 2.962 3.659 ( -1.048 -0.663 0.422) 1.310 3.774 ( -0.303 2.331 -1.993) 3.082 3.785 ( -0.675 0.889 0.177) 1.130 3.895 ( 2.402 -1.234 -0.165) 2.706 3.919 ( -1.965 0.621 4.493) 4.943 3.966 ( -4.028 -0.214 -2.830) 4.928 4.014 ( 2.082 0.640 0.207) 2.188 4.050 ( 0.343 -0.487 -1.190) 1.331 4.184 ( 0.661 -0.552 5.297) 5.367 4.200 ( 2.722 -0.180 -2.046) 3.410 4.306 ( -1.080 1.824 2.090) 2.977 4.337 ( -2.512 0.111 -0.950) 2.688 4.388 ( -1.661 -2.991 1.098) 3.593 4.472 ( 0.779 0.418 -2.533) 2.683 4.533 ( -0.492 0.144 -0.733) 0.894 4.774 ( 0.362 1.745 -0.234) 1.797 4.811 ( 1.383 -0.908 -0.766) 1.823 4.942 ( -0.968 -0.112 -0.552) 1.120 5.017 ( -0.672 -0.699 2.134) 2.344 5.052 ( 0.307 -2.580 -0.578) 2.661 5.144 ( 3.681 0.587 -1.297) 3.947 5.231 ( 0.222 -1.196 1.280) 1.766 5.261 ( 1.223 0.352 -0.322) 1.312 5.607 ( 2.943 -1.381 -0.696) 3.324 5.642 ( 3.833 -1.492 0.965) 4.225 6.030 ( -1.289 2.981 0.833) 3.353 6.046 ( -0.526 1.779 -0.735) 1.995 6.119 ( -0.762 -1.582 0.032) 1.757 6.164 ( -2.453 -0.112 -0.107) 2.458 6.197 ( -2.613 -2.391 -0.409) 3.565 6.228 ( 2.227 -0.667 0.242) 2.337 6.373 ( 0.935 1.985 1.196) 2.499 6.401 ( 0.627 0.187 -1.109) 1.288 7.359 ( 0.856 -1.096 -0.457) 1.463 7.479 ( 4.670 -0.482 0.719) 4.750 7.736 ( 0.544 -0.132 1.918) 1.998 7.749 ( 0.517 0.317 -2.537) 2.609 8.245 ( -1.407 1.059 3.197) 3.650 8.323 ( 1.090 -0.587 -3.674) 3.877 8.571 ( -1.417 0.050 1.656) 2.180 8.595 ( -1.266 0.567 1.183) 1.823 8.696 ( -0.121 1.781 -2.756) 3.283 8.753 ( 0.757 3.882 -0.250) 3.963 8.910 ( -2.331 -0.410 1.982) 3.087 8.949 ( -0.812 -2.456 -1.185) 2.845 ======================= Grid point 85 (41/44) ======================= q-point: (-0.14 -0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( -2.452 4.832 0.673) 5.460 0.756 ( -0.455 6.617 -3.199) 7.364 0.959 ( -3.803 1.606 1.421) 4.366 1.025 ( 2.385 2.691 3.025) 4.699 1.100 ( -4.470 -1.695 -2.615) 5.449 1.137 ( -7.077 -0.069 -3.158) 7.750 1.228 ( -1.983 -0.649 -3.998) 4.509 1.329 ( -1.300 2.923 0.365) 3.219 1.353 ( -1.263 -1.114 0.831) 1.878 1.433 ( 1.861 6.645 0.191) 6.903 1.448 ( 2.029 -2.247 0.411) 3.055 1.523 ( 3.401 2.187 3.146) 5.123 1.619 ( -0.843 2.977 -4.715) 5.640 1.699 ( 2.545 0.994 4.522) 5.283 1.737 ( 3.835 3.018 6.002) 7.735 1.831 ( -2.588 -1.691 -3.621) 4.762 1.976 ( -2.109 3.379 -2.546) 4.728 1.984 ( -2.640 -0.806 -1.525) 3.153 2.045 ( -1.736 7.225 -0.581) 7.453 2.074 ( -0.226 1.008 -0.093) 1.037 2.204 ( 2.175 -1.575 1.189) 2.937 2.290 ( 2.265 -0.826 1.272) 2.726 2.325 ( -2.183 -3.360 -1.964) 4.462 2.335 ( -3.092 -1.000 -1.023) 3.407 2.509 ( 4.072 -3.924 0.931) 5.731 2.530 ( -0.884 0.830 5.913) 6.036 2.604 ( 0.824 1.494 0.815) 1.891 2.755 ( -2.438 -1.666 0.624) 3.018 2.775 ( -0.984 4.820 1.993) 5.308 2.806 ( 1.173 3.545 0.038) 3.734 2.870 ( -0.478 -1.614 -4.922) 5.202 2.917 ( 2.861 -3.263 -0.884) 4.429 2.974 ( 1.563 -4.242 -0.591) 4.560 3.031 ( 0.685 -1.640 0.740) 1.925 3.125 ( 1.679 1.080 1.184) 2.321 3.145 ( 1.764 -1.890 -0.859) 2.724 3.157 ( 0.846 -1.157 0.379) 1.483 3.248 ( 1.450 -1.801 -1.065) 2.546 3.260 ( 3.354 -0.101 -1.885) 3.849 3.329 ( 2.562 -2.429 1.930) 4.024 3.362 ( -1.980 -0.810 -1.890) 2.855 3.367 ( -0.903 -0.843 0.318) 1.276 3.434 ( -0.618 -1.098 -0.792) 1.488 3.528 ( -0.964 0.160 0.516) 1.105 3.589 ( -1.736 -0.963 -1.314) 2.381 3.638 ( -2.185 3.887 1.930) 4.859 3.716 ( -0.483 1.088 -0.788) 1.428 3.755 ( -1.344 1.768 0.312) 2.243 3.885 ( -1.831 0.561 2.190) 2.909 3.904 ( -1.706 -0.996 -0.857) 2.153 3.940 ( 0.060 0.964 -1.616) 1.882 4.048 ( 0.580 -1.264 0.259) 1.415 4.061 ( 1.237 -1.329 1.562) 2.395 4.191 ( 0.085 3.654 -0.874) 3.758 4.238 ( 0.381 -2.227 -0.347) 2.286 4.269 ( -1.404 0.008 0.801) 1.617 4.323 ( 0.229 -0.469 0.113) 0.534 4.391 ( -1.538 -2.269 2.281) 3.567 4.503 ( 2.700 -0.112 -1.649) 3.166 4.521 ( -0.080 0.723 -0.433) 0.847 4.755 ( 0.285 1.393 -0.132) 1.428 4.843 ( 1.255 -1.306 -0.858) 2.004 4.926 ( -0.789 0.497 -0.707) 1.171 5.021 ( -0.999 -1.049 1.627) 2.178 5.088 ( -0.823 -2.660 0.926) 2.934 5.179 ( 2.515 0.575 -0.841) 2.713 5.265 ( 1.084 1.347 -1.105) 2.052 5.267 ( 1.090 -1.521 0.918) 2.084 5.679 ( 3.454 -1.925 -0.526) 3.989 5.726 ( 3.432 -1.500 0.720) 3.814 5.959 ( -2.517 3.113 0.508) 4.036 5.997 ( -1.695 2.283 -0.348) 2.864 6.134 ( -1.563 -1.941 0.093) 2.494 6.155 ( 1.588 -0.679 1.957) 2.610 6.185 ( -2.494 -2.282 -0.040) 3.381 6.263 ( 0.575 -1.318 -1.170) 1.854 6.358 ( 0.504 2.221 0.513) 2.335 6.391 ( -0.140 1.376 -1.870) 2.326 7.399 ( 0.970 -1.973 1.682) 2.768 7.541 ( 3.044 0.529 -1.041) 3.261 7.748 ( 0.959 0.275 -1.586) 1.874 7.751 ( 0.035 -0.250 1.127) 1.155 8.218 ( -0.915 1.351 1.659) 2.327 8.343 ( 1.199 -1.007 -2.082) 2.605 8.558 ( -1.135 -0.039 0.741) 1.356 8.576 ( -1.285 -0.220 2.672) 2.973 8.660 ( -0.087 1.692 -2.331) 2.882 8.686 ( -0.876 4.839 -0.916) 5.002 8.871 ( -3.075 -0.199 -0.694) 3.159 8.990 ( 0.921 -2.768 0.915) 3.057 ======================= Grid point 91 (42/44) ======================= q-point: (-0.29 -0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( -3.355 -0.000 0.954) 3.488 0.842 ( -2.589 -0.000 -0.560) 2.649 0.989 ( -1.934 -0.000 1.536) 2.470 1.094 ( -2.979 -0.000 7.905) 8.448 1.103 ( -4.446 -0.000 -2.190) 4.956 1.160 ( -5.660 -0.000 -1.896) 5.969 1.189 ( -3.794 -0.000 -4.578) 5.945 1.233 ( -5.269 -0.000 -9.830) 11.153 1.439 ( -1.650 -0.000 -2.150) 2.710 1.449 ( -0.662 -0.000 5.269) 5.310 1.522 ( 5.291 0.000 -0.946) 5.375 1.618 ( -4.789 -0.000 1.040) 4.901 1.636 ( -1.411 -0.000 -1.554) 2.099 1.740 ( 2.722 0.000 1.657) 3.187 1.766 ( 2.732 0.000 2.067) 3.426 1.798 ( 3.004 0.000 3.880) 4.907 1.965 ( 1.714 0.000 -0.013) 1.714 2.066 ( -5.292 -0.000 -3.598) 6.399 2.073 ( 5.258 0.000 -1.172) 5.387 2.160 ( -2.029 -0.000 5.270) 5.647 2.171 ( 2.982 0.000 -5.868) 6.583 2.238 ( -6.801 -0.000 -2.102) 7.118 2.315 ( 3.014 0.000 1.215) 3.249 2.334 ( -4.751 -0.000 0.509) 4.779 2.424 ( 3.871 0.000 -3.277) 5.072 2.550 ( -3.975 -0.000 10.199) 10.946 2.644 ( -0.441 -0.000 5.663) 5.680 2.668 ( 1.316 0.000 -0.869) 1.577 2.831 ( 3.361 0.000 -1.478) 3.672 2.852 ( 1.794 0.000 0.938) 2.024 2.867 ( 2.554 0.000 -3.588) 4.404 2.898 ( 1.679 0.000 -0.043) 1.680 2.939 ( 2.372 0.000 -3.557) 4.275 2.980 ( -1.426 -0.000 -1.288) 1.921 3.105 ( 3.908 0.000 -2.951) 4.897 3.144 ( -2.664 -0.000 -2.716) 3.804 3.151 ( 4.567 0.000 3.882) 5.994 3.171 ( 2.040 0.000 4.075) 4.557 3.267 ( 1.397 0.000 1.143) 1.805 3.285 ( 6.387 0.000 -0.158) 6.389 3.346 ( -2.622 -0.000 -0.605) 2.691 3.379 ( -1.228 -0.000 -0.648) 1.389 3.434 ( -1.522 -0.000 -2.844) 3.225 3.524 ( -2.951 -0.000 -1.608) 3.360 3.566 ( -2.252 -0.000 2.035) 3.035 3.672 ( 1.492 0.000 1.361) 2.019 3.764 ( -0.892 -0.000 -4.607) 4.693 3.776 ( -2.810 -0.000 1.164) 3.042 3.882 ( -4.686 -0.000 -2.553) 5.336 3.893 ( -2.497 -0.000 6.815) 7.258 3.949 ( 2.745 0.000 -1.084) 2.952 4.020 ( 0.167 0.000 -0.738) 0.757 4.059 ( 1.350 0.000 0.418) 1.414 4.183 ( 0.814 0.000 -1.294) 1.529 4.253 ( -1.598 -0.000 -1.154) 1.971 4.274 ( -3.217 -0.000 1.086) 3.396 4.329 ( 2.802 0.000 5.942) 6.569 4.341 ( -3.029 -0.000 -0.957) 3.176 4.489 ( 2.787 0.000 -2.203) 3.553 4.539 ( 1.511 0.000 -0.940) 1.780 4.801 ( 0.403 0.000 -2.464) 2.497 4.809 ( 1.081 0.000 0.109) 1.086 4.934 ( -0.015 -0.000 0.121) 0.122 5.020 ( -0.915 -0.000 2.296) 2.471 5.024 ( 0.011 0.000 -0.833) 0.833 5.202 ( 3.119 0.000 -1.001) 3.276 5.223 ( -0.690 -0.000 2.954) 3.034 5.287 ( 2.322 0.000 -1.883) 2.989 5.652 ( 4.170 0.000 -0.362) 4.185 5.703 ( 4.540 0.000 0.581) 4.577 6.049 ( -1.241 -0.000 1.204) 1.729 6.050 ( -0.715 -0.000 -0.622) 0.947 6.061 ( -3.576 -0.000 0.228) 3.583 6.109 ( -4.159 -0.000 0.240) 4.166 6.166 ( 1.048 0.000 1.189) 1.585 6.247 ( 0.838 0.000 -1.227) 1.486 6.398 ( 0.114 0.000 -1.573) 1.577 6.405 ( 0.313 0.000 0.706) 0.772 7.372 ( 1.460 0.000 1.045) 1.796 7.547 ( 4.099 0.000 -0.142) 4.102 7.746 ( -0.122 -0.000 1.675) 1.679 7.755 ( 1.321 0.000 -2.584) 2.902 8.249 ( -1.364 -0.000 4.709) 4.902 8.319 ( 1.404 0.000 -4.565) 4.776 8.551 ( -1.752 -0.000 1.800) 2.512 8.577 ( -2.077 -0.000 1.233) 2.415 8.686 ( -0.985 -0.000 -4.053) 4.172 8.794 ( 0.410 0.000 -2.102) 2.142 8.886 ( -2.160 -0.000 4.095) 4.629 8.896 ( -1.731 -0.000 -0.961) 1.980 ======================= Grid point 92 (43/44) ======================= q-point: (-0.14 -0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( -10.138 2.850 -0.708) 10.555 0.804 ( -7.169 -4.442 1.505) 8.567 0.857 ( -7.900 8.634 1.046) 11.749 1.001 ( -6.216 -0.166 -4.873) 7.900 1.022 ( -5.193 1.638 -5.919) 8.042 1.100 ( -2.344 -2.652 -5.003) 6.129 1.152 ( 1.785 0.953 7.152) 7.433 1.211 ( -3.867 -6.252 1.198) 7.448 1.378 ( -4.261 2.029 1.419) 4.928 1.453 ( -0.184 0.222 4.576) 4.586 1.524 ( -7.922 -1.679 2.055) 8.354 1.547 ( 1.513 3.019 -0.375) 3.397 1.619 ( 0.768 2.187 -3.209) 3.959 1.732 ( 1.598 1.566 -0.556) 2.305 1.813 ( 1.586 3.065 0.120) 3.453 1.907 ( -0.576 1.149 0.552) 1.399 1.941 ( 5.807 1.341 6.219) 8.614 2.003 ( 0.486 2.308 -3.070) 3.871 2.053 ( -2.411 1.645 -3.734) 4.739 2.127 ( -1.437 3.819 -0.382) 4.098 2.156 ( -4.585 -3.090 -2.104) 5.916 2.259 ( 4.615 -3.253 -0.702) 5.690 2.287 ( 2.193 -0.652 -5.636) 6.082 2.351 ( 2.150 3.436 0.695) 4.112 2.516 ( 1.473 -4.653 -0.480) 4.904 2.539 ( -0.284 -1.999 5.554) 5.909 2.648 ( 1.733 2.407 2.556) 3.916 2.674 ( -2.568 0.242 3.257) 4.154 2.821 ( -0.732 0.367 -0.758) 1.116 2.850 ( -1.960 1.566 1.134) 2.753 2.893 ( 1.996 2.304 -0.211) 3.056 2.952 ( 3.462 0.372 -6.895) 7.725 2.958 ( 3.989 -1.264 2.255) 4.754 3.017 ( 2.587 -1.331 -0.275) 2.922 3.096 ( -1.336 -1.930 -1.582) 2.830 3.145 ( 1.233 -0.837 -0.837) 1.709 3.213 ( 1.695 0.836 1.553) 2.446 3.234 ( 0.331 -3.383 0.915) 3.520 3.282 ( -0.499 -1.126 2.925) 3.174 3.313 ( -1.534 -0.712 -0.879) 1.906 3.379 ( 3.698 1.360 0.642) 3.993 3.388 ( -0.626 -0.435 -2.234) 2.360 3.417 ( 4.924 -0.323 0.735) 4.989 3.491 ( -2.583 -1.528 -0.029) 3.002 3.544 ( -1.245 -0.805 0.164) 1.492 3.649 ( -3.222 3.096 0.167) 4.472 3.718 ( -1.861 0.975 -2.756) 3.465 3.749 ( 0.493 -0.093 -0.360) 0.618 3.820 ( -2.595 -1.287 -2.294) 3.695 3.888 ( -1.919 -1.325 4.979) 5.498 3.955 ( -0.304 1.233 0.540) 1.380 4.046 ( 1.403 -0.532 -1.293) 1.981 4.086 ( 1.617 -0.010 1.760) 2.390 4.180 ( -2.770 -0.160 -2.957) 4.055 4.205 ( -0.585 -1.132 -0.833) 1.522 4.256 ( -0.035 -0.832 1.257) 1.508 4.280 ( -3.884 -0.982 -1.630) 4.325 4.409 ( 3.076 1.606 3.570) 4.978 4.525 ( 1.381 0.524 -0.860) 1.709 4.561 ( 3.170 -0.231 -1.866) 3.685 4.783 ( 0.644 1.532 -1.042) 1.961 4.839 ( 1.143 -1.322 -0.728) 1.893 4.931 ( -0.016 1.256 0.673) 1.426 5.014 ( -0.828 -0.615 3.972) 4.103 5.038 ( -0.885 -2.020 -0.846) 2.361 5.211 ( 0.490 0.789 0.366) 0.998 5.246 ( 0.033 -1.361 0.404) 1.420 5.317 ( 2.701 0.421 -1.902) 3.330 5.721 ( 3.821 -0.437 0.156) 3.849 5.770 ( 3.175 -0.151 0.030) 3.179 5.962 ( -2.966 3.402 0.549) 4.546 5.992 ( -2.633 2.152 -0.365) 3.420 6.076 ( -1.299 -2.884 0.394) 3.188 6.095 ( -1.982 -4.239 0.151) 4.682 6.213 ( 3.441 0.126 3.837) 5.156 6.242 ( -0.799 -0.528 -3.024) 3.172 6.381 ( -0.491 1.117 -0.809) 1.464 6.397 ( -0.587 1.135 -0.606) 1.413 7.405 ( 0.979 -0.794 2.503) 2.803 7.592 ( 2.449 0.959 -0.666) 2.713 7.744 ( -1.083 -0.235 1.164) 1.608 7.770 ( 2.240 0.770 -1.791) 2.969 8.230 ( -1.481 1.543 3.000) 3.685 8.333 ( 1.026 -1.180 -3.287) 3.640 8.537 ( -1.533 -0.465 1.288) 2.055 8.550 ( -2.305 -0.705 2.086) 3.187 8.643 ( -1.777 0.264 -4.135) 4.508 8.740 ( -1.353 5.690 -0.800) 5.903 8.821 ( -3.057 0.849 0.717) 3.253 8.957 ( 1.239 -5.535 0.487) 5.693 ======================= Grid point 99 (44/44) ======================= q-point: (-0.14 -0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( -13.813 -0.000 0.131) 13.813 0.614 ( -12.599 -0.000 8.989) 15.476 0.834 ( -9.221 -0.000 -6.153) 11.085 0.844 ( -6.304 -0.000 0.002) 6.304 0.910 ( -10.396 -0.000 -3.279) 10.901 0.961 ( -5.372 -0.000 -8.818) 10.326 1.132 ( -2.474 -0.000 2.787) 3.726 1.229 ( 1.713 0.000 8.642) 8.810 1.307 ( -7.604 -0.000 5.838) 9.586 1.395 ( -3.701 -0.000 -1.166) 3.880 1.460 ( -0.991 -0.000 1.499) 1.798 1.605 ( 2.203 0.000 -0.628) 2.291 1.645 ( 2.064 0.000 -2.708) 3.404 1.737 ( -0.461 -0.000 -0.327) 0.565 1.824 ( -2.336 -0.000 -5.082) 5.593 1.941 ( -2.896 -0.000 -7.150) 7.714 1.994 ( 4.716 0.000 5.984) 7.619 2.004 ( -1.783 -0.000 -2.744) 3.273 2.065 ( 2.347 0.000 0.703) 2.450 2.066 ( 0.467 0.000 4.024) 4.051 2.209 ( 3.147 0.000 -2.153) 3.813 2.223 ( -1.120 -0.000 -2.263) 2.525 2.353 ( 6.593 0.000 -7.204) 9.765 2.424 ( -2.248 -0.000 5.601) 6.035 2.458 ( 1.403 0.000 -5.749) 5.917 2.576 ( 5.317 0.000 4.305) 6.841 2.673 ( 0.706 0.000 -1.649) 1.794 2.735 ( 2.783 0.000 8.117) 8.581 2.779 ( -1.040 -0.000 -2.822) 3.007 2.814 ( -3.566 -0.000 1.655) 3.931 2.947 ( 1.254 0.000 4.039) 4.229 2.949 ( -0.262 -0.000 -3.491) 3.500 3.056 ( 0.472 0.000 1.223) 1.311 3.066 ( 6.432 0.000 -3.508) 7.327 3.069 ( 3.572 0.000 -2.719) 4.489 3.168 ( -1.861 -0.000 -1.891) 2.654 3.189 ( -0.346 -0.000 3.624) 3.641 3.216 ( -1.679 -0.000 4.611) 4.907 3.243 ( -0.909 -0.000 -0.376) 0.984 3.314 ( -0.492 -0.000 2.102) 2.159 3.341 ( -0.870 -0.000 -4.005) 4.098 3.445 ( -0.563 -0.000 0.125) 0.577 3.460 ( -1.794 -0.000 1.114) 2.112 3.470 ( 3.172 0.000 0.330) 3.189 3.549 ( 2.438 0.000 2.692) 3.631 3.619 ( -1.697 -0.000 -2.682) 3.174 3.682 ( -0.947 -0.000 -1.899) 2.121 3.754 ( 1.159 0.000 -3.248) 3.448 3.790 ( -0.732 -0.000 -0.291) 0.787 3.865 ( -1.285 -0.000 3.925) 4.130 3.942 ( -2.494 -0.000 1.992) 3.192 4.052 ( -0.224 -0.000 -2.025) 2.037 4.104 ( -1.057 -0.000 1.837) 2.119 4.117 ( -1.996 -0.000 -2.805) 3.443 4.190 ( -4.554 -0.000 -1.687) 4.856 4.225 ( 3.772 0.000 0.022) 3.772 4.271 ( 1.723 0.000 1.390) 2.213 4.489 ( 0.704 0.000 -6.756) 6.793 4.540 ( -0.881 -0.000 -0.775) 1.173 4.567 ( 2.522 0.000 -1.219) 2.801 4.806 ( 2.044 0.000 0.808) 2.197 4.852 ( 1.768 0.000 0.099) 1.771 4.952 ( 0.117 0.000 -0.032) 0.121 4.969 ( -2.994 -0.000 0.804) 3.100 5.054 ( 2.304 0.000 7.107) 7.471 5.213 ( -1.632 -0.000 3.693) 4.038 5.241 ( 1.308 0.000 -3.344) 3.591 5.340 ( 1.061 0.000 -1.135) 1.554 5.777 ( 3.234 0.000 0.839) 3.341 5.806 ( 1.209 0.000 -0.317) 1.250 5.954 ( -0.634 -0.000 -1.017) 1.198 5.968 ( -3.371 -0.000 2.725) 4.335 6.037 ( -0.172 -0.000 -0.474) 0.504 6.040 ( -1.007 -0.000 0.790) 1.280 6.196 ( -2.651 -0.000 -4.584) 5.295 6.295 ( 4.190 0.000 5.039) 6.554 6.371 ( -1.098 -0.000 -0.926) 1.436 6.392 ( -1.024 -0.000 -0.257) 1.056 7.423 ( 0.560 0.000 3.928) 3.967 7.626 ( 0.935 0.000 0.407) 1.020 7.723 ( -1.824 -0.000 1.059) 2.110 7.822 ( 3.330 0.000 -0.300) 3.344 8.222 ( -1.949 -0.000 1.931) 2.743 8.329 ( 1.263 0.000 -3.240) 3.478 8.513 ( -2.381 -0.000 1.536) 2.834 8.517 ( -1.198 -0.000 1.014) 1.569 8.591 ( -2.851 -0.000 -3.836) 4.779 8.743 ( -1.647 -0.000 -1.320) 2.111 8.849 ( -1.170 -0.000 -0.359) 1.224 8.885 ( -0.291 -0.000 -0.223) 0.367 =================== 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 3/13230 10.0 8.300 5.492 7.221 0.000 1.222 0.000 3/13230 20.0 2.990 2.523 3.063 0.000 0.553 0.000 3/13230 30.0 1.768 1.553 1.893 0.000 0.339 0.000 3/13230 40.0 1.241 1.098 1.348 0.000 0.234 0.000 3/13230 50.0 0.955 0.845 1.042 0.000 0.176 0.000 3/13230 60.0 0.777 0.688 0.850 0.000 0.140 0.000 3/13230 70.0 0.658 0.582 0.720 0.000 0.116 0.000 3/13230 80.0 0.571 0.506 0.626 0.000 0.099 0.000 3/13230 90.0 0.506 0.448 0.555 0.000 0.086 0.000 3/13230 100.0 0.455 0.403 0.500 0.000 0.077 0.000 3/13230 110.0 0.413 0.367 0.455 0.000 0.069 0.000 3/13230 120.0 0.379 0.337 0.419 0.000 0.062 0.000 3/13230 130.0 0.351 0.312 0.388 0.000 0.057 0.000 3/13230 140.0 0.326 0.291 0.362 0.000 0.053 0.000 3/13230 150.0 0.305 0.272 0.339 0.000 0.049 0.000 3/13230 160.0 0.287 0.256 0.319 0.000 0.045 0.000 3/13230 170.0 0.270 0.242 0.302 0.000 0.042 0.000 3/13230 180.0 0.256 0.229 0.286 0.000 0.040 0.000 3/13230 190.0 0.243 0.217 0.272 0.000 0.038 0.000 3/13230 200.0 0.231 0.207 0.259 0.000 0.036 0.000 3/13230 210.0 0.220 0.198 0.248 0.000 0.034 0.000 3/13230 220.0 0.211 0.189 0.237 0.000 0.032 0.000 3/13230 230.0 0.202 0.181 0.228 0.000 0.031 0.000 3/13230 240.0 0.194 0.174 0.219 0.000 0.029 0.000 3/13230 250.0 0.186 0.168 0.211 0.000 0.028 0.000 3/13230 260.0 0.180 0.161 0.203 0.000 0.027 0.000 3/13230 270.0 0.173 0.156 0.196 0.000 0.026 0.000 3/13230 280.0 0.167 0.150 0.190 0.000 0.025 0.000 3/13230 290.0 0.162 0.146 0.184 0.000 0.024 0.000 3/13230 300.0 0.156 0.141 0.178 0.000 0.023 0.000 3/13230 310.0 0.152 0.137 0.172 0.000 0.022 0.000 3/13230 320.0 0.147 0.133 0.167 0.000 0.021 0.000 3/13230 330.0 0.143 0.129 0.163 0.000 0.021 0.000 3/13230 340.0 0.139 0.125 0.158 0.000 0.020 0.000 3/13230 350.0 0.135 0.122 0.154 0.000 0.020 0.000 3/13230 360.0 0.131 0.118 0.150 0.000 0.019 0.000 3/13230 370.0 0.128 0.115 0.146 0.000 0.018 0.000 3/13230 380.0 0.124 0.112 0.142 0.000 0.018 0.000 3/13230 390.0 0.121 0.110 0.139 0.000 0.017 0.000 3/13230 400.0 0.118 0.107 0.136 0.000 0.017 0.000 3/13230 410.0 0.116 0.105 0.133 0.000 0.016 0.000 3/13230 420.0 0.113 0.102 0.130 0.000 0.016 0.000 3/13230 430.0 0.110 0.100 0.127 0.000 0.016 0.000 3/13230 440.0 0.108 0.098 0.124 0.000 0.015 0.000 3/13230 450.0 0.106 0.096 0.121 0.000 0.015 0.000 3/13230 460.0 0.103 0.094 0.119 0.000 0.015 0.000 3/13230 470.0 0.101 0.092 0.117 0.000 0.014 0.000 3/13230 480.0 0.099 0.090 0.114 0.000 0.014 0.000 3/13230 490.0 0.097 0.088 0.112 0.000 0.014 0.000 3/13230 500.0 0.095 0.086 0.110 0.000 0.013 0.000 3/13230 510.0 0.094 0.085 0.108 0.000 0.013 0.000 3/13230 520.0 0.092 0.083 0.106 0.000 0.013 0.000 3/13230 530.0 0.090 0.082 0.104 0.000 0.013 0.000 3/13230 540.0 0.088 0.080 0.102 0.000 0.012 0.000 3/13230 550.0 0.087 0.079 0.100 0.000 0.012 0.000 3/13230 560.0 0.085 0.077 0.099 0.000 0.012 0.000 3/13230 570.0 0.084 0.076 0.097 0.000 0.012 0.000 3/13230 580.0 0.082 0.075 0.095 0.000 0.011 0.000 3/13230 590.0 0.081 0.074 0.094 0.000 0.011 0.000 3/13230 600.0 0.080 0.072 0.092 0.000 0.011 0.000 3/13230 610.0 0.079 0.071 0.091 0.000 0.011 0.000 3/13230 620.0 0.077 0.070 0.090 0.000 0.011 0.000 3/13230 630.0 0.076 0.069 0.088 0.000 0.010 0.000 3/13230 640.0 0.075 0.068 0.087 0.000 0.010 0.000 3/13230 650.0 0.074 0.067 0.086 0.000 0.010 0.000 3/13230 660.0 0.073 0.066 0.084 0.000 0.010 0.000 3/13230 670.0 0.072 0.065 0.083 0.000 0.010 0.000 3/13230 680.0 0.071 0.064 0.082 0.000 0.010 0.000 3/13230 690.0 0.070 0.063 0.081 0.000 0.010 0.000 3/13230 700.0 0.069 0.062 0.080 0.000 0.009 0.000 3/13230 710.0 0.068 0.061 0.079 0.000 0.009 0.000 3/13230 720.0 0.067 0.061 0.078 0.000 0.009 0.000 3/13230 730.0 0.066 0.060 0.077 0.000 0.009 0.000 3/13230 740.0 0.065 0.059 0.076 0.000 0.009 0.000 3/13230 750.0 0.064 0.058 0.075 0.000 0.009 0.000 3/13230 760.0 0.063 0.058 0.074 0.000 0.009 0.000 3/13230 770.0 0.063 0.057 0.073 0.000 0.009 0.000 3/13230 780.0 0.062 0.056 0.072 0.000 0.008 0.000 3/13230 790.0 0.061 0.055 0.071 0.000 0.008 0.000 3/13230 800.0 0.060 0.055 0.070 0.000 0.008 0.000 3/13230 810.0 0.060 0.054 0.069 0.000 0.008 0.000 3/13230 820.0 0.059 0.053 0.068 0.000 0.008 0.000 3/13230 830.0 0.058 0.053 0.068 0.000 0.008 0.000 3/13230 840.0 0.057 0.052 0.067 0.000 0.008 0.000 3/13230 850.0 0.057 0.052 0.066 0.000 0.008 0.000 3/13230 860.0 0.056 0.051 0.065 0.000 0.008 0.000 3/13230 870.0 0.055 0.050 0.065 0.000 0.007 0.000 3/13230 880.0 0.055 0.050 0.064 0.000 0.007 0.000 3/13230 890.0 0.054 0.049 0.063 0.000 0.007 0.000 3/13230 900.0 0.054 0.049 0.063 0.000 0.007 0.000 3/13230 910.0 0.053 0.048 0.062 0.000 0.007 0.000 3/13230 920.0 0.053 0.048 0.061 0.000 0.007 0.000 3/13230 930.0 0.052 0.047 0.061 0.000 0.007 0.000 3/13230 940.0 0.051 0.047 0.060 0.000 0.007 0.000 3/13230 950.0 0.051 0.046 0.059 0.000 0.007 0.000 3/13230 960.0 0.050 0.046 0.059 0.000 0.007 0.000 3/13230 970.0 0.050 0.045 0.058 0.000 0.007 0.000 3/13230 980.0 0.049 0.045 0.058 0.000 0.007 0.000 3/13230 990.0 0.049 0.044 0.057 0.000 0.007 0.000 3/13230 1000.0 0.048 0.044 0.057 0.000 0.006 0.000 3/13230 Thermal conductivity related properties were written into "kappa-m773.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:16:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|