----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:57:48]------------------------- 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: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.465547098656552 0.000000000000000 0.000000000000000 b -5.232773549328276 9.063429651939101 0.000000000000000 c 0.000000000000000 0.000000000000000 6.340436690000000 Atomic positions (fractional): *1 B 0.00000000000000 0.00000000000000 0.25607657506569 10.811 *2 B 0.33333333333333 0.66666666666667 0.90202572260628 10.811 3 B 0.66666666666667 0.33333333333333 0.40202572260628 10.811 4 B 0.00000000000000 0.00000000000000 0.75607657506570 10.811 *5 B 0.80208119720716 0.19791880279284 0.95113999727554 10.811 6 B 0.19791880279284 0.39583760558568 0.45113999727554 10.811 7 B 0.60416239441432 0.80208119720716 0.45113999727554 10.811 8 B 0.39583760558568 0.19791880279284 0.95113999727554 10.811 9 B 0.80208119720716 0.60416239441432 0.95113999727554 10.811 10 B 0.19791880279284 0.80208119720716 0.45113999727554 10.811 *11 O 0.41028859314883 0.82057718629765 0.90212832878689 15.999 12 O 0.58971140685117 0.41028859314883 0.40212832878689 15.999 13 O 0.17942281370235 0.58971140685117 0.90212832878689 15.999 14 O 0.82057718629765 0.41028859314883 0.40212832878689 15.999 15 O 0.58971140685117 0.17942281370235 0.40212832878689 15.999 16 O 0.41028859314883 0.58971140685117 0.90212832878689 15.999 *17 O 0.22659355964684 0.77340644035316 0.25176330185699 15.999 18 O 0.77340644035316 0.54681288070633 0.75176330185699 15.999 19 O 0.45318711929367 0.22659355964684 0.75176330185699 15.999 20 O 0.77340644035316 0.22659355964684 0.75176330185699 15.999 21 O 0.54681288070633 0.77340644035316 0.25176330185699 15.999 22 O 0.22659355964684 0.45318711929367 0.25176330185699 15.999 *23 O 0.07086685658832 0.37274193713078 0.55428303748299 15.999 24 O 0.37274193713078 0.30187508054246 0.05428303748299 15.999 25 O 0.69812491945754 0.07086685658832 0.05428303748299 15.999 26 O 0.30187508054246 0.92913314341168 0.55428303748299 15.999 27 O 0.62725806286922 0.69812491945754 0.55428303748299 15.999 28 O 0.92913314341168 0.62725806286922 0.05428303748299 15.999 29 O 0.07086685658832 0.69812491945754 0.55428303748299 15.999 30 O 0.30187508054246 0.37274193713078 0.55428303748299 15.999 31 O 0.62725806286922 0.92913314341168 0.55428303748299 15.999 32 O 0.37274193713078 0.07086685658832 0.05428303748299 15.999 33 O 0.92913314341168 0.30187508054246 0.05428303748299 15.999 34 O 0.69812491945754 0.62725806286922 0.05428303748299 15.999 *35 O 0.07617575636277 0.92382424363723 0.26274475010508 15.999 36 O 0.92382424363723 0.84764848727446 0.76274475010508 15.999 37 O 0.15235151272553 0.07617575636277 0.76274475010508 15.999 38 O 0.84764848727446 0.92382424363723 0.26274475010508 15.999 39 O 0.07617575636277 0.15235151272553 0.26274475010508 15.999 40 O 0.92382424363723 0.07617575636277 0.76274475010508 15.999 *41 Ca 0.47290150070908 0.52709849929092 0.23819976207633 40.078 42 Ca 0.52709849929092 0.05419699858185 0.73819976207633 40.078 43 Ca 0.94580300141815 0.47290150070908 0.73819976207633 40.078 44 Ca 0.05419699858185 0.52709849929092 0.23819976207633 40.078 45 Ca 0.47290150070908 0.94580300141815 0.23819976207633 40.078 46 Ca 0.52709849929092 0.47290150070908 0.73819976207633 40.078 *47 La 0.15651471310570 0.84348528689430 0.91839034237588 138.905 48 La 0.84348528689430 0.68697057378859 0.41839034237588 138.905 49 La 0.31302942621141 0.15651471310570 0.41839034237588 138.905 50 La 0.68697057378859 0.84348528689430 0.91839034237588 138.905 51 La 0.15651471310570 0.31302942621141 0.91839034237588 138.905 52 La 0.84348528689430 0.15651471310570 0.41839034237588 138.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.465547098656552 0.000000000000000 0.000000000000000 b -5.232773549328276 9.063429651939101 0.000000000000000 c 0.000000000000000 0.000000000000000 6.340436690000000 Atomic positions (fractional): *1 B 0.00000000000000 0.00000000000000 0.25607657506569 10.811 > 1 *2 B 0.33333333333333 0.66666666666667 0.90202572260628 10.811 > 2 3 B 0.66666666666667 0.33333333333333 0.40202572260628 10.811 > 3 4 B 0.00000000000000 0.00000000000000 0.75607657506570 10.811 > 4 *5 B 0.80208119720716 0.19791880279284 0.95113999727554 10.811 > 5 6 B 0.19791880279284 0.39583760558568 0.45113999727554 10.811 > 6 7 B 0.60416239441432 0.80208119720716 0.45113999727554 10.811 > 7 8 B 0.39583760558568 0.19791880279284 0.95113999727554 10.811 > 8 9 B 0.80208119720716 0.60416239441432 0.95113999727554 10.811 > 9 10 B 0.19791880279284 0.80208119720716 0.45113999727554 10.811 > 10 *11 O 0.41028859314883 0.82057718629765 0.90212832878689 15.999 > 11 12 O 0.58971140685117 0.41028859314883 0.40212832878689 15.999 > 12 13 O 0.17942281370235 0.58971140685117 0.90212832878689 15.999 > 13 14 O 0.82057718629765 0.41028859314883 0.40212832878689 15.999 > 14 15 O 0.58971140685117 0.17942281370235 0.40212832878689 15.999 > 15 16 O 0.41028859314883 0.58971140685117 0.90212832878689 15.999 > 16 *17 O 0.22659355964684 0.77340644035316 0.25176330185699 15.999 > 17 18 O 0.77340644035316 0.54681288070633 0.75176330185699 15.999 > 18 19 O 0.45318711929367 0.22659355964684 0.75176330185699 15.999 > 19 20 O 0.77340644035316 0.22659355964684 0.75176330185699 15.999 > 20 21 O 0.54681288070633 0.77340644035316 0.25176330185699 15.999 > 21 22 O 0.22659355964684 0.45318711929367 0.25176330185699 15.999 > 22 *23 O 0.07086685658832 0.37274193713078 0.55428303748299 15.999 > 23 24 O 0.37274193713078 0.30187508054246 0.05428303748299 15.999 > 24 25 O 0.69812491945754 0.07086685658832 0.05428303748299 15.999 > 25 26 O 0.30187508054246 0.92913314341168 0.55428303748299 15.999 > 26 27 O 0.62725806286922 0.69812491945754 0.55428303748299 15.999 > 27 28 O 0.92913314341168 0.62725806286922 0.05428303748299 15.999 > 28 29 O 0.07086685658832 0.69812491945754 0.55428303748299 15.999 > 29 30 O 0.30187508054246 0.37274193713078 0.55428303748299 15.999 > 30 31 O 0.62725806286922 0.92913314341168 0.55428303748299 15.999 > 31 32 O 0.37274193713078 0.07086685658832 0.05428303748299 15.999 > 32 33 O 0.92913314341168 0.30187508054246 0.05428303748299 15.999 > 33 34 O 0.69812491945754 0.62725806286922 0.05428303748299 15.999 > 34 *35 O 0.07617575636277 0.92382424363723 0.26274475010508 15.999 > 35 36 O 0.92382424363723 0.84764848727446 0.76274475010508 15.999 > 36 37 O 0.15235151272553 0.07617575636277 0.76274475010508 15.999 > 37 38 O 0.84764848727446 0.92382424363723 0.26274475010508 15.999 > 38 39 O 0.07617575636277 0.15235151272553 0.26274475010508 15.999 > 39 40 O 0.92382424363723 0.07617575636277 0.76274475010508 15.999 > 40 *41 Ca 0.47290150070908 0.52709849929092 0.23819976207633 40.078 > 41 42 Ca 0.52709849929092 0.05419699858185 0.73819976207633 40.078 > 42 43 Ca 0.94580300141815 0.47290150070908 0.73819976207633 40.078 > 43 44 Ca 0.05419699858185 0.52709849929092 0.23819976207633 40.078 > 44 45 Ca 0.47290150070908 0.94580300141815 0.23819976207633 40.078 > 45 46 Ca 0.52709849929092 0.47290150070908 0.73819976207633 40.078 > 46 *47 La 0.15651471310570 0.84348528689430 0.91839034237588 138.905 > 47 48 La 0.84348528689430 0.68697057378859 0.41839034237588 138.905 > 48 49 La 0.31302942621141 0.15651471310570 0.41839034237588 138.905 > 49 50 La 0.68697057378859 0.84348528689430 0.91839034237588 138.905 > 50 51 La 0.15651471310570 0.31302942621141 0.91839034237588 138.905 > 51 52 La 0.84348528689430 0.15651471310570 0.41839034237588 138.905 > 52 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.465547098656552 0.000000000000000 0.000000000000000 b -5.232773549328276 9.063429651939101 0.000000000000000 c 0.000000000000000 0.000000000000000 12.680873380000000 Atomic positions (fractional): *1 B 0.00000000000000 0.00000000000000 0.12803828753285 10.811 > 1 2 B 0.00000000000000 0.00000000000000 0.62803828753285 10.811 > 1 *3 B 0.33333333333333 0.66666666666667 0.45101286130314 10.811 > 2 4 B 0.33333333333333 0.66666666666667 0.95101286130314 10.811 > 2 5 B 0.66666666666667 0.33333333333333 0.20101286130314 10.811 > 3 6 B 0.66666666666667 0.33333333333333 0.70101286130314 10.811 > 3 7 B 0.00000000000000 0.00000000000000 0.37803828753285 10.811 > 4 8 B 0.00000000000000 0.00000000000000 0.87803828753285 10.811 > 4 *9 B 0.80208119720716 0.19791880279284 0.47556999863777 10.811 > 5 10 B 0.80208119720716 0.19791880279284 0.97556999863777 10.811 > 5 11 B 0.19791880279284 0.39583760558568 0.22556999863777 10.811 > 6 12 B 0.19791880279284 0.39583760558568 0.72556999863777 10.811 > 6 13 B 0.60416239441432 0.80208119720716 0.22556999863777 10.811 > 7 14 B 0.60416239441432 0.80208119720716 0.72556999863777 10.811 > 7 15 B 0.39583760558568 0.19791880279284 0.47556999863777 10.811 > 8 16 B 0.39583760558568 0.19791880279284 0.97556999863777 10.811 > 8 17 B 0.80208119720716 0.60416239441432 0.47556999863777 10.811 > 9 18 B 0.80208119720716 0.60416239441432 0.97556999863777 10.811 > 9 19 B 0.19791880279284 0.80208119720716 0.22556999863777 10.811 > 10 20 B 0.19791880279284 0.80208119720716 0.72556999863777 10.811 > 10 *21 O 0.41028859314883 0.82057718629765 0.45106416439344 15.999 > 11 22 O 0.41028859314883 0.82057718629765 0.95106416439344 15.999 > 11 23 O 0.58971140685117 0.41028859314883 0.20106416439344 15.999 > 12 24 O 0.58971140685117 0.41028859314883 0.70106416439344 15.999 > 12 25 O 0.17942281370235 0.58971140685117 0.45106416439344 15.999 > 13 26 O 0.17942281370235 0.58971140685117 0.95106416439344 15.999 > 13 27 O 0.82057718629765 0.41028859314883 0.20106416439344 15.999 > 14 28 O 0.82057718629765 0.41028859314883 0.70106416439344 15.999 > 14 29 O 0.58971140685117 0.17942281370235 0.20106416439344 15.999 > 15 30 O 0.58971140685117 0.17942281370235 0.70106416439344 15.999 > 15 31 O 0.41028859314883 0.58971140685117 0.45106416439344 15.999 > 16 32 O 0.41028859314883 0.58971140685117 0.95106416439344 15.999 > 16 *33 O 0.22659355964684 0.77340644035316 0.12588165092849 15.999 > 17 34 O 0.22659355964684 0.77340644035316 0.62588165092849 15.999 > 17 35 O 0.77340644035316 0.54681288070633 0.37588165092849 15.999 > 18 36 O 0.77340644035316 0.54681288070633 0.87588165092849 15.999 > 18 37 O 0.45318711929367 0.22659355964684 0.37588165092849 15.999 > 19 38 O 0.45318711929367 0.22659355964684 0.87588165092849 15.999 > 19 39 O 0.77340644035316 0.22659355964684 0.37588165092849 15.999 > 20 40 O 0.77340644035316 0.22659355964684 0.87588165092849 15.999 > 20 41 O 0.54681288070633 0.77340644035316 0.12588165092849 15.999 > 21 42 O 0.54681288070633 0.77340644035316 0.62588165092849 15.999 > 21 43 O 0.22659355964684 0.45318711929367 0.12588165092849 15.999 > 22 44 O 0.22659355964684 0.45318711929367 0.62588165092849 15.999 > 22 *45 O 0.07086685658832 0.37274193713078 0.27714151874149 15.999 > 23 46 O 0.07086685658832 0.37274193713078 0.77714151874149 15.999 > 23 47 O 0.37274193713078 0.30187508054246 0.02714151874149 15.999 > 24 48 O 0.37274193713078 0.30187508054246 0.52714151874149 15.999 > 24 49 O 0.69812491945754 0.07086685658832 0.02714151874149 15.999 > 25 50 O 0.69812491945754 0.07086685658832 0.52714151874149 15.999 > 25 51 O 0.30187508054246 0.92913314341168 0.27714151874149 15.999 > 26 52 O 0.30187508054246 0.92913314341168 0.77714151874149 15.999 > 26 53 O 0.62725806286922 0.69812491945754 0.27714151874149 15.999 > 27 54 O 0.62725806286922 0.69812491945754 0.77714151874149 15.999 > 27 55 O 0.92913314341168 0.62725806286922 0.02714151874149 15.999 > 28 56 O 0.92913314341168 0.62725806286922 0.52714151874149 15.999 > 28 57 O 0.07086685658832 0.69812491945754 0.27714151874149 15.999 > 29 58 O 0.07086685658832 0.69812491945754 0.77714151874149 15.999 > 29 59 O 0.30187508054246 0.37274193713078 0.27714151874149 15.999 > 30 60 O 0.30187508054246 0.37274193713078 0.77714151874149 15.999 > 30 61 O 0.62725806286922 0.92913314341168 0.27714151874149 15.999 > 31 62 O 0.62725806286922 0.92913314341168 0.77714151874149 15.999 > 31 63 O 0.37274193713078 0.07086685658832 0.02714151874149 15.999 > 32 64 O 0.37274193713078 0.07086685658832 0.52714151874149 15.999 > 32 65 O 0.92913314341168 0.30187508054246 0.02714151874149 15.999 > 33 66 O 0.92913314341168 0.30187508054246 0.52714151874149 15.999 > 33 67 O 0.69812491945754 0.62725806286922 0.02714151874149 15.999 > 34 68 O 0.69812491945754 0.62725806286922 0.52714151874149 15.999 > 34 *69 O 0.07617575636277 0.92382424363723 0.13137237505254 15.999 > 35 70 O 0.07617575636277 0.92382424363723 0.63137237505254 15.999 > 35 71 O 0.92382424363723 0.84764848727446 0.38137237505254 15.999 > 36 72 O 0.92382424363723 0.84764848727446 0.88137237505254 15.999 > 36 73 O 0.15235151272553 0.07617575636277 0.38137237505254 15.999 > 37 74 O 0.15235151272553 0.07617575636277 0.88137237505254 15.999 > 37 75 O 0.84764848727446 0.92382424363723 0.13137237505254 15.999 > 38 76 O 0.84764848727446 0.92382424363723 0.63137237505254 15.999 > 38 77 O 0.07617575636277 0.15235151272553 0.13137237505254 15.999 > 39 78 O 0.07617575636277 0.15235151272553 0.63137237505254 15.999 > 39 79 O 0.92382424363723 0.07617575636277 0.38137237505254 15.999 > 40 80 O 0.92382424363723 0.07617575636277 0.88137237505254 15.999 > 40 *81 Ca 0.47290150070908 0.52709849929092 0.11909988103817 40.078 > 41 82 Ca 0.47290150070908 0.52709849929092 0.61909988103817 40.078 > 41 83 Ca 0.52709849929092 0.05419699858185 0.36909988103816 40.078 > 42 84 Ca 0.52709849929092 0.05419699858185 0.86909988103816 40.078 > 42 85 Ca 0.94580300141815 0.47290150070908 0.36909988103816 40.078 > 43 86 Ca 0.94580300141815 0.47290150070908 0.86909988103816 40.078 > 43 87 Ca 0.05419699858185 0.52709849929092 0.11909988103817 40.078 > 44 88 Ca 0.05419699858185 0.52709849929092 0.61909988103817 40.078 > 44 89 Ca 0.47290150070908 0.94580300141815 0.11909988103817 40.078 > 45 90 Ca 0.47290150070908 0.94580300141815 0.61909988103817 40.078 > 45 91 Ca 0.52709849929092 0.47290150070908 0.36909988103816 40.078 > 46 92 Ca 0.52709849929092 0.47290150070908 0.86909988103816 40.078 > 46 *93 La 0.15651471310570 0.84348528689430 0.45919517118794 138.905 > 47 94 La 0.15651471310570 0.84348528689430 0.95919517118794 138.905 > 47 95 La 0.84348528689430 0.68697057378859 0.20919517118794 138.905 > 48 96 La 0.84348528689430 0.68697057378859 0.70919517118794 138.905 > 48 97 La 0.31302942621141 0.15651471310570 0.20919517118794 138.905 > 49 98 La 0.31302942621141 0.15651471310570 0.70919517118794 138.905 > 49 99 La 0.68697057378859 0.84348528689430 0.45919517118794 138.905 > 50 100 La 0.68697057378859 0.84348528689430 0.95919517118794 138.905 > 50 101 La 0.15651471310570 0.31302942621141 0.45919517118794 138.905 > 51 102 La 0.15651471310570 0.31302942621141 0.95919517118794 138.905 > 51 103 La 0.84348528689430 0.15651471310570 0.20919517118794 138.905 > 52 104 La 0.84348528689430 0.15651471310570 0.70919517118794 138.905 > 52 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6990972 -0.0000000 0.0000000 0.0000000 3.6990972 0.0000000 0.0000000 0.0000000 3.5994568 -------------------------- Born effective charges -------------------------- 1 B 2.4415382 -0.0000000 -0.0000000 -0.0000000 2.4415382 0.0000000 -0.0000000 0.0000000 0.3742529 2 B 2.8846623 -0.0000000 -0.0000000 -0.0000000 2.8846623 0.0000000 -0.0000000 0.0000000 0.5094448 3 B 2.8846623 -0.0000000 -0.0000000 -0.0000000 2.8846623 0.0000000 -0.0000000 0.0000000 0.5094448 4 B 2.4415382 -0.0000000 -0.0000000 -0.0000000 2.4415382 0.0000000 -0.0000000 0.0000000 0.3742529 5 B 1.4757359 0.7145775 0.5344042 0.7145775 2.3008589 -0.3085384 0.6002572 -0.3465586 2.5876366 6 B 2.7134204 -0.0000000 -0.0000000 -0.0000000 1.0631744 -0.6170769 -0.0000000 -0.6931173 2.5876366 7 B 1.4757359 -0.7145775 0.5344042 -0.7145775 2.3008589 0.3085384 0.6002572 0.3465586 2.5876366 8 B 1.4757359 -0.7145775 -0.5344042 -0.7145775 2.3008589 -0.3085384 -0.6002572 -0.3465586 2.5876366 9 B 2.7134204 -0.0000000 0.0000000 -0.0000000 1.0631744 0.6170769 -0.0000000 0.6931173 2.5876366 10 B 1.4757359 0.7145775 -0.5344042 0.7145775 2.3008589 0.3085384 -0.6002572 0.3465586 2.5876366 11 O -2.2034696 -0.0000000 -0.0000000 -0.0000000 -2.8035830 -0.0380176 -0.0000000 0.0763681 -1.2578005 12 O -2.6535546 0.2598567 0.0329242 0.2598567 -2.3534980 -0.0190088 -0.0661367 0.0381841 -1.2578005 13 O -2.6535546 -0.2598567 0.0329242 -0.2598567 -2.3534980 0.0190088 -0.0661367 -0.0381841 -1.2578005 14 O -2.6535546 -0.2598567 -0.0329242 -0.2598567 -2.3534980 -0.0190088 0.0661367 0.0381841 -1.2578005 15 O -2.2034696 -0.0000000 0.0000000 -0.0000000 -2.8035830 0.0380176 -0.0000000 -0.0763681 -1.2578005 16 O -2.6535546 0.2598567 -0.0329242 0.2598567 -2.3534980 0.0190088 0.0661367 -0.0381841 -1.2578005 17 O -1.5867274 -0.1508255 0.2949233 -0.1508255 -1.7608857 -0.1702740 0.1469783 -0.0848579 -2.6514920 18 O -1.8479648 0.0000000 -0.0000000 -0.0000000 -1.4996482 -0.3405480 -0.0000000 -0.1697159 -2.6514920 19 O -1.5867274 0.1508255 0.2949233 0.1508255 -1.7608857 0.1702740 0.1469783 0.0848579 -2.6514920 20 O -1.5867274 -0.1508255 -0.2949233 -0.1508255 -1.7608857 0.1702740 -0.1469783 0.0848579 -2.6514920 21 O -1.5867274 0.1508255 -0.2949233 0.1508255 -1.7608857 -0.1702740 -0.1469783 -0.0848579 -2.6514920 22 O -1.8479648 0.0000000 0.0000000 -0.0000000 -1.4996482 0.3405480 -0.0000000 0.1697159 -2.6514920 23 O -2.5213877 -0.1772178 0.1547104 -0.0995425 -1.6115076 -0.0017685 0.2805180 0.1084665 -2.0795824 24 O -1.9588184 0.4243421 0.0758237 0.5020174 -2.1740770 -0.1348673 0.2341937 -0.1887024 -2.0795824 25 O -1.7191369 -0.3636372 0.0788867 -0.2859619 -2.4137584 0.1330989 0.0463242 0.2971689 -2.0795824 26 O -1.7191369 -0.3636372 -0.0788867 -0.2859619 -2.4137584 -0.1330989 -0.0463242 -0.2971689 -2.0795824 27 O -1.9588184 0.4243421 -0.0758237 0.5020174 -2.1740770 0.1348673 -0.2341937 0.1887024 -2.0795824 28 O -2.5213877 -0.1772178 -0.1547104 -0.0995425 -1.6115076 0.0017685 -0.2805180 -0.1084665 -2.0795824 29 O -1.9588184 -0.4243421 0.0758237 -0.5020174 -2.1740770 0.1348673 0.2341937 0.1887024 -2.0795824 30 O -2.5213877 0.1772178 -0.1547104 0.0995425 -1.6115076 -0.0017685 -0.2805180 0.1084665 -2.0795824 31 O -1.7191369 0.3636372 0.0788867 0.2859619 -2.4137584 -0.1330989 0.0463242 -0.2971689 -2.0795824 32 O -1.7191369 0.3636372 -0.0788867 0.2859619 -2.4137584 0.1330989 -0.0463242 0.2971689 -2.0795824 33 O -1.9588184 -0.4243421 -0.0758237 -0.5020174 -2.1740770 -0.1348673 -0.2341937 -0.1887024 -2.0795824 34 O -2.5213877 0.1772178 0.1547104 0.0995425 -1.6115076 0.0017685 0.2805180 -0.1084665 -2.0795824 35 O -2.2968522 0.2092421 0.1017609 0.2092421 -2.0552403 -0.0587517 0.1357972 -0.0784025 -1.4935676 36 O -1.9344343 -0.0000000 -0.0000000 -0.0000000 -2.4176582 -0.1175034 -0.0000000 -0.1568051 -1.4935676 37 O -2.2968522 -0.2092421 0.1017609 -0.2092421 -2.0552403 0.0587517 0.1357972 0.0784025 -1.4935676 38 O -2.2968522 -0.2092421 -0.1017609 -0.2092421 -2.0552403 -0.0587517 -0.1357972 -0.0784025 -1.4935676 39 O -1.9344343 -0.0000000 0.0000000 -0.0000000 -2.4176582 0.1175034 -0.0000000 0.1568051 -1.4935676 40 O -2.2968522 0.2092421 -0.1017609 0.2092421 -2.0552403 0.0587517 -0.1357972 0.0784025 -1.4935676 41 Ca 2.4925706 0.2400453 0.1798239 0.2400453 2.7697509 -0.1038214 0.1064203 -0.0614418 2.1729382 42 Ca 2.9083411 -0.0000000 -0.0000000 -0.0000000 2.3539804 -0.2076428 -0.0000000 -0.1228836 2.1729382 43 Ca 2.4925706 -0.2400453 0.1798239 -0.2400453 2.7697509 0.1038214 0.1064203 0.0614418 2.1729382 44 Ca 2.4925706 -0.2400453 -0.1798239 -0.2400453 2.7697509 -0.1038214 -0.1064203 -0.0614418 2.1729382 45 Ca 2.9083411 -0.0000000 0.0000000 -0.0000000 2.3539804 0.2076428 -0.0000000 0.1228836 2.1729382 46 Ca 2.4925706 0.2400453 -0.1798239 0.2400453 2.7697509 0.1038214 -0.1064203 0.0614418 2.1729382 47 La 4.2798429 -0.1531598 0.1757632 -0.1531598 4.1029892 -0.1014769 0.2710017 -0.1564629 4.5068842 48 La 4.0145624 0.0000000 -0.0000000 -0.0000000 4.3682698 -0.2029539 -0.0000000 -0.3129258 4.5068842 49 La 4.2798429 0.1531598 0.1757632 0.1531598 4.1029892 0.1014769 0.2710017 0.1564629 4.5068842 50 La 4.2798429 0.1531598 -0.1757632 0.1531598 4.1029892 -0.1014769 -0.2710017 -0.1564629 4.5068842 51 La 4.0145624 0.0000000 0.0000000 -0.0000000 4.3682698 0.2029539 -0.0000000 0.3129258 4.5068842 52 La 4.2798429 -0.1531598 -0.1757632 -0.1531598 4.1029892 0.1014769 -0.2710017 0.1564629 4.5068842 ---------------------------------------------------------------------------- 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: 312/312 Permutation basis: 24492/24492 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2144 Number of blocks in projector: 1188 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 938 Use submatrix version of eigh solver. (1) Block: 500 / 938 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 938 / 938 (1) 424 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 896 Use submatrix version of eigh solver. (1) Block: 500 / 896 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 896 / 896 (1) 382 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 310 Use standard eigh solver. Tree of FC basis block matrices: - (2144, 2101), data: False |-- (310, 301), data: True |-- (896, 880), data: False |-- (896, 14), data: (896, 30) @ (30, 14) |-- (396, 382), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (938, 920), data: False |-- (938, 14), data: (938, 32) @ (32, 14) |-- (438, 424), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 104 / 104 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 0.565 Solver_block: 200 / 560 - Time: 0.511 Solver_block: 300 / 560 - Time: 0.508 Solver_block: 400 / 560 - Time: 0.508 Solver_block: 500 / 560 - Time: 0.506 Solver_block: 560 / 560 - Time: 0.355 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.031 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 312/312 Permutation basis: 24492/24492 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2144 Number of blocks in projector: 1188 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 938 Use submatrix version of eigh solver. (1) Block: 500 / 938 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 938 / 938 (1) 424 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 896 Use submatrix version of eigh solver. (1) Block: 500 / 896 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 896 / 896 (1) 382 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 310 Use standard eigh solver. Tree of FC basis block matrices: - (2144, 2101), data: False |-- (310, 301), data: True |-- (896, 880), data: False |-- (896, 14), data: (896, 30) @ (30, 14) |-- (396, 382), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (938, 920), data: False |-- (938, 14), data: (938, 32) @ (32, 14) |-- (438, 424), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: -0.00000000 (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 2026-01-07 21:58:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:58:14]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.465547098656552 0.000000000000000 0.000000000000000 b -5.232773549328276 9.063429651939101 0.000000000000000 c 0.000000000000000 0.000000000000000 6.340436690000000 Atomic positions (fractional): 1 B 0.00000000000000 0.00000000000000 0.25607657506569 10.811 2 B 0.33333333333333 0.66666666666667 0.90202572260628 10.811 3 B 0.66666666666667 0.33333333333333 0.40202572260628 10.811 4 B 0.00000000000000 0.00000000000000 0.75607657506570 10.811 5 B 0.80208119720716 0.19791880279284 0.95113999727554 10.811 6 B 0.19791880279284 0.39583760558568 0.45113999727554 10.811 7 B 0.60416239441432 0.80208119720716 0.45113999727554 10.811 8 B 0.39583760558568 0.19791880279284 0.95113999727554 10.811 9 B 0.80208119720716 0.60416239441432 0.95113999727554 10.811 10 B 0.19791880279284 0.80208119720716 0.45113999727554 10.811 11 O 0.41028859314883 0.82057718629765 0.90212832878689 15.999 12 O 0.58971140685117 0.41028859314883 0.40212832878689 15.999 13 O 0.17942281370235 0.58971140685117 0.90212832878689 15.999 14 O 0.82057718629765 0.41028859314883 0.40212832878689 15.999 15 O 0.58971140685117 0.17942281370235 0.40212832878689 15.999 16 O 0.41028859314883 0.58971140685117 0.90212832878689 15.999 17 O 0.22659355964684 0.77340644035316 0.25176330185699 15.999 18 O 0.77340644035316 0.54681288070633 0.75176330185699 15.999 19 O 0.45318711929367 0.22659355964684 0.75176330185699 15.999 20 O 0.77340644035316 0.22659355964684 0.75176330185699 15.999 21 O 0.54681288070633 0.77340644035316 0.25176330185699 15.999 22 O 0.22659355964684 0.45318711929367 0.25176330185699 15.999 23 O 0.07086685658832 0.37274193713078 0.55428303748299 15.999 24 O 0.37274193713078 0.30187508054246 0.05428303748299 15.999 25 O 0.69812491945754 0.07086685658832 0.05428303748299 15.999 26 O 0.30187508054246 0.92913314341168 0.55428303748299 15.999 27 O 0.62725806286922 0.69812491945754 0.55428303748299 15.999 28 O 0.92913314341168 0.62725806286922 0.05428303748299 15.999 29 O 0.07086685658832 0.69812491945754 0.55428303748299 15.999 30 O 0.30187508054246 0.37274193713078 0.55428303748299 15.999 31 O 0.62725806286922 0.92913314341168 0.55428303748299 15.999 32 O 0.37274193713078 0.07086685658832 0.05428303748299 15.999 33 O 0.92913314341168 0.30187508054246 0.05428303748299 15.999 34 O 0.69812491945754 0.62725806286922 0.05428303748299 15.999 35 O 0.07617575636277 0.92382424363723 0.26274475010508 15.999 36 O 0.92382424363723 0.84764848727446 0.76274475010508 15.999 37 O 0.15235151272553 0.07617575636277 0.76274475010508 15.999 38 O 0.84764848727446 0.92382424363723 0.26274475010508 15.999 39 O 0.07617575636277 0.15235151272553 0.26274475010508 15.999 40 O 0.92382424363723 0.07617575636277 0.76274475010508 15.999 41 Ca 0.47290150070908 0.52709849929092 0.23819976207633 40.078 42 Ca 0.52709849929092 0.05419699858185 0.73819976207633 40.078 43 Ca 0.94580300141815 0.47290150070908 0.73819976207633 40.078 44 Ca 0.05419699858185 0.52709849929092 0.23819976207633 40.078 45 Ca 0.47290150070908 0.94580300141815 0.23819976207633 40.078 46 Ca 0.52709849929092 0.47290150070908 0.73819976207633 40.078 47 La 0.15651471310570 0.84348528689430 0.91839034237588 138.905 48 La 0.84348528689430 0.68697057378859 0.41839034237588 138.905 49 La 0.31302942621141 0.15651471310570 0.41839034237588 138.905 50 La 0.68697057378859 0.84348528689430 0.91839034237588 138.905 51 La 0.15651471310570 0.31302942621141 0.91839034237588 138.905 52 La 0.84348528689430 0.15651471310570 0.41839034237588 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.465547098656552 0.000000000000000 0.000000000000000 b -5.232773549328276 9.063429651939101 0.000000000000000 c 0.000000000000000 0.000000000000000 12.680873380000000 Atomic positions (fractional): 1 B 0.00000000000000 0.00000000000000 0.12803828753285 10.811 > 1 2 B 0.00000000000000 0.00000000000000 0.62803828753285 10.811 > 1 3 B 0.33333333333333 0.66666666666667 0.45101286130314 10.811 > 3 4 B 0.33333333333333 0.66666666666667 0.95101286130314 10.811 > 3 5 B 0.66666666666667 0.33333333333333 0.20101286130314 10.811 > 5 6 B 0.66666666666667 0.33333333333333 0.70101286130314 10.811 > 5 7 B 0.00000000000000 0.00000000000000 0.37803828753285 10.811 > 7 8 B 0.00000000000000 0.00000000000000 0.87803828753285 10.811 > 7 9 B 0.80208119720716 0.19791880279284 0.47556999863777 10.811 > 9 10 B 0.80208119720716 0.19791880279284 0.97556999863777 10.811 > 9 11 B 0.19791880279284 0.39583760558568 0.22556999863777 10.811 > 11 12 B 0.19791880279284 0.39583760558568 0.72556999863777 10.811 > 11 13 B 0.60416239441432 0.80208119720716 0.22556999863777 10.811 > 13 14 B 0.60416239441432 0.80208119720716 0.72556999863777 10.811 > 13 15 B 0.39583760558568 0.19791880279284 0.47556999863777 10.811 > 15 16 B 0.39583760558568 0.19791880279284 0.97556999863777 10.811 > 15 17 B 0.80208119720716 0.60416239441432 0.47556999863777 10.811 > 17 18 B 0.80208119720716 0.60416239441432 0.97556999863777 10.811 > 17 19 B 0.19791880279284 0.80208119720716 0.22556999863777 10.811 > 19 20 B 0.19791880279284 0.80208119720716 0.72556999863777 10.811 > 19 21 O 0.41028859314883 0.82057718629765 0.45106416439344 15.999 > 21 22 O 0.41028859314883 0.82057718629765 0.95106416439344 15.999 > 21 23 O 0.58971140685117 0.41028859314883 0.20106416439344 15.999 > 23 24 O 0.58971140685117 0.41028859314883 0.70106416439344 15.999 > 23 25 O 0.17942281370235 0.58971140685117 0.45106416439344 15.999 > 25 26 O 0.17942281370235 0.58971140685117 0.95106416439344 15.999 > 25 27 O 0.82057718629765 0.41028859314883 0.20106416439344 15.999 > 27 28 O 0.82057718629765 0.41028859314883 0.70106416439344 15.999 > 27 29 O 0.58971140685117 0.17942281370235 0.20106416439344 15.999 > 29 30 O 0.58971140685117 0.17942281370235 0.70106416439344 15.999 > 29 31 O 0.41028859314883 0.58971140685117 0.45106416439344 15.999 > 31 32 O 0.41028859314883 0.58971140685117 0.95106416439344 15.999 > 31 33 O 0.22659355964684 0.77340644035316 0.12588165092849 15.999 > 33 34 O 0.22659355964684 0.77340644035316 0.62588165092849 15.999 > 33 35 O 0.77340644035316 0.54681288070633 0.37588165092849 15.999 > 35 36 O 0.77340644035316 0.54681288070633 0.87588165092849 15.999 > 35 37 O 0.45318711929367 0.22659355964684 0.37588165092849 15.999 > 37 38 O 0.45318711929367 0.22659355964684 0.87588165092849 15.999 > 37 39 O 0.77340644035316 0.22659355964684 0.37588165092849 15.999 > 39 40 O 0.77340644035316 0.22659355964684 0.87588165092849 15.999 > 39 41 O 0.54681288070633 0.77340644035316 0.12588165092849 15.999 > 41 42 O 0.54681288070633 0.77340644035316 0.62588165092849 15.999 > 41 43 O 0.22659355964684 0.45318711929367 0.12588165092849 15.999 > 43 44 O 0.22659355964684 0.45318711929367 0.62588165092849 15.999 > 43 45 O 0.07086685658832 0.37274193713078 0.27714151874149 15.999 > 45 46 O 0.07086685658832 0.37274193713078 0.77714151874149 15.999 > 45 47 O 0.37274193713078 0.30187508054246 0.02714151874149 15.999 > 47 48 O 0.37274193713078 0.30187508054246 0.52714151874149 15.999 > 47 49 O 0.69812491945754 0.07086685658832 0.02714151874149 15.999 > 49 50 O 0.69812491945754 0.07086685658832 0.52714151874149 15.999 > 49 51 O 0.30187508054246 0.92913314341168 0.27714151874149 15.999 > 51 52 O 0.30187508054246 0.92913314341168 0.77714151874149 15.999 > 51 53 O 0.62725806286922 0.69812491945754 0.27714151874149 15.999 > 53 54 O 0.62725806286922 0.69812491945754 0.77714151874149 15.999 > 53 55 O 0.92913314341168 0.62725806286922 0.02714151874149 15.999 > 55 56 O 0.92913314341168 0.62725806286922 0.52714151874149 15.999 > 55 57 O 0.07086685658832 0.69812491945754 0.27714151874149 15.999 > 57 58 O 0.07086685658832 0.69812491945754 0.77714151874149 15.999 > 57 59 O 0.30187508054246 0.37274193713078 0.27714151874149 15.999 > 59 60 O 0.30187508054246 0.37274193713078 0.77714151874149 15.999 > 59 61 O 0.62725806286922 0.92913314341168 0.27714151874149 15.999 > 61 62 O 0.62725806286922 0.92913314341168 0.77714151874149 15.999 > 61 63 O 0.37274193713078 0.07086685658832 0.02714151874149 15.999 > 63 64 O 0.37274193713078 0.07086685658832 0.52714151874149 15.999 > 63 65 O 0.92913314341168 0.30187508054246 0.02714151874149 15.999 > 65 66 O 0.92913314341168 0.30187508054246 0.52714151874149 15.999 > 65 67 O 0.69812491945754 0.62725806286922 0.02714151874149 15.999 > 67 68 O 0.69812491945754 0.62725806286922 0.52714151874149 15.999 > 67 69 O 0.07617575636277 0.92382424363723 0.13137237505254 15.999 > 69 70 O 0.07617575636277 0.92382424363723 0.63137237505254 15.999 > 69 71 O 0.92382424363723 0.84764848727446 0.38137237505254 15.999 > 71 72 O 0.92382424363723 0.84764848727446 0.88137237505254 15.999 > 71 73 O 0.15235151272553 0.07617575636277 0.38137237505254 15.999 > 73 74 O 0.15235151272553 0.07617575636277 0.88137237505254 15.999 > 73 75 O 0.84764848727446 0.92382424363723 0.13137237505254 15.999 > 75 76 O 0.84764848727446 0.92382424363723 0.63137237505254 15.999 > 75 77 O 0.07617575636277 0.15235151272553 0.13137237505254 15.999 > 77 78 O 0.07617575636277 0.15235151272553 0.63137237505254 15.999 > 77 79 O 0.92382424363723 0.07617575636277 0.38137237505254 15.999 > 79 80 O 0.92382424363723 0.07617575636277 0.88137237505254 15.999 > 79 81 Ca 0.47290150070908 0.52709849929092 0.11909988103817 40.078 > 81 82 Ca 0.47290150070908 0.52709849929092 0.61909988103817 40.078 > 81 83 Ca 0.52709849929092 0.05419699858185 0.36909988103816 40.078 > 83 84 Ca 0.52709849929092 0.05419699858185 0.86909988103816 40.078 > 83 85 Ca 0.94580300141815 0.47290150070908 0.36909988103816 40.078 > 85 86 Ca 0.94580300141815 0.47290150070908 0.86909988103816 40.078 > 85 87 Ca 0.05419699858185 0.52709849929092 0.11909988103817 40.078 > 87 88 Ca 0.05419699858185 0.52709849929092 0.61909988103817 40.078 > 87 89 Ca 0.47290150070908 0.94580300141815 0.11909988103817 40.078 > 89 90 Ca 0.47290150070908 0.94580300141815 0.61909988103817 40.078 > 89 91 Ca 0.52709849929092 0.47290150070908 0.36909988103816 40.078 > 91 92 Ca 0.52709849929092 0.47290150070908 0.86909988103816 40.078 > 91 93 La 0.15651471310570 0.84348528689430 0.45919517118794 138.905 > 93 94 La 0.15651471310570 0.84348528689430 0.95919517118794 138.905 > 93 95 La 0.84348528689430 0.68697057378859 0.20919517118794 138.905 > 95 96 La 0.84348528689430 0.68697057378859 0.70919517118794 138.905 > 95 97 La 0.31302942621141 0.15651471310570 0.20919517118794 138.905 > 97 98 La 0.31302942621141 0.15651471310570 0.70919517118794 138.905 > 97 99 La 0.68697057378859 0.84348528689430 0.45919517118794 138.905 > 99 100 La 0.68697057378859 0.84348528689430 0.95919517118794 138.905 > 99 101 La 0.15651471310570 0.31302942621141 0.45919517118794 138.905 > 101 102 La 0.15651471310570 0.31302942621141 0.95919517118794 138.905 > 101 103 La 0.84348528689430 0.15651471310570 0.20919517118794 138.905 > 103 104 La 0.84348528689430 0.15651471310570 0.70919517118794 138.905 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6990972 -0.0000000 0.0000000 0.0000000 3.6990972 0.0000000 0.0000000 0.0000000 3.5994568 -------------------------- Born effective charges -------------------------- 1 B 2.4415382 -0.0000000 -0.0000000 -0.0000000 2.4415382 0.0000000 -0.0000000 0.0000000 0.3742529 2 B 2.8846623 -0.0000000 -0.0000000 -0.0000000 2.8846623 0.0000000 -0.0000000 0.0000000 0.5094448 3 B 2.8846623 -0.0000000 -0.0000000 -0.0000000 2.8846623 0.0000000 -0.0000000 0.0000000 0.5094448 4 B 2.4415382 -0.0000000 -0.0000000 -0.0000000 2.4415382 0.0000000 -0.0000000 0.0000000 0.3742529 5 B 1.4757359 0.7145775 0.5344042 0.7145775 2.3008589 -0.3085384 0.6002572 -0.3465586 2.5876366 6 B 2.7134204 -0.0000000 -0.0000000 -0.0000000 1.0631744 -0.6170769 -0.0000000 -0.6931173 2.5876366 7 B 1.4757359 -0.7145775 0.5344042 -0.7145775 2.3008589 0.3085384 0.6002572 0.3465586 2.5876366 8 B 1.4757359 -0.7145775 -0.5344042 -0.7145775 2.3008589 -0.3085384 -0.6002572 -0.3465586 2.5876366 9 B 2.7134204 -0.0000000 0.0000000 -0.0000000 1.0631744 0.6170769 -0.0000000 0.6931173 2.5876366 10 B 1.4757359 0.7145775 -0.5344042 0.7145775 2.3008589 0.3085384 -0.6002572 0.3465586 2.5876366 11 O -2.2034696 -0.0000000 -0.0000000 -0.0000000 -2.8035830 -0.0380176 -0.0000000 0.0763681 -1.2578005 12 O -2.6535546 0.2598567 0.0329242 0.2598567 -2.3534980 -0.0190088 -0.0661367 0.0381841 -1.2578005 13 O -2.6535546 -0.2598567 0.0329242 -0.2598567 -2.3534980 0.0190088 -0.0661367 -0.0381841 -1.2578005 14 O -2.6535546 -0.2598567 -0.0329242 -0.2598567 -2.3534980 -0.0190088 0.0661367 0.0381841 -1.2578005 15 O -2.2034696 -0.0000000 0.0000000 -0.0000000 -2.8035830 0.0380176 -0.0000000 -0.0763681 -1.2578005 16 O -2.6535546 0.2598567 -0.0329242 0.2598567 -2.3534980 0.0190088 0.0661367 -0.0381841 -1.2578005 17 O -1.5867274 -0.1508255 0.2949233 -0.1508255 -1.7608857 -0.1702740 0.1469783 -0.0848579 -2.6514920 18 O -1.8479648 0.0000000 -0.0000000 -0.0000000 -1.4996482 -0.3405480 -0.0000000 -0.1697159 -2.6514920 19 O -1.5867274 0.1508255 0.2949233 0.1508255 -1.7608857 0.1702740 0.1469783 0.0848579 -2.6514920 20 O -1.5867274 -0.1508255 -0.2949233 -0.1508255 -1.7608857 0.1702740 -0.1469783 0.0848579 -2.6514920 21 O -1.5867274 0.1508255 -0.2949233 0.1508255 -1.7608857 -0.1702740 -0.1469783 -0.0848579 -2.6514920 22 O -1.8479648 0.0000000 0.0000000 -0.0000000 -1.4996482 0.3405480 -0.0000000 0.1697159 -2.6514920 23 O -2.5213877 -0.1772178 0.1547104 -0.0995425 -1.6115076 -0.0017685 0.2805180 0.1084665 -2.0795824 24 O -1.9588184 0.4243421 0.0758237 0.5020174 -2.1740770 -0.1348673 0.2341937 -0.1887024 -2.0795824 25 O -1.7191369 -0.3636372 0.0788867 -0.2859619 -2.4137584 0.1330989 0.0463242 0.2971689 -2.0795824 26 O -1.7191369 -0.3636372 -0.0788867 -0.2859619 -2.4137584 -0.1330989 -0.0463242 -0.2971689 -2.0795824 27 O -1.9588184 0.4243421 -0.0758237 0.5020174 -2.1740770 0.1348673 -0.2341937 0.1887024 -2.0795824 28 O -2.5213877 -0.1772178 -0.1547104 -0.0995425 -1.6115076 0.0017685 -0.2805180 -0.1084665 -2.0795824 29 O -1.9588184 -0.4243421 0.0758237 -0.5020174 -2.1740770 0.1348673 0.2341937 0.1887024 -2.0795824 30 O -2.5213877 0.1772178 -0.1547104 0.0995425 -1.6115076 -0.0017685 -0.2805180 0.1084665 -2.0795824 31 O -1.7191369 0.3636372 0.0788867 0.2859619 -2.4137584 -0.1330989 0.0463242 -0.2971689 -2.0795824 32 O -1.7191369 0.3636372 -0.0788867 0.2859619 -2.4137584 0.1330989 -0.0463242 0.2971689 -2.0795824 33 O -1.9588184 -0.4243421 -0.0758237 -0.5020174 -2.1740770 -0.1348673 -0.2341937 -0.1887024 -2.0795824 34 O -2.5213877 0.1772178 0.1547104 0.0995425 -1.6115076 0.0017685 0.2805180 -0.1084665 -2.0795824 35 O -2.2968522 0.2092421 0.1017609 0.2092421 -2.0552403 -0.0587517 0.1357972 -0.0784025 -1.4935676 36 O -1.9344343 -0.0000000 -0.0000000 -0.0000000 -2.4176582 -0.1175034 -0.0000000 -0.1568051 -1.4935676 37 O -2.2968522 -0.2092421 0.1017609 -0.2092421 -2.0552403 0.0587517 0.1357972 0.0784025 -1.4935676 38 O -2.2968522 -0.2092421 -0.1017609 -0.2092421 -2.0552403 -0.0587517 -0.1357972 -0.0784025 -1.4935676 39 O -1.9344343 -0.0000000 0.0000000 -0.0000000 -2.4176582 0.1175034 -0.0000000 0.1568051 -1.4935676 40 O -2.2968522 0.2092421 -0.1017609 0.2092421 -2.0552403 0.0587517 -0.1357972 0.0784025 -1.4935676 41 Ca 2.4925706 0.2400453 0.1798239 0.2400453 2.7697509 -0.1038214 0.1064203 -0.0614418 2.1729382 42 Ca 2.9083411 -0.0000000 -0.0000000 -0.0000000 2.3539804 -0.2076428 -0.0000000 -0.1228836 2.1729382 43 Ca 2.4925706 -0.2400453 0.1798239 -0.2400453 2.7697509 0.1038214 0.1064203 0.0614418 2.1729382 44 Ca 2.4925706 -0.2400453 -0.1798239 -0.2400453 2.7697509 -0.1038214 -0.1064203 -0.0614418 2.1729382 45 Ca 2.9083411 -0.0000000 0.0000000 -0.0000000 2.3539804 0.2076428 -0.0000000 0.1228836 2.1729382 46 Ca 2.4925706 0.2400453 -0.1798239 0.2400453 2.7697509 0.1038214 -0.1064203 0.0614418 2.1729382 47 La 4.2798429 -0.1531598 0.1757632 -0.1531598 4.1029892 -0.1014769 0.2710017 -0.1564629 4.5068842 48 La 4.0145624 0.0000000 -0.0000000 -0.0000000 4.3682698 -0.2029539 -0.0000000 -0.3129258 4.5068842 49 La 4.2798429 0.1531598 0.1757632 0.1531598 4.1029892 0.1014769 0.2710017 0.1564629 4.5068842 50 La 4.2798429 0.1531598 -0.1757632 0.1531598 4.1029892 -0.1014769 -0.2710017 -0.1564629 4.5068842 51 La 4.0145624 0.0000000 0.0000000 -0.0000000 4.3682698 0.2029539 -0.0000000 0.3129258 4.5068842 52 La 4.2798429 -0.1531598 -0.1757632 -0.1531598 4.1029892 0.1014769 -0.2710017 0.1564629 4.5068842 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 45, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 93, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000002 (yyy) -0.00000002 (yyy) -0.00000002 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:58:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:58:41]------------------------- 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): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.465547098656552 0.000000000000000 0.000000000000000 b -5.232773549328276 9.063429651939101 0.000000000000000 c 0.000000000000000 0.000000000000000 6.340436690000000 Atomic positions (fractional): 1 B 0.00000000000000 0.00000000000000 0.25607657506569 10.811 2 B 0.33333333333333 0.66666666666667 0.90202572260628 10.811 3 B 0.66666666666667 0.33333333333333 0.40202572260628 10.811 4 B 0.00000000000000 0.00000000000000 0.75607657506570 10.811 5 B 0.80208119720716 0.19791880279284 0.95113999727554 10.811 6 B 0.19791880279284 0.39583760558568 0.45113999727554 10.811 7 B 0.60416239441432 0.80208119720716 0.45113999727554 10.811 8 B 0.39583760558568 0.19791880279284 0.95113999727554 10.811 9 B 0.80208119720716 0.60416239441432 0.95113999727554 10.811 10 B 0.19791880279284 0.80208119720716 0.45113999727554 10.811 11 O 0.41028859314883 0.82057718629765 0.90212832878689 15.999 12 O 0.58971140685117 0.41028859314883 0.40212832878689 15.999 13 O 0.17942281370235 0.58971140685117 0.90212832878689 15.999 14 O 0.82057718629765 0.41028859314883 0.40212832878689 15.999 15 O 0.58971140685117 0.17942281370235 0.40212832878689 15.999 16 O 0.41028859314883 0.58971140685117 0.90212832878689 15.999 17 O 0.22659355964684 0.77340644035316 0.25176330185699 15.999 18 O 0.77340644035316 0.54681288070633 0.75176330185699 15.999 19 O 0.45318711929367 0.22659355964684 0.75176330185699 15.999 20 O 0.77340644035316 0.22659355964684 0.75176330185699 15.999 21 O 0.54681288070633 0.77340644035316 0.25176330185699 15.999 22 O 0.22659355964684 0.45318711929367 0.25176330185699 15.999 23 O 0.07086685658832 0.37274193713078 0.55428303748299 15.999 24 O 0.37274193713078 0.30187508054246 0.05428303748299 15.999 25 O 0.69812491945754 0.07086685658832 0.05428303748299 15.999 26 O 0.30187508054246 0.92913314341168 0.55428303748299 15.999 27 O 0.62725806286922 0.69812491945754 0.55428303748299 15.999 28 O 0.92913314341168 0.62725806286922 0.05428303748299 15.999 29 O 0.07086685658832 0.69812491945754 0.55428303748299 15.999 30 O 0.30187508054246 0.37274193713078 0.55428303748299 15.999 31 O 0.62725806286922 0.92913314341168 0.55428303748299 15.999 32 O 0.37274193713078 0.07086685658832 0.05428303748299 15.999 33 O 0.92913314341168 0.30187508054246 0.05428303748299 15.999 34 O 0.69812491945754 0.62725806286922 0.05428303748299 15.999 35 O 0.07617575636277 0.92382424363723 0.26274475010508 15.999 36 O 0.92382424363723 0.84764848727446 0.76274475010508 15.999 37 O 0.15235151272553 0.07617575636277 0.76274475010508 15.999 38 O 0.84764848727446 0.92382424363723 0.26274475010508 15.999 39 O 0.07617575636277 0.15235151272553 0.26274475010508 15.999 40 O 0.92382424363723 0.07617575636277 0.76274475010508 15.999 41 Ca 0.47290150070908 0.52709849929092 0.23819976207633 40.078 42 Ca 0.52709849929092 0.05419699858185 0.73819976207633 40.078 43 Ca 0.94580300141815 0.47290150070908 0.73819976207633 40.078 44 Ca 0.05419699858185 0.52709849929092 0.23819976207633 40.078 45 Ca 0.47290150070908 0.94580300141815 0.23819976207633 40.078 46 Ca 0.52709849929092 0.47290150070908 0.73819976207633 40.078 47 La 0.15651471310570 0.84348528689430 0.91839034237588 138.905 48 La 0.84348528689430 0.68697057378859 0.41839034237588 138.905 49 La 0.31302942621141 0.15651471310570 0.41839034237588 138.905 50 La 0.68697057378859 0.84348528689430 0.91839034237588 138.905 51 La 0.15651471310570 0.31302942621141 0.91839034237588 138.905 52 La 0.84348528689430 0.15651471310570 0.41839034237588 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.465547098656552 0.000000000000000 0.000000000000000 b -5.232773549328276 9.063429651939101 0.000000000000000 c 0.000000000000000 0.000000000000000 12.680873380000000 Atomic positions (fractional): 1 B 0.00000000000000 0.00000000000000 0.12803828753285 10.811 > 1 2 B 0.00000000000000 0.00000000000000 0.62803828753285 10.811 > 1 3 B 0.33333333333333 0.66666666666667 0.45101286130314 10.811 > 3 4 B 0.33333333333333 0.66666666666667 0.95101286130314 10.811 > 3 5 B 0.66666666666667 0.33333333333333 0.20101286130314 10.811 > 5 6 B 0.66666666666667 0.33333333333333 0.70101286130314 10.811 > 5 7 B 0.00000000000000 0.00000000000000 0.37803828753285 10.811 > 7 8 B 0.00000000000000 0.00000000000000 0.87803828753285 10.811 > 7 9 B 0.80208119720716 0.19791880279284 0.47556999863777 10.811 > 9 10 B 0.80208119720716 0.19791880279284 0.97556999863777 10.811 > 9 11 B 0.19791880279284 0.39583760558568 0.22556999863777 10.811 > 11 12 B 0.19791880279284 0.39583760558568 0.72556999863777 10.811 > 11 13 B 0.60416239441432 0.80208119720716 0.22556999863777 10.811 > 13 14 B 0.60416239441432 0.80208119720716 0.72556999863777 10.811 > 13 15 B 0.39583760558568 0.19791880279284 0.47556999863777 10.811 > 15 16 B 0.39583760558568 0.19791880279284 0.97556999863777 10.811 > 15 17 B 0.80208119720716 0.60416239441432 0.47556999863777 10.811 > 17 18 B 0.80208119720716 0.60416239441432 0.97556999863777 10.811 > 17 19 B 0.19791880279284 0.80208119720716 0.22556999863777 10.811 > 19 20 B 0.19791880279284 0.80208119720716 0.72556999863777 10.811 > 19 21 O 0.41028859314883 0.82057718629765 0.45106416439344 15.999 > 21 22 O 0.41028859314883 0.82057718629765 0.95106416439344 15.999 > 21 23 O 0.58971140685117 0.41028859314883 0.20106416439344 15.999 > 23 24 O 0.58971140685117 0.41028859314883 0.70106416439344 15.999 > 23 25 O 0.17942281370235 0.58971140685117 0.45106416439344 15.999 > 25 26 O 0.17942281370235 0.58971140685117 0.95106416439344 15.999 > 25 27 O 0.82057718629765 0.41028859314883 0.20106416439344 15.999 > 27 28 O 0.82057718629765 0.41028859314883 0.70106416439344 15.999 > 27 29 O 0.58971140685117 0.17942281370235 0.20106416439344 15.999 > 29 30 O 0.58971140685117 0.17942281370235 0.70106416439344 15.999 > 29 31 O 0.41028859314883 0.58971140685117 0.45106416439344 15.999 > 31 32 O 0.41028859314883 0.58971140685117 0.95106416439344 15.999 > 31 33 O 0.22659355964684 0.77340644035316 0.12588165092849 15.999 > 33 34 O 0.22659355964684 0.77340644035316 0.62588165092849 15.999 > 33 35 O 0.77340644035316 0.54681288070633 0.37588165092849 15.999 > 35 36 O 0.77340644035316 0.54681288070633 0.87588165092849 15.999 > 35 37 O 0.45318711929367 0.22659355964684 0.37588165092849 15.999 > 37 38 O 0.45318711929367 0.22659355964684 0.87588165092849 15.999 > 37 39 O 0.77340644035316 0.22659355964684 0.37588165092849 15.999 > 39 40 O 0.77340644035316 0.22659355964684 0.87588165092849 15.999 > 39 41 O 0.54681288070633 0.77340644035316 0.12588165092849 15.999 > 41 42 O 0.54681288070633 0.77340644035316 0.62588165092849 15.999 > 41 43 O 0.22659355964684 0.45318711929367 0.12588165092849 15.999 > 43 44 O 0.22659355964684 0.45318711929367 0.62588165092849 15.999 > 43 45 O 0.07086685658832 0.37274193713078 0.27714151874149 15.999 > 45 46 O 0.07086685658832 0.37274193713078 0.77714151874149 15.999 > 45 47 O 0.37274193713078 0.30187508054246 0.02714151874149 15.999 > 47 48 O 0.37274193713078 0.30187508054246 0.52714151874149 15.999 > 47 49 O 0.69812491945754 0.07086685658832 0.02714151874149 15.999 > 49 50 O 0.69812491945754 0.07086685658832 0.52714151874149 15.999 > 49 51 O 0.30187508054246 0.92913314341168 0.27714151874149 15.999 > 51 52 O 0.30187508054246 0.92913314341168 0.77714151874149 15.999 > 51 53 O 0.62725806286922 0.69812491945754 0.27714151874149 15.999 > 53 54 O 0.62725806286922 0.69812491945754 0.77714151874149 15.999 > 53 55 O 0.92913314341168 0.62725806286922 0.02714151874149 15.999 > 55 56 O 0.92913314341168 0.62725806286922 0.52714151874149 15.999 > 55 57 O 0.07086685658832 0.69812491945754 0.27714151874149 15.999 > 57 58 O 0.07086685658832 0.69812491945754 0.77714151874149 15.999 > 57 59 O 0.30187508054246 0.37274193713078 0.27714151874149 15.999 > 59 60 O 0.30187508054246 0.37274193713078 0.77714151874149 15.999 > 59 61 O 0.62725806286922 0.92913314341168 0.27714151874149 15.999 > 61 62 O 0.62725806286922 0.92913314341168 0.77714151874149 15.999 > 61 63 O 0.37274193713078 0.07086685658832 0.02714151874149 15.999 > 63 64 O 0.37274193713078 0.07086685658832 0.52714151874149 15.999 > 63 65 O 0.92913314341168 0.30187508054246 0.02714151874149 15.999 > 65 66 O 0.92913314341168 0.30187508054246 0.52714151874149 15.999 > 65 67 O 0.69812491945754 0.62725806286922 0.02714151874149 15.999 > 67 68 O 0.69812491945754 0.62725806286922 0.52714151874149 15.999 > 67 69 O 0.07617575636277 0.92382424363723 0.13137237505254 15.999 > 69 70 O 0.07617575636277 0.92382424363723 0.63137237505254 15.999 > 69 71 O 0.92382424363723 0.84764848727446 0.38137237505254 15.999 > 71 72 O 0.92382424363723 0.84764848727446 0.88137237505254 15.999 > 71 73 O 0.15235151272553 0.07617575636277 0.38137237505254 15.999 > 73 74 O 0.15235151272553 0.07617575636277 0.88137237505254 15.999 > 73 75 O 0.84764848727446 0.92382424363723 0.13137237505254 15.999 > 75 76 O 0.84764848727446 0.92382424363723 0.63137237505254 15.999 > 75 77 O 0.07617575636277 0.15235151272553 0.13137237505254 15.999 > 77 78 O 0.07617575636277 0.15235151272553 0.63137237505254 15.999 > 77 79 O 0.92382424363723 0.07617575636277 0.38137237505254 15.999 > 79 80 O 0.92382424363723 0.07617575636277 0.88137237505254 15.999 > 79 81 Ca 0.47290150070908 0.52709849929092 0.11909988103817 40.078 > 81 82 Ca 0.47290150070908 0.52709849929092 0.61909988103817 40.078 > 81 83 Ca 0.52709849929092 0.05419699858185 0.36909988103816 40.078 > 83 84 Ca 0.52709849929092 0.05419699858185 0.86909988103816 40.078 > 83 85 Ca 0.94580300141815 0.47290150070908 0.36909988103816 40.078 > 85 86 Ca 0.94580300141815 0.47290150070908 0.86909988103816 40.078 > 85 87 Ca 0.05419699858185 0.52709849929092 0.11909988103817 40.078 > 87 88 Ca 0.05419699858185 0.52709849929092 0.61909988103817 40.078 > 87 89 Ca 0.47290150070908 0.94580300141815 0.11909988103817 40.078 > 89 90 Ca 0.47290150070908 0.94580300141815 0.61909988103817 40.078 > 89 91 Ca 0.52709849929092 0.47290150070908 0.36909988103816 40.078 > 91 92 Ca 0.52709849929092 0.47290150070908 0.86909988103816 40.078 > 91 93 La 0.15651471310570 0.84348528689430 0.45919517118794 138.905 > 93 94 La 0.15651471310570 0.84348528689430 0.95919517118794 138.905 > 93 95 La 0.84348528689430 0.68697057378859 0.20919517118794 138.905 > 95 96 La 0.84348528689430 0.68697057378859 0.70919517118794 138.905 > 95 97 La 0.31302942621141 0.15651471310570 0.20919517118794 138.905 > 97 98 La 0.31302942621141 0.15651471310570 0.70919517118794 138.905 > 97 99 La 0.68697057378859 0.84348528689430 0.45919517118794 138.905 > 99 100 La 0.68697057378859 0.84348528689430 0.95919517118794 138.905 > 99 101 La 0.15651471310570 0.31302942621141 0.45919517118794 138.905 > 101 102 La 0.15651471310570 0.31302942621141 0.95919517118794 138.905 > 101 103 La 0.84348528689430 0.15651471310570 0.20919517118794 138.905 > 103 104 La 0.84348528689430 0.15651471310570 0.70919517118794 138.905 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6990972 -0.0000000 0.0000000 0.0000000 3.6990972 0.0000000 0.0000000 0.0000000 3.5994568 -------------------------- Born effective charges -------------------------- 1 B 2.4415382 -0.0000000 -0.0000000 -0.0000000 2.4415382 0.0000000 -0.0000000 0.0000000 0.3742529 2 B 2.8846623 -0.0000000 -0.0000000 -0.0000000 2.8846623 0.0000000 -0.0000000 0.0000000 0.5094448 3 B 2.8846623 -0.0000000 -0.0000000 -0.0000000 2.8846623 0.0000000 -0.0000000 0.0000000 0.5094448 4 B 2.4415382 -0.0000000 -0.0000000 -0.0000000 2.4415382 0.0000000 -0.0000000 0.0000000 0.3742529 5 B 1.4757359 0.7145775 0.5344042 0.7145775 2.3008589 -0.3085384 0.6002572 -0.3465586 2.5876366 6 B 2.7134204 -0.0000000 -0.0000000 -0.0000000 1.0631744 -0.6170769 -0.0000000 -0.6931173 2.5876366 7 B 1.4757359 -0.7145775 0.5344042 -0.7145775 2.3008589 0.3085384 0.6002572 0.3465586 2.5876366 8 B 1.4757359 -0.7145775 -0.5344042 -0.7145775 2.3008589 -0.3085384 -0.6002572 -0.3465586 2.5876366 9 B 2.7134204 -0.0000000 0.0000000 -0.0000000 1.0631744 0.6170769 -0.0000000 0.6931173 2.5876366 10 B 1.4757359 0.7145775 -0.5344042 0.7145775 2.3008589 0.3085384 -0.6002572 0.3465586 2.5876366 11 O -2.2034696 -0.0000000 -0.0000000 -0.0000000 -2.8035830 -0.0380176 -0.0000000 0.0763681 -1.2578005 12 O -2.6535546 0.2598567 0.0329242 0.2598567 -2.3534980 -0.0190088 -0.0661367 0.0381841 -1.2578005 13 O -2.6535546 -0.2598567 0.0329242 -0.2598567 -2.3534980 0.0190088 -0.0661367 -0.0381841 -1.2578005 14 O -2.6535546 -0.2598567 -0.0329242 -0.2598567 -2.3534980 -0.0190088 0.0661367 0.0381841 -1.2578005 15 O -2.2034696 -0.0000000 0.0000000 -0.0000000 -2.8035830 0.0380176 -0.0000000 -0.0763681 -1.2578005 16 O -2.6535546 0.2598567 -0.0329242 0.2598567 -2.3534980 0.0190088 0.0661367 -0.0381841 -1.2578005 17 O -1.5867274 -0.1508255 0.2949233 -0.1508255 -1.7608857 -0.1702740 0.1469783 -0.0848579 -2.6514920 18 O -1.8479648 0.0000000 -0.0000000 -0.0000000 -1.4996482 -0.3405480 -0.0000000 -0.1697159 -2.6514920 19 O -1.5867274 0.1508255 0.2949233 0.1508255 -1.7608857 0.1702740 0.1469783 0.0848579 -2.6514920 20 O -1.5867274 -0.1508255 -0.2949233 -0.1508255 -1.7608857 0.1702740 -0.1469783 0.0848579 -2.6514920 21 O -1.5867274 0.1508255 -0.2949233 0.1508255 -1.7608857 -0.1702740 -0.1469783 -0.0848579 -2.6514920 22 O -1.8479648 0.0000000 0.0000000 -0.0000000 -1.4996482 0.3405480 -0.0000000 0.1697159 -2.6514920 23 O -2.5213877 -0.1772178 0.1547104 -0.0995425 -1.6115076 -0.0017685 0.2805180 0.1084665 -2.0795824 24 O -1.9588184 0.4243421 0.0758237 0.5020174 -2.1740770 -0.1348673 0.2341937 -0.1887024 -2.0795824 25 O -1.7191369 -0.3636372 0.0788867 -0.2859619 -2.4137584 0.1330989 0.0463242 0.2971689 -2.0795824 26 O -1.7191369 -0.3636372 -0.0788867 -0.2859619 -2.4137584 -0.1330989 -0.0463242 -0.2971689 -2.0795824 27 O -1.9588184 0.4243421 -0.0758237 0.5020174 -2.1740770 0.1348673 -0.2341937 0.1887024 -2.0795824 28 O -2.5213877 -0.1772178 -0.1547104 -0.0995425 -1.6115076 0.0017685 -0.2805180 -0.1084665 -2.0795824 29 O -1.9588184 -0.4243421 0.0758237 -0.5020174 -2.1740770 0.1348673 0.2341937 0.1887024 -2.0795824 30 O -2.5213877 0.1772178 -0.1547104 0.0995425 -1.6115076 -0.0017685 -0.2805180 0.1084665 -2.0795824 31 O -1.7191369 0.3636372 0.0788867 0.2859619 -2.4137584 -0.1330989 0.0463242 -0.2971689 -2.0795824 32 O -1.7191369 0.3636372 -0.0788867 0.2859619 -2.4137584 0.1330989 -0.0463242 0.2971689 -2.0795824 33 O -1.9588184 -0.4243421 -0.0758237 -0.5020174 -2.1740770 -0.1348673 -0.2341937 -0.1887024 -2.0795824 34 O -2.5213877 0.1772178 0.1547104 0.0995425 -1.6115076 0.0017685 0.2805180 -0.1084665 -2.0795824 35 O -2.2968522 0.2092421 0.1017609 0.2092421 -2.0552403 -0.0587517 0.1357972 -0.0784025 -1.4935676 36 O -1.9344343 -0.0000000 -0.0000000 -0.0000000 -2.4176582 -0.1175034 -0.0000000 -0.1568051 -1.4935676 37 O -2.2968522 -0.2092421 0.1017609 -0.2092421 -2.0552403 0.0587517 0.1357972 0.0784025 -1.4935676 38 O -2.2968522 -0.2092421 -0.1017609 -0.2092421 -2.0552403 -0.0587517 -0.1357972 -0.0784025 -1.4935676 39 O -1.9344343 -0.0000000 0.0000000 -0.0000000 -2.4176582 0.1175034 -0.0000000 0.1568051 -1.4935676 40 O -2.2968522 0.2092421 -0.1017609 0.2092421 -2.0552403 0.0587517 -0.1357972 0.0784025 -1.4935676 41 Ca 2.4925706 0.2400453 0.1798239 0.2400453 2.7697509 -0.1038214 0.1064203 -0.0614418 2.1729382 42 Ca 2.9083411 -0.0000000 -0.0000000 -0.0000000 2.3539804 -0.2076428 -0.0000000 -0.1228836 2.1729382 43 Ca 2.4925706 -0.2400453 0.1798239 -0.2400453 2.7697509 0.1038214 0.1064203 0.0614418 2.1729382 44 Ca 2.4925706 -0.2400453 -0.1798239 -0.2400453 2.7697509 -0.1038214 -0.1064203 -0.0614418 2.1729382 45 Ca 2.9083411 -0.0000000 0.0000000 -0.0000000 2.3539804 0.2076428 -0.0000000 0.1228836 2.1729382 46 Ca 2.4925706 0.2400453 -0.1798239 0.2400453 2.7697509 0.1038214 -0.1064203 0.0614418 2.1729382 47 La 4.2798429 -0.1531598 0.1757632 -0.1531598 4.1029892 -0.1014769 0.2710017 -0.1564629 4.5068842 48 La 4.0145624 0.0000000 -0.0000000 -0.0000000 4.3682698 -0.2029539 -0.0000000 -0.3129258 4.5068842 49 La 4.2798429 0.1531598 0.1757632 0.1531598 4.1029892 0.1014769 0.2710017 0.1564629 4.5068842 50 La 4.2798429 0.1531598 -0.1757632 0.1531598 4.1029892 -0.1014769 -0.2710017 -0.1564629 4.5068842 51 La 4.0145624 0.0000000 0.0000000 -0.0000000 4.3682698 0.2029539 -0.0000000 0.3129258 4.5068842 52 La 4.2798429 -0.1531598 -0.1757632 -0.1531598 4.1029892 0.1014769 -0.2710017 0.1564629 4.5068842 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (yyy) -0.00000002 (yyy) -0.00000002 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 8 ] 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: 0.49, Number of G-points: 283, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 35 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 2.652 ( -0.000 0.000 0.000) 0.000 2.652 ( -0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 -0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 2.711 ( 0.000 0.000 -0.000) 0.000 2.829 ( 0.000 0.000 -0.000) 0.000 2.935 ( 0.000 -0.000 -0.000) 0.000 2.935 ( 0.000 0.000 -0.000) 0.000 3.092 ( -0.000 -0.000 0.000) 0.000 3.092 ( -0.000 0.000 -0.000) 0.000 3.277 ( 0.000 0.000 0.000) 0.000 3.784 ( 0.000 -0.000 0.000) 0.000 3.968 ( 0.000 0.000 0.000) 0.000 4.094 ( -0.000 0.000 -0.000) 0.000 4.094 ( 0.000 0.000 0.000) 0.000 4.173 ( 0.000 -0.000 0.000) 0.000 4.194 ( 0.000 -0.000 0.000) 0.000 4.437 ( 0.000 -0.000 0.000) 0.000 4.468 ( 0.000 0.000 0.000) 0.000 4.468 ( 0.000 0.000 -0.000) 0.000 4.620 ( 0.000 -0.000 0.000) 0.000 4.620 ( -0.000 -0.000 0.000) 0.000 4.637 ( -0.000 0.000 -0.000) 0.000 4.637 ( 0.000 0.000 0.000) 0.000 4.693 ( 0.000 -0.000 -0.000) 0.000 4.693 ( 0.000 0.000 -0.000) 0.000 4.735 ( 0.000 0.000 0.000) 0.000 4.782 ( 0.000 -0.000 -0.000) 0.000 5.328 ( 0.000 0.000 0.000) 0.000 5.328 ( 0.000 0.000 0.000) 0.000 5.587 ( 0.000 0.000 0.000) 0.000 5.587 ( 0.000 0.000 0.000) 0.000 5.662 ( 0.000 0.000 0.000) 0.000 5.864 ( 0.000 0.000 0.000) 0.000 5.964 ( -0.000 0.000 -0.000) 0.000 5.964 ( 0.000 0.000 0.000) 0.000 6.006 ( 0.000 -0.000 0.000) 0.000 6.008 ( 0.000 0.000 -0.000) 0.000 6.008 ( -0.000 -0.000 0.000) 0.000 6.131 ( 0.000 0.000 0.000) 0.000 6.271 ( -0.000 0.000 0.000) 0.000 6.271 ( 0.000 -0.000 0.000) 0.000 6.457 ( -0.000 0.000 -0.000) 0.000 6.457 ( 0.000 0.000 0.000) 0.000 6.516 ( 0.000 -0.000 0.000) 0.000 6.592 ( -0.000 0.000 0.000) 0.000 6.592 ( -0.000 0.000 0.000) 0.000 6.882 ( 0.000 0.000 0.000) 0.000 7.142 ( 0.000 0.000 0.000) 0.000 7.142 ( 0.000 0.000 0.000) 0.000 7.261 ( 0.000 0.000 0.000) 0.000 7.261 ( 0.000 0.000 -0.000) 0.000 7.298 ( 0.000 -0.000 -0.000) 0.000 7.298 ( -0.000 0.000 0.000) 0.000 7.374 ( 0.000 0.000 -0.000) 0.000 7.487 ( 0.000 -0.000 0.000) 0.000 7.487 ( -0.000 0.000 0.000) 0.000 7.527 ( -0.000 0.000 -0.000) 0.000 7.527 ( -0.000 0.000 0.000) 0.000 7.554 ( 0.000 0.000 0.000) 0.000 7.699 ( 0.000 0.000 -0.000) 0.000 7.699 ( 0.000 0.000 0.000) 0.000 7.816 ( 0.000 0.000 -0.000) 0.000 8.192 ( 0.000 0.000 0.000) 0.000 8.286 ( 0.000 0.000 0.000) 0.000 8.286 ( -0.000 0.000 0.000) 0.000 8.288 ( 0.000 0.000 -0.000) 0.000 8.288 ( -0.000 0.000 0.000) 0.000 8.291 ( 0.000 0.000 0.000) 0.000 8.537 ( -0.000 0.000 -0.000) 0.000 8.537 ( 0.000 -0.000 0.000) 0.000 8.729 ( 0.000 0.000 0.000) 0.000 8.820 ( 0.000 0.000 -0.000) 0.000 8.820 ( -0.000 -0.000 -0.000) 0.000 8.862 ( 0.000 0.000 0.000) 0.000 8.953 ( 0.000 0.000 0.000) 0.000 9.103 ( 0.000 0.000 -0.000) 0.000 9.372 ( 0.000 -0.000 -0.000) 0.000 9.762 ( -0.000 0.000 0.000) 0.000 9.762 ( 0.000 0.000 -0.000) 0.000 10.003 ( 0.000 0.000 -0.000) 0.000 10.003 ( 0.000 -0.000 0.000) 0.000 10.153 ( 0.000 -0.000 0.000) 0.000 10.413 ( 0.000 0.000 0.000) 0.000 10.413 ( 0.000 -0.000 -0.000) 0.000 10.734 ( 0.000 -0.000 0.000) 0.000 10.734 ( 0.000 -0.000 -0.000) 0.000 10.843 ( 0.000 0.000 0.000) 0.000 11.071 ( -0.000 0.000 -0.000) 0.000 11.071 ( -0.000 0.000 0.000) 0.000 11.356 ( 0.000 -0.000 -0.000) 0.000 11.581 ( 0.000 0.000 -0.000) 0.000 11.581 ( -0.000 -0.000 -0.000) 0.000 16.283 ( -0.000 0.000 -0.000) 0.000 16.283 ( -0.000 0.000 0.000) 0.000 16.519 ( 0.000 0.000 -0.000) 0.000 16.519 ( -0.000 0.000 -0.000) 0.000 16.831 ( 0.000 0.000 -0.000) 0.000 16.831 ( 0.000 -0.000 0.000) 0.000 16.836 ( -0.000 0.000 0.000) 0.000 16.836 ( -0.000 0.000 -0.000) 0.000 17.112 ( 0.000 0.000 0.000) 0.000 17.521 ( 0.000 -0.000 -0.000) 0.000 17.613 ( 0.000 0.000 0.000) 0.000 17.613 ( 0.000 0.000 0.000) 0.000 17.801 ( -0.000 0.000 0.000) 0.000 17.801 ( 0.000 0.000 -0.000) 0.000 18.069 ( 0.000 -0.000 0.000) 0.000 18.428 ( 0.000 0.000 0.000) 0.000 18.440 ( 0.000 -0.000 0.000) 0.000 18.440 ( 0.000 0.000 0.000) 0.000 18.850 ( -0.000 0.000 0.000) 0.000 18.850 ( 0.000 0.000 0.000) 0.000 19.861 ( -0.000 0.000 0.000) 0.000 19.861 ( 0.000 0.000 -0.000) 0.000 19.922 ( -0.000 0.000 0.000) 0.000 19.922 ( -0.000 0.000 0.000) 0.000 20.378 ( 0.000 0.000 0.000) 0.000 20.524 ( 0.000 0.000 0.000) 0.000 20.784 ( 0.000 -0.000 -0.000) 0.000 21.118 ( 0.000 -0.000 0.000) 0.000 21.170 ( 0.000 0.000 0.000) 0.000 21.865 ( 0.000 0.000 0.000) 0.000 26.701 ( 0.000 0.000 0.000) 0.000 26.774 ( 0.000 -0.000 0.000) 0.000 27.127 ( 0.000 -0.000 0.000) 0.000 27.261 ( 0.000 0.000 -0.000) 0.000 27.364 ( 0.000 0.000 0.000) 0.000 27.364 ( -0.000 0.000 -0.000) 0.000 27.440 ( 0.000 0.000 -0.000) 0.000 27.440 ( 0.000 0.000 0.000) 0.000 27.510 ( 0.000 -0.000 -0.000) 0.000 27.770 ( 0.000 -0.000 -0.000) 0.000 35.618 ( -0.000 -0.000 0.000) 0.000 35.618 ( -0.000 -0.000 -0.000) 0.000 35.726 ( -0.000 0.000 -0.000) 0.000 35.726 ( -0.000 0.000 0.000) 0.000 36.307 ( 0.000 0.000 -0.000) 0.000 36.641 ( 0.000 0.000 0.000) 0.000 36.655 ( -0.000 0.000 0.000) 0.000 36.655 ( -0.000 0.000 -0.000) 0.000 37.288 ( 0.000 0.000 -0.000) 0.000 37.288 ( -0.000 0.000 0.000) 0.000 38.235 ( 0.000 -0.000 0.000) 0.000 38.235 ( -0.000 0.000 0.000) 0.000 38.426 ( 0.000 0.000 0.000) 0.000 38.426 ( -0.000 0.000 -0.000) 0.000 38.538 ( 0.000 0.000 0.000) 0.000 38.731 ( 0.000 0.000 0.000) 0.000 38.731 ( 0.000 0.000 0.000) 0.000 38.945 ( -0.000 -0.000 -0.000) 0.000 38.945 ( 0.000 0.000 0.000) 0.000 39.570 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 29.105 16.804 0.000) 33.608 0.643 ( 29.452 17.004 0.000) 34.009 1.167 ( 49.834 28.771 0.000) 57.543 2.471 ( -11.104 -6.411 0.000) 12.822 2.553 ( -5.863 -3.385 0.000) 6.770 2.581 ( -7.038 -4.063 0.000) 8.127 2.601 ( -9.812 -5.665 0.000) 11.330 2.758 ( -6.228 -3.596 0.000) 7.192 2.872 ( -0.980 -0.566 0.000) 1.131 2.958 ( 9.287 5.362 0.000) 10.723 3.031 ( 4.211 2.431 0.000) 4.863 3.205 ( 6.866 3.964 0.000) 7.928 3.248 ( 6.200 3.579 0.000) 7.159 3.328 ( 4.060 2.344 0.000) 4.688 3.793 ( 0.062 0.036 0.000) 0.071 3.963 ( -0.203 -0.117 0.000) 0.235 4.037 ( -3.842 -2.218 0.000) 4.436 4.047 ( -4.346 -2.509 0.000) 5.018 4.141 ( -4.522 -2.611 0.000) 5.222 4.204 ( 2.493 1.439 0.000) 2.879 4.435 ( -0.128 -0.074 0.000) 0.148 4.452 ( -1.634 -0.943 0.000) 1.886 4.513 ( -0.222 -0.128 0.000) 0.257 4.540 ( -1.806 -1.043 0.000) 2.086 4.607 ( -3.232 -1.866 0.000) 3.731 4.648 ( -1.455 -0.840 0.000) 1.680 4.700 ( -1.959 -1.131 0.000) 2.263 4.745 ( 5.785 3.340 0.000) 6.679 4.752 ( 6.277 3.624 0.000) 7.248 4.893 ( 15.923 9.193 0.000) 18.387 4.996 ( 14.349 8.285 0.000) 16.569 5.332 ( 0.366 0.211 0.000) 0.422 5.366 ( 3.551 2.050 0.000) 4.101 5.580 ( 0.154 0.089 0.000) 0.178 5.699 ( 3.242 1.872 0.000) 3.744 5.765 ( -6.782 -3.915 0.000) 7.831 5.898 ( 0.441 0.255 0.000) 0.510 5.957 ( -2.193 -1.266 0.000) 2.533 5.994 ( 2.217 1.280 0.000) 2.560 6.017 ( 3.163 1.826 0.000) 3.653 6.056 ( -5.631 -3.251 0.000) 6.502 6.117 ( 5.072 2.929 0.000) 5.857 6.229 ( -3.161 -1.825 0.000) 3.650 6.250 ( -2.773 -1.601 0.000) 3.202 6.322 ( 0.745 0.430 0.000) 0.861 6.443 ( -0.583 -0.337 0.000) 0.673 6.575 ( -0.903 -0.521 0.000) 1.042 6.585 ( 2.695 1.556 0.000) 3.112 6.602 ( 3.252 1.878 0.000) 3.756 6.848 ( -3.945 -2.277 0.000) 4.555 7.043 ( -7.708 -4.450 0.000) 8.900 7.109 ( -3.387 -1.955 0.000) 3.910 7.134 ( -7.470 -4.313 0.000) 8.626 7.160 ( -7.621 -4.400 0.000) 8.800 7.182 ( -3.280 -1.893 0.000) 3.787 7.274 ( -0.784 -0.452 0.000) 0.905 7.319 ( -1.216 -0.702 0.000) 1.404 7.380 ( -5.788 -3.342 0.000) 6.683 7.439 ( -8.024 -4.632 0.000) 9.265 7.532 ( 1.048 0.605 0.000) 1.210 7.608 ( 1.904 1.100 0.000) 2.199 7.663 ( 9.425 5.442 0.000) 10.884 7.677 ( 7.131 4.117 0.000) 8.235 7.771 ( 5.715 3.299 0.000) 6.599 7.824 ( 0.755 0.436 0.000) 0.871 7.896 ( -2.591 -1.496 0.000) 2.992 8.029 ( -7.630 -4.405 0.000) 8.810 8.221 ( -0.547 -0.316 0.000) 0.631 8.233 ( -1.626 -0.939 0.000) 1.877 8.303 ( -1.523 -0.879 0.000) 1.759 8.328 ( -1.664 -0.960 0.000) 1.921 8.405 ( -4.059 -2.343 0.000) 4.687 8.521 ( -0.580 -0.335 0.000) 0.669 8.598 ( 4.514 2.606 0.000) 5.212 8.791 ( -3.237 -1.869 0.000) 3.738 8.834 ( 5.261 3.038 0.000) 6.075 8.836 ( 1.543 0.891 0.000) 1.782 8.988 ( 2.172 1.254 0.000) 2.508 9.085 ( -1.692 -0.977 0.000) 1.954 9.261 ( -0.763 -0.441 0.000) 0.881 9.529 ( 10.001 5.774 0.000) 11.548 9.701 ( -3.558 -2.054 0.000) 4.108 9.705 ( -2.960 -1.709 0.000) 3.418 10.037 ( 0.776 0.448 0.000) 0.896 10.089 ( 5.893 3.402 0.000) 6.804 10.173 ( 1.809 1.045 0.000) 2.089 10.363 ( -3.522 -2.033 0.000) 4.066 10.402 ( -0.462 -0.267 0.000) 0.534 10.654 ( -6.059 -3.498 0.000) 6.996 10.836 ( -0.548 -0.316 0.000) 0.633 11.088 ( 1.081 0.624 0.000) 1.248 11.131 ( 3.280 1.894 0.000) 3.788 11.338 ( -4.926 -2.844 0.000) 5.689 11.581 ( 2.273 1.312 0.000) 2.625 11.613 ( 4.519 2.609 0.000) 5.219 12.630 ( -5.931 -3.424 0.000) 6.848 16.278 ( -0.300 -0.173 0.000) 0.347 16.298 ( 1.388 0.802 0.000) 1.603 16.521 ( -0.080 -0.046 0.000) 0.092 16.537 ( 0.455 0.263 0.000) 0.526 16.784 ( -4.267 -2.464 0.000) 4.927 16.788 ( -2.312 -1.335 0.000) 2.669 16.853 ( -0.799 -0.461 0.000) 0.922 16.864 ( 1.082 0.625 0.000) 1.249 17.217 ( 7.415 4.281 0.000) 8.562 17.531 ( 0.817 0.472 0.000) 0.944 17.609 ( -0.229 -0.132 0.000) 0.265 17.617 ( 0.406 0.235 0.000) 0.469 17.783 ( -1.625 -0.938 0.000) 1.876 17.784 ( -1.630 -0.941 0.000) 1.882 18.088 ( 1.756 1.014 0.000) 2.027 18.397 ( -2.859 -1.650 0.000) 3.301 18.439 ( 0.190 0.109 0.000) 0.219 18.464 ( 2.255 1.302 0.000) 2.604 18.870 ( 1.625 0.938 0.000) 1.876 18.923 ( -2.430 -1.403 0.000) 2.806 19.865 ( 0.384 0.221 0.000) 0.443 19.918 ( -0.319 -0.184 0.000) 0.368 19.934 ( 1.046 0.604 0.000) 1.208 20.380 ( 0.053 0.031 0.000) 0.061 20.471 ( 0.033 0.019 0.000) 0.038 20.529 ( 0.266 0.154 0.000) 0.307 20.787 ( 0.261 0.151 0.000) 0.301 21.117 ( -0.077 -0.045 0.000) 0.089 21.161 ( -0.750 -0.433 0.000) 0.866 21.865 ( -0.015 -0.009 0.000) 0.018 26.704 ( 0.293 0.169 0.000) 0.338 26.769 ( -0.452 -0.261 0.000) 0.522 27.122 ( -0.418 -0.242 0.000) 0.483 27.267 ( 0.609 0.351 0.000) 0.703 27.368 ( 0.390 0.225 0.000) 0.450 27.380 ( 0.982 0.567 0.000) 1.134 27.432 ( -0.059 -0.034 0.000) 0.068 27.436 ( -0.366 -0.211 0.000) 0.423 27.522 ( 0.929 0.536 0.000) 1.073 27.746 ( -2.177 -1.257 0.000) 2.514 35.632 ( 1.214 0.701 0.000) 1.402 35.656 ( 3.488 2.014 0.000) 4.027 35.733 ( 0.612 0.353 0.000) 0.707 36.185 ( -3.261 -1.883 0.000) 3.765 36.313 ( 0.741 0.428 0.000) 0.855 36.610 ( -2.723 -1.572 0.000) 3.144 36.674 ( 1.610 0.930 0.000) 1.860 37.139 ( -0.528 -0.305 0.000) 0.609 37.291 ( 0.319 0.184 0.000) 0.368 37.329 ( 3.641 2.102 0.000) 4.204 38.164 ( -6.101 -3.522 0.000) 7.044 38.261 ( 1.877 1.084 0.000) 2.167 38.370 ( -3.685 -2.127 0.000) 4.255 38.406 ( -2.154 -1.244 0.000) 2.487 38.589 ( 2.161 1.248 0.000) 2.496 38.705 ( -0.633 -0.365 0.000) 0.731 38.949 ( 0.629 0.363 0.000) 0.726 39.026 ( 5.629 3.250 0.000) 6.500 39.563 ( -0.667 -0.385 0.000) 0.771 40.257 ( -1.749 -1.010 0.000) 2.020 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 27.370 15.802 0.000) 31.604 1.225 ( 24.303 14.031 0.000) 28.062 1.991 ( 24.030 13.874 0.000) 27.748 2.248 ( -8.999 -5.195 0.000) 10.391 2.282 ( -18.516 -10.690 0.000) 21.380 2.397 ( -10.287 -5.939 0.000) 11.879 2.449 ( -3.535 -2.041 0.000) 4.081 2.569 ( -8.303 -4.794 0.000) 9.587 2.853 ( 1.109 0.640 0.000) 1.280 3.214 ( 11.690 6.749 0.000) 13.498 3.240 ( 12.644 7.300 0.000) 14.600 3.340 ( 5.744 3.316 0.000) 6.632 3.382 ( 7.588 4.381 0.000) 8.762 3.402 ( 2.480 1.432 0.000) 2.864 3.750 ( -3.994 -2.306 0.000) 4.612 3.916 ( -8.208 -4.739 0.000) 9.477 3.960 ( -0.063 -0.036 0.000) 0.073 3.993 ( -0.624 -0.360 0.000) 0.720 4.033 ( -4.786 -2.763 0.000) 5.527 4.253 ( 1.730 0.999 0.000) 1.997 4.428 ( -1.186 -0.685 0.000) 1.370 4.438 ( 0.857 0.495 0.000) 0.990 4.491 ( -4.646 -2.682 0.000) 5.364 4.516 ( -1.160 -0.670 0.000) 1.339 4.532 ( 0.225 0.130 0.000) 0.260 4.627 ( -0.649 -0.375 0.000) 0.750 4.663 ( -1.370 -0.791 0.000) 1.582 4.885 ( 5.582 3.223 0.000) 6.445 4.958 ( 13.298 7.678 0.000) 15.356 5.259 ( 15.377 8.878 0.000) 17.755 5.295 ( 10.800 6.235 0.000) 12.470 5.358 ( 3.906 2.255 0.000) 4.510 5.467 ( 5.680 3.279 0.000) 6.559 5.537 ( -5.776 -3.335 0.000) 6.670 5.700 ( 2.286 1.320 0.000) 2.640 5.791 ( 5.254 3.033 0.000) 6.067 5.870 ( -4.754 -2.745 0.000) 5.489 5.877 ( -5.351 -3.090 0.000) 6.179 5.957 ( -0.684 -0.395 0.000) 0.790 6.009 ( -2.680 -1.547 0.000) 3.094 6.049 ( 1.902 1.098 0.000) 2.197 6.160 ( -4.976 -2.873 0.000) 5.746 6.175 ( -1.267 -0.732 0.000) 1.464 6.249 ( 6.540 3.776 0.000) 7.552 6.352 ( 1.908 1.101 0.000) 2.203 6.446 ( -0.307 -0.177 0.000) 0.354 6.558 ( -0.260 -0.150 0.000) 0.300 6.562 ( -4.927 -2.844 0.000) 5.689 6.703 ( 3.184 1.838 0.000) 3.676 6.710 ( -8.103 -4.678 0.000) 9.357 6.871 ( -7.320 -4.226 0.000) 8.452 6.942 ( -7.596 -4.385 0.000) 8.771 7.008 ( -2.934 -1.694 0.000) 3.388 7.058 ( -18.184 -10.498 0.000) 20.997 7.069 ( -3.358 -1.939 0.000) 3.877 7.160 ( -2.132 -1.231 0.000) 2.461 7.267 ( -0.109 -0.063 0.000) 0.126 7.280 ( -5.243 -3.027 0.000) 6.054 7.280 ( -1.783 -1.029 0.000) 2.058 7.550 ( 0.291 0.168 0.000) 0.337 7.605 ( -0.333 -0.192 0.000) 0.385 7.812 ( 4.236 2.446 0.000) 4.892 7.817 ( 4.577 2.643 0.000) 5.285 7.865 ( 2.444 1.411 0.000) 2.822 7.884 ( 3.341 1.929 0.000) 3.857 7.899 ( 5.325 3.075 0.000) 6.149 8.002 ( 1.408 0.813 0.000) 1.626 8.207 ( -3.268 -1.887 0.000) 3.774 8.224 ( -4.566 -2.636 0.000) 5.273 8.225 ( -4.041 -2.333 0.000) 4.666 8.253 ( 2.625 1.516 0.000) 3.032 8.368 ( -0.488 -0.282 0.000) 0.563 8.547 ( 3.175 1.833 0.000) 3.666 8.658 ( 0.825 0.477 0.000) 0.953 8.721 ( -1.886 -1.089 0.000) 2.178 8.876 ( 1.666 0.962 0.000) 1.923 8.969 ( 6.534 3.773 0.000) 7.545 8.994 ( -1.822 -1.052 0.000) 2.104 9.037 ( -2.440 -1.409 0.000) 2.817 9.224 ( -3.563 -2.057 0.000) 4.114 9.598 ( 1.001 0.578 0.000) 1.155 9.693 ( 1.622 0.937 0.000) 1.873 9.797 ( 5.217 3.012 0.000) 6.024 10.020 ( 1.219 0.704 0.000) 1.408 10.170 ( 0.682 0.394 0.000) 0.788 10.249 ( 5.753 3.321 0.000) 6.643 10.296 ( -3.315 -1.914 0.000) 3.828 10.433 ( 3.568 2.060 0.000) 4.120 10.528 ( -4.619 -2.667 0.000) 5.334 10.811 ( -1.864 -1.076 0.000) 2.153 11.081 ( -6.445 -3.721 0.000) 7.442 11.147 ( -1.039 -0.600 0.000) 1.200 11.148 ( -6.277 -3.624 0.000) 7.248 11.671 ( 4.363 2.519 0.000) 5.038 11.799 ( 11.777 6.800 0.000) 13.599 12.456 ( -9.870 -5.698 0.000) 11.397 16.278 ( 0.337 0.195 0.000) 0.390 16.341 ( 2.562 1.479 0.000) 2.958 16.505 ( -1.364 -0.787 0.000) 1.574 16.508 ( -3.185 -1.839 0.000) 3.678 16.730 ( -0.585 -0.338 0.000) 0.676 16.747 ( -1.257 -0.726 0.000) 1.452 16.846 ( -0.061 -0.035 0.000) 0.070 16.882 ( 0.643 0.371 0.000) 0.742 17.374 ( 6.854 3.957 0.000) 7.914 17.540 ( -0.429 -0.248 0.000) 0.496 17.614 ( 0.961 0.555 0.000) 1.109 17.633 ( 1.178 0.680 0.000) 1.361 17.733 ( -3.022 -1.745 0.000) 3.489 17.738 ( -2.383 -1.376 0.000) 2.751 18.139 ( 2.916 1.683 0.000) 3.367 18.323 ( -3.812 -2.201 0.000) 4.402 18.444 ( 0.220 0.127 0.000) 0.254 18.527 ( 3.269 1.888 0.000) 3.775 18.857 ( -3.387 -1.955 0.000) 3.911 18.905 ( 1.371 0.791 0.000) 1.583 19.876 ( 0.612 0.353 0.000) 0.706 19.909 ( -0.545 -0.315 0.000) 0.629 19.959 ( 1.151 0.664 0.000) 1.329 20.376 ( -0.412 -0.238 0.000) 0.476 20.481 ( 0.887 0.512 0.000) 1.024 20.531 ( -0.135 -0.078 0.000) 0.156 20.794 ( 0.289 0.167 0.000) 0.334 21.116 ( 0.055 0.032 0.000) 0.063 21.141 ( -0.997 -0.575 0.000) 1.151 21.865 ( -0.014 -0.008 0.000) 0.017 26.713 ( 0.477 0.275 0.000) 0.550 26.757 ( -0.639 -0.369 0.000) 0.738 27.113 ( -0.354 -0.205 0.000) 0.409 27.284 ( 0.854 0.493 0.000) 0.986 27.376 ( -0.949 -0.548 0.000) 1.096 27.379 ( 0.571 0.329 0.000) 0.659 27.425 ( -0.546 -0.315 0.000) 0.630 27.468 ( 2.899 1.673 0.000) 3.347 27.541 ( 0.748 0.432 0.000) 0.864 27.685 ( -3.350 -1.934 0.000) 3.869 35.661 ( 1.245 0.719 0.000) 1.437 35.746 ( 0.460 0.265 0.000) 0.531 35.756 ( 5.513 3.183 0.000) 6.366 36.090 ( -5.304 -3.062 0.000) 6.125 36.344 ( 2.141 1.236 0.000) 2.472 36.538 ( -3.640 -2.101 0.000) 4.203 36.710 ( 1.469 0.848 0.000) 1.697 37.128 ( -0.441 -0.254 0.000) 0.509 37.299 ( 0.289 0.167 0.000) 0.333 37.426 ( 4.954 2.860 0.000) 5.720 38.011 ( -7.277 -4.202 0.000) 8.403 38.247 ( -2.523 -1.457 0.000) 2.914 38.352 ( -2.258 -1.303 0.000) 2.607 38.381 ( 4.053 2.340 0.000) 4.680 38.589 ( -2.131 -1.230 0.000) 2.461 38.716 ( 1.071 0.618 0.000) 1.236 38.977 ( 1.743 1.006 0.000) 2.013 39.131 ( 3.698 2.135 0.000) 4.271 39.546 ( -0.783 -0.452 0.000) 0.904 40.214 ( -1.859 -1.074 0.000) 2.147 ======================= Grid point 3 (4/35) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 0.000 0.000 0.000) 0.000 1.690 ( -0.000 -0.000 0.000) 0.000 1.864 ( 0.000 0.000 0.000) 0.000 2.124 ( 0.000 0.000 0.000) 0.000 2.240 ( 0.000 0.000 0.000) 0.000 2.247 ( 0.000 0.000 0.000) 0.000 2.410 ( 0.000 0.000 0.000) 0.000 2.480 ( 0.000 0.000 0.000) 0.000 2.881 ( 0.000 0.000 0.000) 0.000 3.357 ( 0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.379 ( 0.000 0.000 0.000) 0.000 3.472 ( 0.000 0.000 0.000) 0.000 3.638 ( -0.000 -0.000 0.000) 0.000 3.681 ( 0.000 0.000 0.000) 0.000 3.699 ( 0.000 0.000 0.000) 0.000 3.961 ( 0.000 0.000 0.000) 0.000 3.974 ( 0.000 0.000 0.000) 0.000 3.982 ( 0.000 0.000 0.000) 0.000 4.273 ( -0.000 -0.000 0.000) 0.000 4.379 ( 0.000 0.000 0.000) 0.000 4.454 ( 0.000 0.000 0.000) 0.000 4.469 ( 0.000 0.000 0.000) 0.000 4.488 ( 0.000 0.000 0.000) 0.000 4.540 ( 0.000 0.000 0.000) 0.000 4.621 ( 0.000 0.000 0.000) 0.000 4.647 ( 0.000 0.000 0.000) 0.000 4.953 ( 0.000 0.000 0.000) 0.000 5.169 ( 0.000 0.000 0.000) 0.000 5.366 ( 0.000 0.000 0.000) 0.000 5.401 ( 0.000 0.000 0.000) 0.000 5.436 ( -0.000 -0.000 0.000) 0.000 5.502 ( 0.000 0.000 0.000) 0.000 5.571 ( 0.000 0.000 0.000) 0.000 5.744 ( 0.000 0.000 0.000) 0.000 5.779 ( 0.000 0.000 0.000) 0.000 5.785 ( 0.000 0.000 0.000) 0.000 5.883 ( 0.000 0.000 0.000) 0.000 5.978 ( 0.000 0.000 0.000) 0.000 5.996 ( 0.000 0.000 0.000) 0.000 6.049 ( 0.000 0.000 0.000) 0.000 6.087 ( 0.000 0.000 0.000) 0.000 6.171 ( 0.000 0.000 0.000) 0.000 6.311 ( 0.000 0.000 0.000) 0.000 6.383 ( 0.000 0.000 0.000) 0.000 6.437 ( 0.000 0.000 0.000) 0.000 6.458 ( 0.000 0.000 0.000) 0.000 6.570 ( 0.000 0.000 0.000) 0.000 6.579 ( -0.000 -0.000 0.000) 0.000 6.713 ( 0.000 0.000 0.000) 0.000 6.762 ( 0.000 0.000 0.000) 0.000 6.859 ( -0.000 -0.000 0.000) 0.000 6.864 ( 0.000 0.000 0.000) 0.000 6.990 ( 0.000 0.000 0.000) 0.000 7.016 ( 0.000 0.000 0.000) 0.000 7.169 ( 0.000 0.000 0.000) 0.000 7.201 ( 0.000 0.000 0.000) 0.000 7.244 ( 0.000 0.000 0.000) 0.000 7.284 ( 0.000 0.000 0.000) 0.000 7.549 ( 0.000 0.000 0.000) 0.000 7.605 ( 0.000 0.000 0.000) 0.000 7.853 ( 0.000 0.000 0.000) 0.000 7.860 ( 0.000 0.000 0.000) 0.000 7.878 ( 0.000 0.000 0.000) 0.000 7.967 ( 0.000 0.000 0.000) 0.000 8.010 ( 0.000 0.000 0.000) 0.000 8.024 ( -0.000 -0.000 0.000) 0.000 8.064 ( 0.000 0.000 0.000) 0.000 8.155 ( 0.000 0.000 0.000) 0.000 8.224 ( 0.000 0.000 0.000) 0.000 8.293 ( 0.000 0.000 0.000) 0.000 8.361 ( 0.000 0.000 0.000) 0.000 8.608 ( 0.000 0.000 0.000) 0.000 8.657 ( 0.000 0.000 0.000) 0.000 8.707 ( 0.000 0.000 0.000) 0.000 8.878 ( 0.000 0.000 0.000) 0.000 8.986 ( 0.000 0.000 0.000) 0.000 8.988 ( -0.000 -0.000 0.000) 0.000 9.093 ( 0.000 0.000 0.000) 0.000 9.127 ( -0.000 -0.000 0.000) 0.000 9.646 ( 0.000 0.000 0.000) 0.000 9.722 ( 0.000 0.000 0.000) 0.000 9.778 ( 0.000 0.000 0.000) 0.000 10.139 ( -0.000 -0.000 0.000) 0.000 10.167 ( 0.000 0.000 0.000) 0.000 10.205 ( 0.000 0.000 0.000) 0.000 10.358 ( 0.000 0.000 0.000) 0.000 10.403 ( -0.000 -0.000 0.000) 0.000 10.566 ( 0.000 0.000 0.000) 0.000 10.782 ( 0.000 0.000 0.000) 0.000 10.896 ( -0.000 -0.000 0.000) 0.000 11.130 ( 0.000 0.000 0.000) 0.000 11.132 ( 0.000 0.000 0.000) 0.000 11.722 ( 0.000 0.000 0.000) 0.000 11.987 ( 0.000 0.000 0.000) 0.000 12.295 ( -0.000 -0.000 0.000) 0.000 16.285 ( 0.000 0.000 0.000) 0.000 16.388 ( 0.000 0.000 0.000) 0.000 16.449 ( 0.000 0.000 0.000) 0.000 16.484 ( 0.000 0.000 0.000) 0.000 16.729 ( 0.000 0.000 0.000) 0.000 16.735 ( 0.000 0.000 0.000) 0.000 16.846 ( 0.000 0.000 0.000) 0.000 16.889 ( 0.000 0.000 0.000) 0.000 17.479 ( -0.000 -0.000 0.000) 0.000 17.509 ( 0.000 0.000 0.000) 0.000 17.638 ( 0.000 0.000 0.000) 0.000 17.656 ( 0.000 0.000 0.000) 0.000 17.683 ( 0.000 0.000 0.000) 0.000 17.701 ( 0.000 0.000 0.000) 0.000 18.188 ( 0.000 0.000 0.000) 0.000 18.264 ( 0.000 0.000 0.000) 0.000 18.447 ( 0.000 0.000 0.000) 0.000 18.572 ( 0.000 0.000 0.000) 0.000 18.811 ( 0.000 0.000 0.000) 0.000 18.920 ( 0.000 0.000 0.000) 0.000 19.886 ( 0.000 0.000 0.000) 0.000 19.900 ( -0.000 -0.000 0.000) 0.000 19.973 ( 0.000 0.000 0.000) 0.000 20.370 ( 0.000 0.000 0.000) 0.000 20.495 ( 0.000 0.000 0.000) 0.000 20.526 ( 0.000 0.000 0.000) 0.000 20.797 ( 0.000 0.000 0.000) 0.000 21.120 ( 0.000 0.000 0.000) 0.000 21.126 ( 0.000 0.000 0.000) 0.000 21.864 ( 0.000 0.000 0.000) 0.000 26.720 ( 0.000 0.000 0.000) 0.000 26.748 ( 0.000 0.000 0.000) 0.000 27.109 ( 0.000 0.000 0.000) 0.000 27.296 ( 0.000 0.000 0.000) 0.000 27.363 ( 0.000 0.000 0.000) 0.000 27.387 ( 0.000 0.000 0.000) 0.000 27.418 ( 0.000 0.000 0.000) 0.000 27.512 ( 0.000 0.000 0.000) 0.000 27.552 ( 0.000 0.000 0.000) 0.000 27.634 ( -0.000 -0.000 0.000) 0.000 35.676 ( 0.000 0.000 0.000) 0.000 35.751 ( 0.000 0.000 0.000) 0.000 35.843 ( 0.000 0.000 0.000) 0.000 36.006 ( 0.000 0.000 0.000) 0.000 36.381 ( 0.000 0.000 0.000) 0.000 36.485 ( 0.000 0.000 0.000) 0.000 36.727 ( 0.000 0.000 0.000) 0.000 37.123 ( 0.000 0.000 0.000) 0.000 37.302 ( 0.000 0.000 0.000) 0.000 37.494 ( 0.000 0.000 0.000) 0.000 37.916 ( 0.000 0.000 0.000) 0.000 38.216 ( 0.000 0.000 0.000) 0.000 38.326 ( 0.000 0.000 0.000) 0.000 38.454 ( 0.000 0.000 0.000) 0.000 38.537 ( 0.000 0.000 0.000) 0.000 38.730 ( 0.000 0.000 0.000) 0.000 39.000 ( 0.000 0.000 0.000) 0.000 39.172 ( 0.000 0.000 0.000) 0.000 39.536 ( 0.000 0.000 0.000) 0.000 40.192 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/35) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 16.104 27.893 0.000) 32.209 1.091 ( 15.694 27.183 0.000) 31.388 1.804 ( 16.981 29.411 0.000) 33.961 2.340 ( -5.097 -8.828 0.000) 10.193 2.386 ( -4.695 -8.131 0.000) 9.389 2.451 ( -6.756 -11.701 0.000) 13.511 2.455 ( -5.473 -9.479 0.000) 10.945 2.602 ( -5.283 -9.151 0.000) 10.567 2.982 ( 2.433 4.214 0.000) 4.866 3.028 ( 4.968 8.604 0.000) 9.935 3.174 ( 7.077 12.257 0.000) 14.153 3.307 ( 3.994 6.917 0.000) 7.987 3.318 ( 2.825 4.893 0.000) 5.650 3.420 ( 2.926 5.067 0.000) 5.851 3.775 ( -1.665 -2.884 0.000) 3.330 3.917 ( -3.172 -5.494 0.000) 6.344 3.989 ( -0.165 -0.286 0.000) 0.330 4.009 ( -1.501 -2.600 0.000) 3.002 4.064 ( -2.942 -5.096 0.000) 5.884 4.239 ( 1.113 1.927 0.000) 2.226 4.424 ( -0.456 -0.790 0.000) 0.912 4.458 ( 0.033 0.057 0.000) 0.066 4.477 ( -0.377 -0.652 0.000) 0.753 4.529 ( -0.230 -0.399 0.000) 0.460 4.574 ( -2.991 -5.181 0.000) 5.982 4.602 ( -1.788 -3.097 0.000) 3.576 4.680 ( 0.377 0.653 0.000) 0.754 4.802 ( 5.299 9.179 0.000) 10.599 4.920 ( 4.174 7.230 0.000) 8.348 5.147 ( 10.372 17.964 0.000) 20.743 5.245 ( 8.851 15.330 0.000) 17.702 5.367 ( 0.740 1.282 0.000) 1.480 5.426 ( 3.295 5.707 0.000) 6.590 5.546 ( -2.530 -4.383 0.000) 5.061 5.679 ( -0.166 -0.288 0.000) 0.332 5.803 ( 2.528 4.378 0.000) 5.055 5.882 ( -0.293 -0.508 0.000) 0.587 5.940 ( -1.984 -3.437 0.000) 3.969 5.954 ( -0.648 -1.123 0.000) 1.297 5.986 ( -1.270 -2.199 0.000) 2.540 6.057 ( -1.151 -1.994 0.000) 2.303 6.162 ( -1.116 -1.933 0.000) 2.232 6.189 ( 0.243 0.420 0.000) 0.485 6.254 ( 1.404 2.432 0.000) 2.808 6.307 ( -0.349 -0.605 0.000) 0.698 6.431 ( -2.643 -4.577 0.000) 5.286 6.488 ( 1.911 3.310 0.000) 3.822 6.667 ( 0.810 1.403 0.000) 1.620 6.699 ( 2.259 3.914 0.000) 4.519 6.760 ( -3.560 -6.167 0.000) 7.121 6.931 ( -3.941 -6.826 0.000) 7.882 6.988 ( -5.906 -10.229 0.000) 11.812 7.043 ( -3.809 -6.598 0.000) 7.618 7.062 ( -7.140 -12.367 0.000) 14.280 7.084 ( -1.298 -2.249 0.000) 2.596 7.212 ( -0.942 -1.632 0.000) 1.885 7.251 ( -4.641 -8.038 0.000) 9.282 7.312 ( -0.471 -0.816 0.000) 0.942 7.350 ( -2.641 -4.574 0.000) 5.282 7.577 ( -4.890 -8.470 0.000) 9.780 7.614 ( 1.579 2.735 0.000) 3.158 7.727 ( 3.667 6.352 0.000) 7.334 7.793 ( 1.014 1.757 0.000) 2.029 7.811 ( 1.849 3.203 0.000) 3.699 7.852 ( 1.783 3.089 0.000) 3.567 7.924 ( 0.944 1.635 0.000) 1.888 7.952 ( 2.816 4.877 0.000) 5.631 8.166 ( -1.904 -3.297 0.000) 3.807 8.223 ( -0.733 -1.270 0.000) 1.466 8.251 ( -2.675 -4.633 0.000) 5.350 8.303 ( 0.588 1.018 0.000) 1.175 8.379 ( -0.888 -1.537 0.000) 1.775 8.572 ( 1.319 2.285 0.000) 2.639 8.641 ( 1.053 1.824 0.000) 2.106 8.758 ( -0.408 -0.707 0.000) 0.817 8.874 ( 1.616 2.799 0.000) 3.232 8.897 ( 1.812 3.139 0.000) 3.625 9.024 ( 1.359 2.354 0.000) 2.718 9.054 ( -1.337 -2.316 0.000) 2.674 9.248 ( -0.691 -1.197 0.000) 1.383 9.599 ( -0.069 -0.119 0.000) 0.137 9.661 ( -0.627 -1.085 0.000) 1.253 9.767 ( 5.817 10.075 0.000) 11.633 9.996 ( -3.348 -5.799 0.000) 6.696 10.181 ( 2.988 5.175 0.000) 5.975 10.216 ( 2.576 4.462 0.000) 5.152 10.356 ( 0.742 1.286 0.000) 1.484 10.375 ( -0.708 -1.226 0.000) 1.415 10.601 ( -1.904 -3.299 0.000) 3.809 10.877 ( 0.396 0.687 0.000) 0.793 10.932 ( -2.229 -3.861 0.000) 4.458 11.174 ( -3.398 -5.886 0.000) 6.796 11.231 ( -5.516 -9.553 0.000) 11.031 11.685 ( 6.231 10.792 0.000) 12.462 11.717 ( 4.479 7.758 0.000) 8.958 12.505 ( -5.695 -9.864 0.000) 11.390 16.292 ( 0.563 0.975 0.000) 1.126 16.306 ( 0.523 0.906 0.000) 1.046 16.520 ( -1.504 -2.606 0.000) 3.009 16.521 ( -0.226 -0.391 0.000) 0.452 16.737 ( -0.873 -1.512 0.000) 1.746 16.754 ( -1.157 -2.005 0.000) 2.315 16.840 ( -0.030 -0.053 0.000) 0.061 16.886 ( 0.596 1.032 0.000) 1.192 17.334 ( 4.207 7.286 0.000) 8.413 17.543 ( 0.400 0.693 0.000) 0.801 17.597 ( -0.544 -0.942 0.000) 1.087 17.638 ( 1.068 1.849 0.000) 2.135 17.730 ( -2.059 -3.566 0.000) 4.117 17.774 ( -0.720 -1.247 0.000) 1.440 18.123 ( 1.588 2.750 0.000) 3.176 18.356 ( -1.874 -3.246 0.000) 3.748 18.418 ( -0.624 -1.080 0.000) 1.247 18.521 ( 2.405 4.165 0.000) 4.809 18.872 ( -2.283 -3.954 0.000) 4.565 18.900 ( 1.112 1.926 0.000) 2.224 19.873 ( 0.368 0.638 0.000) 0.736 19.909 ( -0.342 -0.593 0.000) 0.684 19.953 ( 0.685 1.186 0.000) 1.369 20.393 ( 0.559 0.968 0.000) 1.118 20.467 ( -0.009 -0.016 0.000) 0.019 20.529 ( -0.175 -0.304 0.000) 0.351 20.792 ( 0.180 0.312 0.000) 0.360 21.116 ( -0.044 -0.077 0.000) 0.089 21.147 ( -0.600 -1.040 0.000) 1.201 21.865 ( -0.010 -0.017 0.000) 0.019 26.710 ( 0.280 0.485 0.000) 0.560 26.760 ( -0.394 -0.683 0.000) 0.789 27.114 ( -0.270 -0.468 0.000) 0.541 27.279 ( 0.494 0.856 0.000) 0.989 27.373 ( -0.110 -0.190 0.000) 0.219 27.389 ( 0.021 0.036 0.000) 0.042 27.430 ( 0.383 0.663 0.000) 0.765 27.447 ( 0.822 1.424 0.000) 1.645 27.536 ( 0.459 0.795 0.000) 0.918 27.703 ( -1.899 -3.290 0.000) 3.799 35.669 ( 1.690 2.928 0.000) 3.381 35.711 ( 2.163 3.746 0.000) 4.326 35.750 ( 0.767 1.328 0.000) 1.534 36.113 ( -3.297 -5.710 0.000) 6.593 36.334 ( 1.171 2.028 0.000) 2.341 36.566 ( -1.892 -3.277 0.000) 3.783 36.695 ( 0.782 1.354 0.000) 1.563 37.145 ( 0.321 0.555 0.000) 0.641 37.279 ( -0.409 -0.709 0.000) 0.818 37.400 ( 2.925 5.066 0.000) 5.850 38.027 ( -5.908 -10.233 0.000) 11.816 38.278 ( -0.918 -1.591 0.000) 1.837 38.342 ( 1.182 2.048 0.000) 2.365 38.372 ( -0.999 -1.730 0.000) 1.998 38.596 ( -0.765 -1.326 0.000) 1.531 38.739 ( 1.637 2.836 0.000) 3.274 38.948 ( 0.780 1.350 0.000) 1.559 39.104 ( 1.712 2.965 0.000) 3.424 39.588 ( 1.886 3.267 0.000) 3.772 40.203 ( -2.541 -4.400 0.000) 5.081 ======================= Grid point 9 (6/35) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( 10.770 17.482 0.000) 20.534 1.566 ( 18.580 21.465 0.000) 28.389 2.010 ( -0.254 -9.158 0.000) 9.162 2.096 ( -18.391 -8.681 0.000) 20.337 2.186 ( -6.205 -1.750 0.000) 6.447 2.339 ( 3.576 -10.994 0.000) 11.561 2.374 ( 1.639 0.531 0.000) 1.723 2.454 ( -3.864 -5.080 0.000) 6.383 3.027 ( -7.417 16.724 0.000) 18.295 3.308 ( 14.054 2.252 0.000) 14.233 3.354 ( 3.430 4.707 0.000) 5.824 3.411 ( 3.549 3.189 0.000) 4.771 3.425 ( 1.061 5.974 0.000) 6.067 3.537 ( 7.451 7.378 0.000) 10.486 3.690 ( -2.820 -3.923 0.000) 4.832 3.792 ( -7.038 -6.512 0.000) 9.588 3.963 ( -0.919 -1.336 0.000) 1.621 3.977 ( -1.162 -1.598 0.000) 1.976 3.984 ( -1.742 -1.736 0.000) 2.460 4.263 ( 0.591 0.117 0.000) 0.602 4.385 ( -2.627 -2.430 0.000) 3.579 4.445 ( 0.695 -2.458 0.000) 2.554 4.488 ( 1.201 1.809 0.000) 2.171 4.507 ( 0.880 -3.814 0.000) 3.914 4.531 ( -1.292 2.080 0.000) 2.449 4.565 ( -1.756 0.646 0.000) 1.871 4.685 ( 0.211 -0.102 0.000) 0.235 4.950 ( 2.298 3.256 0.000) 3.985 5.105 ( 9.754 8.449 0.000) 12.904 5.346 ( -0.954 -3.013 0.000) 3.160 5.387 ( 2.265 2.139 0.000) 3.115 5.457 ( 3.437 4.364 0.000) 5.554 5.500 ( -1.078 2.400 0.000) 2.631 5.571 ( 5.820 9.018 0.000) 10.732 5.674 ( 1.227 -3.811 0.000) 4.003 5.823 ( -2.876 1.341 0.000) 3.173 5.862 ( -6.316 -1.633 0.000) 6.524 5.884 ( 1.918 2.454 0.000) 3.114 5.971 ( 0.434 -0.452 0.000) 0.627 5.978 ( 1.485 2.050 0.000) 2.532 6.011 ( 2.496 -3.428 0.000) 4.240 6.104 ( -5.459 -2.554 0.000) 6.027 6.212 ( 3.590 4.925 0.000) 6.095 6.259 ( -0.640 -3.914 0.000) 3.966 6.362 ( 5.179 1.982 0.000) 5.545 6.438 ( 2.549 4.747 0.000) 5.388 6.542 ( -0.597 1.950 0.000) 2.039 6.552 ( -5.952 -8.310 0.000) 10.222 6.649 ( -9.007 1.203 0.000) 9.087 6.753 ( -2.381 0.849 0.000) 2.528 6.787 ( -6.019 -6.966 0.000) 9.207 6.812 ( 0.346 -4.054 0.000) 4.068 6.875 ( -2.457 -3.883 0.000) 4.595 6.940 ( 0.494 -8.621 0.000) 8.635 7.030 ( -3.151 -2.543 0.000) 4.049 7.162 ( -0.411 -1.877 0.000) 1.921 7.216 ( 1.553 2.111 0.000) 2.621 7.258 ( -3.584 0.379 0.000) 3.604 7.290 ( -3.283 0.459 0.000) 3.315 7.468 ( 3.115 -9.363 0.000) 9.868 7.640 ( 7.012 -10.058 0.000) 12.261 7.742 ( -5.690 5.159 0.000) 7.680 7.852 ( 2.004 3.124 0.000) 3.711 7.895 ( 6.301 -3.091 0.000) 7.019 7.944 ( 3.828 4.999 0.000) 6.296 7.972 ( 0.611 2.913 0.000) 2.976 8.014 ( -1.757 3.617 0.000) 4.021 8.106 ( -3.846 -6.138 0.000) 7.243 8.153 ( 0.938 -1.642 0.000) 1.891 8.194 ( -0.994 -2.750 0.000) 2.924 8.345 ( 1.107 4.744 0.000) 4.872 8.390 ( -2.127 3.233 0.000) 3.869 8.600 ( 0.867 1.769 0.000) 1.970 8.646 ( 2.198 -4.432 0.000) 4.947 8.774 ( -2.893 8.753 0.000) 9.219 8.898 ( 0.215 -4.935 0.000) 4.940 8.936 ( 1.063 3.223 0.000) 3.394 9.004 ( -2.006 -1.766 0.000) 2.672 9.090 ( 2.974 5.278 0.000) 6.058 9.194 ( -4.939 -1.192 0.000) 5.081 9.632 ( 2.872 3.285 0.000) 4.363 9.676 ( 2.908 -1.509 0.000) 3.276 9.818 ( -6.938 -2.992 0.000) 7.556 9.975 ( 8.462 -3.501 0.000) 9.157 10.246 ( -0.314 6.229 0.000) 6.237 10.313 ( -5.152 5.128 0.000) 7.269 10.342 ( 3.257 5.319 0.000) 6.237 10.445 ( 3.699 -0.827 0.000) 3.791 10.544 ( -1.546 3.852 0.000) 4.151 10.793 ( -5.724 -2.068 0.000) 6.087 10.963 ( 1.597 -6.727 0.000) 6.914 10.998 ( -1.856 -7.321 0.000) 7.553 11.089 ( 0.057 -8.492 0.000) 8.492 11.806 ( -2.614 11.049 0.000) 11.354 11.944 ( 10.455 7.369 0.000) 12.791 12.293 ( -6.701 -11.584 0.000) 13.383 16.299 ( -0.830 1.889 0.000) 2.064 16.346 ( 3.275 -0.591 0.000) 3.328 16.453 ( -2.139 -3.436 0.000) 4.048 16.506 ( -1.156 0.346 0.000) 1.207 16.724 ( -0.100 -0.476 0.000) 0.486 16.729 ( -0.021 -0.996 0.000) 0.996 16.854 ( 0.365 1.449 0.000) 1.495 16.895 ( -0.252 0.387 0.000) 0.462 17.460 ( 3.945 4.961 0.000) 6.338 17.539 ( -2.342 0.236 0.000) 2.354 17.593 ( 2.407 -1.742 0.000) 2.972 17.641 ( -1.492 -3.600 0.000) 3.897 17.696 ( 0.709 1.969 0.000) 2.093 17.741 ( -2.380 0.007 0.000) 2.380 18.182 ( 2.060 2.901 0.000) 3.558 18.286 ( -3.092 -2.033 0.000) 3.701 18.409 ( 1.376 -2.603 0.000) 2.944 18.599 ( 1.112 5.125 0.000) 5.244 18.795 ( -1.431 -4.574 0.000) 4.793 18.928 ( 0.242 1.297 0.000) 1.320 19.885 ( 0.374 0.568 0.000) 0.681 19.898 ( -0.289 -0.607 0.000) 0.673 19.971 ( 0.441 0.452 0.000) 0.632 20.402 ( -1.551 2.826 0.000) 3.223 20.482 ( 1.805 -0.269 0.000) 1.825 20.515 ( -0.317 -1.747 0.000) 1.775 20.797 ( 0.110 0.139 0.000) 0.177 21.116 ( 0.226 -0.011 0.000) 0.226 21.128 ( -0.519 -0.748 0.000) 0.910 21.864 ( -0.005 -0.007 0.000) 0.009 26.720 ( 0.270 0.570 0.000) 0.631 26.747 ( -0.317 -0.696 0.000) 0.765 27.108 ( -0.078 -0.291 0.000) 0.301 27.294 ( 0.401 0.539 0.000) 0.671 27.365 ( -0.381 -0.295 0.000) 0.482 27.382 ( -0.013 -0.618 0.000) 0.618 27.441 ( -0.974 2.254 0.000) 2.455 27.493 ( 2.574 0.818 0.000) 2.700 27.548 ( 0.355 0.222 0.000) 0.419 27.638 ( -1.909 -2.787 0.000) 3.378 35.712 ( -1.291 4.741 0.000) 4.914 35.768 ( -0.075 1.913 0.000) 1.914 35.801 ( 4.898 1.305 0.000) 5.069 35.995 ( -2.964 -6.817 0.000) 7.433 36.384 ( 1.542 3.091 0.000) 3.454 36.499 ( -2.487 -2.325 0.000) 3.405 36.716 ( 0.845 -0.064 0.000) 0.847 37.151 ( -1.336 2.541 0.000) 2.871 37.272 ( 1.404 -2.717 0.000) 3.059 37.502 ( 2.484 5.530 0.000) 6.063 37.846 ( -1.797 -11.839 0.000) 11.975 38.238 ( -1.361 -0.503 0.000) 1.451 38.340 ( -2.017 1.731 0.000) 2.658 38.432 ( 5.695 1.553 0.000) 5.903 38.535 ( -3.617 -3.482 0.000) 5.020 38.779 ( -1.119 4.384 0.000) 4.525 38.993 ( 1.850 1.563 0.000) 2.422 39.121 ( 1.298 -3.301 0.000) 3.547 39.659 ( -3.184 11.783 0.000) 12.206 40.123 ( 1.363 -8.818 0.000) 8.923 ======================= Grid point 15 (7/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.810 ( -6.040 -10.461 0.000) 12.079 1.810 ( 6.040 10.461 0.000) 12.079 1.872 ( -0.000 -0.000 0.000) 0.000 2.062 ( -5.433 -9.411 0.000) 10.866 2.062 ( 5.433 9.411 0.000) 10.866 2.183 ( -0.000 -0.000 0.000) 0.000 2.388 ( -0.645 -1.118 0.000) 1.291 2.388 ( 0.645 1.118 0.000) 1.291 3.280 ( 0.000 0.000 0.000) 0.000 3.344 ( -2.898 -5.020 0.000) 5.797 3.344 ( 2.898 5.020 0.000) 5.797 3.462 ( -1.029 -1.783 0.000) 2.058 3.462 ( 1.029 1.783 0.000) 2.058 3.668 ( -0.000 -0.000 0.000) 0.000 3.669 ( -1.087 -1.883 0.000) 2.175 3.669 ( 1.087 1.883 0.000) 2.175 3.936 ( -0.000 -0.000 0.000) 0.000 3.963 ( -0.006 -0.010 0.000) 0.012 3.963 ( 0.006 0.010 0.000) 0.012 4.264 ( -0.000 -0.000 0.000) 0.000 4.370 ( -0.899 -1.557 0.000) 1.798 4.370 ( 0.899 1.557 0.000) 1.798 4.469 ( -0.000 -0.000 0.000) 0.000 4.559 ( -0.892 -1.545 0.000) 1.784 4.559 ( 0.892 1.545 0.000) 1.784 4.560 ( 0.000 0.000 0.000) 0.000 4.670 ( -0.000 -0.000 0.000) 0.000 4.978 ( -0.000 -0.000 0.000) 0.000 5.294 ( -0.000 -0.000 0.000) 0.000 5.294 ( -5.326 -9.224 0.000) 10.651 5.294 ( 5.326 9.224 0.000) 10.651 5.497 ( -0.478 -0.828 0.000) 0.957 5.497 ( 0.478 0.828 0.000) 0.957 5.696 ( -0.255 -0.442 0.000) 0.510 5.696 ( 0.255 0.442 0.000) 0.510 5.804 ( 0.000 0.000 0.000) 0.000 5.830 ( -0.000 -0.000 0.000) 0.000 5.912 ( -1.699 -2.943 0.000) 3.398 5.912 ( 1.699 2.943 0.000) 3.398 5.986 ( -0.000 -0.000 0.000) 0.000 6.039 ( -0.000 -0.000 0.000) 0.000 6.142 ( -2.885 -4.997 0.000) 5.770 6.142 ( 2.885 4.997 0.000) 5.770 6.319 ( -0.000 -0.000 0.000) 0.000 6.408 ( -2.008 -3.477 0.000) 4.015 6.408 ( 2.008 3.477 0.000) 4.015 6.534 ( -1.061 -1.838 0.000) 2.122 6.534 ( 1.061 1.838 0.000) 2.122 6.700 ( -0.000 -0.000 0.000) 0.000 6.766 ( -0.000 -0.000 0.000) 0.000 6.768 ( -2.049 -3.550 0.000) 4.099 6.768 ( 2.049 3.550 0.000) 4.099 6.805 ( -0.576 -0.998 0.000) 1.152 6.805 ( 0.576 0.998 0.000) 1.152 6.985 ( -0.000 -0.000 0.000) 0.000 7.140 ( -0.000 -0.000 0.000) 0.000 7.269 ( -1.313 -2.274 0.000) 2.626 7.269 ( 1.313 2.274 0.000) 2.626 7.318 ( -1.884 -3.263 0.000) 3.768 7.318 ( 1.884 3.263 0.000) 3.768 7.502 ( -0.000 -0.000 0.000) 0.000 7.827 ( -1.969 -3.411 0.000) 3.939 7.827 ( 1.969 3.411 0.000) 3.939 7.912 ( -0.000 -0.000 0.000) 0.000 8.011 ( -1.802 -3.122 0.000) 3.605 8.011 ( 1.802 3.122 0.000) 3.605 8.043 ( -1.071 -1.854 0.000) 2.141 8.043 ( 1.071 1.854 0.000) 2.141 8.101 ( -0.000 -0.000 0.000) 0.000 8.184 ( -0.000 -0.000 0.000) 0.000 8.415 ( -1.190 -2.061 0.000) 2.380 8.415 ( 1.190 2.061 0.000) 2.380 8.607 ( -0.279 -0.484 0.000) 0.559 8.607 ( 0.279 0.484 0.000) 0.559 8.833 ( -0.000 -0.000 0.000) 0.000 8.887 ( -0.000 -0.000 0.000) 0.000 8.970 ( -0.041 -0.071 0.000) 0.082 8.970 ( 0.041 0.071 0.000) 0.082 9.164 ( -1.287 -2.228 0.000) 2.573 9.164 ( 1.287 2.228 0.000) 2.573 9.659 ( -0.000 -0.000 0.000) 0.000 9.721 ( -2.891 -5.007 0.000) 5.781 9.721 ( 2.891 5.007 0.000) 5.781 9.934 ( -0.000 -0.000 0.000) 0.000 10.374 ( -2.467 -4.273 0.000) 4.934 10.374 ( 2.467 4.273 0.000) 4.934 10.381 ( -0.000 -0.000 0.000) 0.000 10.403 ( -0.000 -0.000 0.000) 0.000 10.713 ( -6.289 -10.893 0.000) 12.578 10.713 ( 6.289 10.893 0.000) 12.578 10.777 ( -0.000 -0.000 0.000) 0.000 10.980 ( -1.487 -2.575 0.000) 2.973 10.980 ( 1.487 2.575 0.000) 2.973 12.012 ( -1.971 -3.414 0.000) 3.943 12.012 ( 1.971 3.414 0.000) 3.943 12.089 ( 0.000 0.000 0.000) 0.000 16.332 ( -0.537 -0.930 0.000) 1.074 16.332 ( 0.537 0.930 0.000) 1.074 16.410 ( -0.000 -0.000 0.000) 0.000 16.509 ( -0.000 -0.000 0.000) 0.000 16.719 ( -0.063 -0.108 0.000) 0.125 16.719 ( 0.063 0.108 0.000) 0.125 16.886 ( -0.691 -1.197 0.000) 1.382 16.886 ( 0.691 1.197 0.000) 1.382 17.542 ( 0.000 0.000 0.000) 0.000 17.550 ( -1.515 -2.623 0.000) 3.029 17.550 ( 1.515 2.623 0.000) 3.029 17.582 ( 0.000 0.000 0.000) 0.000 17.732 ( -0.586 -1.015 0.000) 1.173 17.732 ( 0.586 1.015 0.000) 1.173 18.239 ( -1.514 -2.622 0.000) 3.028 18.239 ( 1.514 2.622 0.000) 3.028 18.381 ( -0.000 -0.000 0.000) 0.000 18.700 ( -2.759 -4.778 0.000) 5.518 18.700 ( 2.759 4.778 0.000) 5.518 18.941 ( -0.000 -0.000 0.000) 0.000 19.892 ( -0.059 -0.102 0.000) 0.117 19.892 ( 0.059 0.102 0.000) 0.117 19.975 ( -0.000 -0.000 0.000) 0.000 20.462 ( -1.497 -2.593 0.000) 2.994 20.462 ( 1.497 2.593 0.000) 2.994 20.484 ( 0.000 0.000 0.000) 0.000 20.798 ( -0.000 -0.000 0.000) 0.000 21.118 ( -0.143 -0.248 0.000) 0.286 21.118 ( 0.143 0.248 0.000) 0.286 21.864 ( -0.000 -0.000 0.000) 0.000 26.733 ( -0.383 -0.663 0.000) 0.766 26.733 ( 0.383 0.663 0.000) 0.766 27.105 ( -0.000 -0.000 0.000) 0.000 27.300 ( -0.000 -0.000 0.000) 0.000 27.368 ( -0.298 -0.517 0.000) 0.596 27.368 ( 0.298 0.517 0.000) 0.596 27.486 ( -0.921 -1.596 0.000) 1.842 27.486 ( 0.921 1.596 0.000) 1.842 27.550 ( -0.000 -0.000 0.000) 0.000 27.605 ( -0.000 -0.000 0.000) 0.000 35.797 ( -0.000 -0.000 0.000) 0.000 35.800 ( -0.769 -1.332 0.000) 1.538 35.800 ( 0.769 1.332 0.000) 1.538 35.890 ( 0.000 0.000 0.000) 0.000 36.447 ( -1.668 -2.889 0.000) 3.336 36.447 ( 1.668 2.889 0.000) 3.336 36.714 ( -0.000 -0.000 0.000) 0.000 37.211 ( -1.808 -3.132 0.000) 3.616 37.211 ( 1.808 3.132 0.000) 3.616 37.640 ( -4.800 -8.314 0.000) 9.600 37.640 ( 4.800 8.314 0.000) 9.600 38.230 ( -0.000 -0.000 0.000) 0.000 38.401 ( -1.954 -3.384 0.000) 3.907 38.401 ( 1.954 3.384 0.000) 3.907 38.507 ( 0.000 0.000 0.000) 0.000 38.826 ( -0.000 -0.000 0.000) 0.000 39.045 ( -2.004 -3.472 0.000) 4.009 39.045 ( 2.004 3.472 0.000) 4.009 39.908 ( -6.848 -11.861 0.000) 13.696 39.908 ( 6.848 11.861 0.000) 13.696 ======================= Grid point 43 (8/35) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 0.000 0.000 31.938) 31.938 0.644 ( 0.000 0.000 31.938) 31.938 1.260 ( 0.000 0.000 62.080) 62.080 2.561 ( 0.000 -0.000 -7.017) 7.017 2.561 ( 0.000 0.000 -7.017) 7.017 2.702 ( 0.000 0.000 2.127) 2.127 2.702 ( 0.000 0.000 2.127) 2.127 2.766 ( 0.000 -0.000 5.339) 5.339 2.881 ( 0.000 0.000 5.017) 5.017 2.941 ( 0.000 0.000 1.432) 1.432 2.941 ( 0.000 -0.000 1.432) 1.432 3.209 ( 0.000 -0.000 8.822) 8.822 3.209 ( 0.000 0.000 8.822) 8.822 3.317 ( -0.000 -0.000 3.628) 3.628 3.844 ( 0.000 -0.000 5.839) 5.839 3.963 ( 0.000 -0.000 -0.290) 0.290 4.050 ( 0.000 0.000 -4.534) 4.534 4.050 ( -0.000 0.000 -4.534) 4.534 4.125 ( 0.000 0.000 -4.717) 4.717 4.205 ( 0.000 0.000 0.876) 0.876 4.504 ( 0.000 0.000 1.521) 1.521 4.504 ( 0.000 0.000 1.521) 1.521 4.548 ( 0.000 -0.000 -8.835) 8.835 4.548 ( 0.000 0.000 -8.835) 8.835 4.650 ( 0.000 0.000 1.859) 1.859 4.656 ( 0.000 -0.000 5.211) 5.211 4.656 ( -0.000 -0.000 5.211) 5.211 4.688 ( 0.000 0.000 1.842) 1.842 4.688 ( 0.000 -0.000 1.842) 1.842 4.789 ( -0.000 -0.000 0.659) 0.659 5.337 ( 0.000 -0.000 4.295) 4.295 5.450 ( 0.000 0.000 10.011) 10.011 5.450 ( 0.000 -0.000 10.011) 10.011 5.584 ( 0.000 0.000 -0.637) 0.637 5.584 ( 0.000 0.000 -0.637) 0.637 5.614 ( 0.000 0.000 -4.046) 4.046 5.642 ( 0.000 -0.000 -14.686) 14.686 5.930 ( -0.000 0.000 -6.311) 6.311 5.930 ( 0.000 0.000 -6.311) 6.311 5.977 ( 0.000 0.000 0.776) 0.776 5.977 ( -0.000 0.000 0.776) 0.776 6.162 ( -0.000 -0.000 2.452) 2.452 6.185 ( 0.000 -0.000 10.410) 10.410 6.235 ( 0.000 0.000 -2.662) 2.662 6.235 ( 0.000 0.000 -2.662) 2.662 6.516 ( 0.000 0.000 4.727) 4.727 6.516 ( 0.000 0.000 4.727) 4.727 6.614 ( 0.000 0.000 2.048) 2.048 6.614 ( 0.000 0.000 2.048) 2.048 6.794 ( 0.000 0.000 4.171) 4.171 6.877 ( 0.000 0.000 -0.686) 0.686 7.122 ( -0.000 0.000 -1.753) 1.753 7.257 ( 0.000 0.000 -0.520) 0.520 7.257 ( 0.000 0.000 -0.520) 0.520 7.269 ( 0.000 0.000 -4.523) 4.523 7.269 ( -0.000 0.000 -4.523) 4.523 7.350 ( 0.000 0.000 -2.410) 2.410 7.473 ( 0.000 -0.000 1.108) 1.108 7.473 ( 0.000 -0.000 1.108) 1.108 7.475 ( 0.000 0.000 -8.294) 8.294 7.576 ( 0.000 0.000 4.885) 4.885 7.576 ( 0.000 -0.000 4.885) 4.885 7.637 ( 0.000 0.000 -12.098) 12.098 7.770 ( 0.000 0.000 5.424) 5.424 7.770 ( -0.000 -0.000 5.424) 5.424 8.008 ( 0.000 0.000 -9.399) 9.399 8.265 ( 0.000 0.000 -1.776) 1.776 8.265 ( 0.000 0.000 -1.776) 1.776 8.352 ( 0.000 -0.000 5.581) 5.581 8.352 ( 0.000 0.000 5.581) 5.581 8.503 ( -0.000 -0.000 9.668) 9.668 8.544 ( 0.000 0.000 1.137) 1.137 8.544 ( 0.000 0.000 1.137) 1.137 8.715 ( 0.000 -0.000 1.558) 1.558 8.819 ( -0.000 0.000 0.076) 0.076 8.819 ( 0.000 0.000 0.076) 0.076 8.958 ( 0.000 0.000 0.484) 0.484 8.975 ( 0.000 0.000 14.456) 14.456 9.097 ( 0.000 0.000 -0.566) 0.566 9.290 ( 0.000 0.000 -7.156) 7.156 9.769 ( 0.000 -0.000 0.477) 0.477 9.769 ( 0.000 -0.000 0.477) 0.477 9.894 ( 0.000 -0.000 -8.988) 8.988 9.894 ( -0.000 0.000 -8.988) 8.988 10.205 ( 0.000 0.000 5.187) 5.187 10.456 ( 0.000 0.000 2.904) 2.904 10.456 ( 0.000 -0.000 2.904) 2.904 10.747 ( 0.000 0.000 1.173) 1.173 10.747 ( 0.000 -0.000 1.173) 1.173 10.830 ( 0.000 -0.000 -1.371) 1.371 11.058 ( 0.000 -0.000 -5.940) 5.940 11.085 ( 0.000 -0.000 1.455) 1.455 11.085 ( 0.000 -0.000 1.455) 1.455 11.315 ( 0.000 0.000 -4.166) 4.166 11.513 ( 0.000 0.000 -6.569) 6.569 11.513 ( 0.000 0.000 -6.569) 6.569 16.304 ( 0.000 -0.000 2.085) 2.085 16.304 ( 0.000 0.000 2.085) 2.085 16.550 ( -0.000 0.000 3.067) 3.067 16.550 ( -0.000 0.000 3.067) 3.067 16.810 ( 0.000 -0.000 -2.170) 2.170 16.810 ( 0.000 -0.000 -2.170) 2.170 16.847 ( -0.000 0.000 1.129) 1.129 16.847 ( 0.000 -0.000 1.129) 1.129 17.208 ( -0.000 -0.000 0.086) 0.086 17.478 ( 0.000 -0.000 -4.014) 4.014 17.570 ( -0.000 -0.000 -4.108) 4.108 17.570 ( -0.000 -0.000 -4.108) 4.108 17.744 ( 0.000 0.000 -5.572) 5.572 17.744 ( -0.000 0.000 -5.572) 5.572 18.082 ( -0.000 0.000 1.363) 1.363 18.414 ( -0.000 0.000 -1.405) 1.405 18.463 ( 0.000 0.000 2.273) 2.273 18.463 ( -0.000 0.000 2.273) 2.273 18.836 ( 0.000 0.000 -1.423) 1.423 18.836 ( 0.000 0.000 -1.423) 1.423 19.865 ( 0.000 0.000 0.452) 0.452 19.865 ( -0.000 -0.000 0.452) 0.452 19.922 ( -0.000 0.000 0.026) 0.026 19.922 ( 0.000 -0.000 0.026) 0.026 20.351 ( -0.000 -0.000 -2.408) 2.408 20.511 ( 0.000 0.000 -1.999) 1.999 21.150 ( 0.000 0.000 -0.233) 0.233 21.156 ( -0.000 0.000 3.403) 3.403 21.393 ( 0.000 0.000 3.299) 3.299 21.844 ( 0.000 -0.000 -2.088) 2.088 26.704 ( -0.000 0.000 -0.294) 0.294 26.761 ( -0.000 0.000 -1.258) 1.258 27.138 ( -0.000 0.000 1.026) 1.026 27.258 ( -0.000 0.000 -0.379) 0.379 27.369 ( 0.000 -0.000 0.514) 0.514 27.369 ( -0.000 0.000 0.514) 0.514 27.439 ( -0.000 -0.000 -0.071) 0.071 27.439 ( 0.000 -0.000 -0.071) 0.071 27.537 ( 0.000 0.000 1.203) 1.203 27.767 ( 0.000 0.000 -0.364) 0.364 35.617 ( 0.000 0.000 -0.078) 0.078 35.617 ( 0.000 -0.000 -0.078) 0.078 35.701 ( -0.000 0.000 -2.192) 2.192 35.701 ( -0.000 -0.000 -2.192) 2.192 36.319 ( 0.000 0.000 1.224) 1.224 36.627 ( -0.000 0.000 -1.339) 1.339 36.684 ( 0.000 0.000 2.935) 2.935 36.684 ( 0.000 -0.000 2.935) 2.935 37.289 ( -0.000 0.000 0.080) 0.080 37.289 ( 0.000 0.000 0.080) 0.080 38.124 ( -0.000 -0.000 -9.722) 9.722 38.124 ( -0.000 0.000 -9.722) 9.722 38.335 ( 0.000 -0.000 -7.494) 7.494 38.335 ( -0.000 0.000 -7.494) 7.494 38.835 ( -0.000 0.000 8.668) 8.668 38.835 ( 0.000 0.000 8.668) 8.668 39.023 ( 0.000 0.000 6.659) 6.659 39.023 ( 0.000 0.000 6.659) 6.659 39.628 ( 0.000 -0.000 5.640) 5.640 40.500 ( 0.000 0.000 -2.204) 2.204 ======================= Grid point 44 (9/35) ======================= q-point: ( 0.17 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 19.735 11.394 21.488) 31.322 0.951 ( 20.363 11.757 23.576) 33.297 1.629 ( 28.985 16.734 41.072) 52.982 2.442 ( -8.905 -5.141 -3.101) 10.740 2.490 ( -4.883 -2.819 -4.249) 7.060 2.599 ( -6.281 -3.626 2.722) 7.746 2.687 ( -6.720 -3.880 7.033) 10.473 2.814 ( -5.553 -3.206 4.856) 8.043 2.877 ( 0.241 0.139 1.793) 1.815 2.975 ( 9.459 5.461 1.911) 11.089 2.992 ( 6.113 3.530 -2.006) 7.339 3.243 ( 2.421 1.398 3.840) 4.750 3.312 ( 7.526 4.345 6.730) 10.991 3.375 ( 4.179 2.413 3.573) 6.005 3.848 ( -0.342 -0.198 5.460) 5.475 3.969 ( 0.393 0.227 -0.067) 0.459 4.007 ( -4.078 -2.354 -3.529) 5.885 4.025 ( -0.917 -0.530 -0.563) 1.200 4.113 ( -0.556 -0.321 -6.061) 6.095 4.168 ( -2.586 -1.493 1.524) 3.352 4.446 ( -3.540 -2.044 -4.920) 6.397 4.484 ( -1.460 -0.843 1.082) 2.004 4.518 ( -0.077 -0.045 -0.024) 0.092 4.578 ( 1.183 0.683 -0.425) 1.430 4.609 ( -1.553 -0.897 1.380) 2.263 4.620 ( -1.672 -0.965 2.340) 3.034 4.668 ( 1.807 1.043 2.941) 3.606 4.804 ( 6.969 4.024 2.668) 8.478 4.833 ( 9.901 5.716 0.304) 11.437 4.969 ( 13.268 7.660 -1.319) 15.377 5.043 ( -4.823 -2.785 14.886) 15.894 5.418 ( -2.603 -1.503 5.001) 5.835 5.477 ( 2.729 1.575 9.180) 9.705 5.535 ( -1.659 -0.958 -5.017) 5.370 5.650 ( 3.084 1.780 -4.133) 5.455 5.686 ( 0.864 0.499 -2.961) 3.125 5.829 ( 1.983 1.145 -6.218) 6.627 5.930 ( 0.256 0.148 -7.056) 7.063 5.956 ( 0.850 0.490 -7.090) 7.158 5.980 ( -0.700 -0.404 0.475) 0.937 6.053 ( 6.018 3.475 -7.745) 10.405 6.080 ( -3.059 -1.766 0.583) 3.581 6.183 ( -3.132 -1.808 -1.496) 3.913 6.208 ( 1.556 0.899 5.437) 5.727 6.277 ( 1.462 0.844 0.635) 1.804 6.483 ( -2.865 -1.654 3.463) 4.789 6.518 ( 1.237 0.714 0.815) 1.644 6.622 ( 1.202 0.694 3.525) 3.789 6.642 ( 1.283 0.741 1.849) 2.369 6.855 ( -3.363 -1.941 0.441) 3.908 6.870 ( 4.364 2.520 -0.464) 5.060 7.066 ( -3.626 -2.093 -3.316) 5.341 7.130 ( -9.552 -5.515 -1.778) 11.172 7.171 ( -7.984 -4.610 0.107) 9.220 7.233 ( -3.258 -1.881 -1.619) 4.095 7.254 ( -1.660 -0.959 -2.252) 2.958 7.317 ( 2.587 1.494 -0.718) 3.072 7.417 ( -5.623 -3.246 1.354) 6.633 7.473 ( -6.317 -3.647 0.453) 7.308 7.540 ( 0.622 0.359 1.303) 1.488 7.564 ( 3.087 1.783 -3.421) 4.941 7.666 ( 2.877 1.661 -6.788) 7.557 7.693 ( 10.211 5.895 3.138) 12.201 7.806 ( -0.212 -0.123 0.883) 0.917 7.820 ( 3.912 2.258 4.327) 6.255 7.952 ( -3.218 -1.858 -2.988) 4.768 8.170 ( -5.872 -3.390 1.537) 6.952 8.191 ( -7.639 -4.410 2.878) 9.278 8.225 ( -2.704 -1.561 -1.570) 3.494 8.346 ( -1.320 -0.762 4.775) 5.012 8.490 ( -4.636 -2.677 4.769) 7.170 8.530 ( -0.361 -0.209 1.300) 1.365 8.565 ( -1.321 -0.762 13.611) 13.696 8.694 ( -0.763 -0.440 9.475) 9.516 8.795 ( 5.326 3.075 -1.764) 6.398 8.837 ( 1.772 1.023 0.178) 2.053 8.977 ( 0.884 0.510 -0.826) 1.313 9.019 ( -2.456 -1.418 14.481) 14.757 9.080 ( -1.638 -0.946 -0.493) 1.955 9.346 ( -2.263 -1.306 0.743) 2.717 9.504 ( -11.002 -6.352 2.390) 12.927 9.722 ( -1.796 -1.037 1.256) 2.424 9.856 ( -5.689 -3.285 6.494) 9.238 9.962 ( -2.406 -1.389 2.416) 3.681 9.976 ( 5.324 3.074 -8.581) 10.556 10.225 ( 1.867 1.078 5.160) 5.593 10.417 ( -3.400 -1.963 3.386) 5.184 10.457 ( 0.333 0.192 3.150) 3.174 10.684 ( -5.198 -3.001 2.943) 6.685 10.836 ( 0.528 0.305 -0.067) 0.614 11.071 ( -0.741 -0.428 -1.562) 1.781 11.117 ( 1.381 0.797 -1.265) 2.035 11.299 ( -4.755 -2.746 -3.850) 6.706 11.522 ( 2.939 1.697 -5.590) 6.539 11.543 ( 4.560 2.632 -6.962) 8.729 12.057 ( 22.622 13.061 -36.538) 44.915 16.302 ( -0.058 -0.034 2.354) 2.355 16.319 ( 1.396 0.806 2.151) 2.688 16.547 ( -0.516 -0.298 2.592) 2.660 16.566 ( 0.624 0.360 2.809) 2.900 16.773 ( -3.147 -1.817 -1.043) 3.781 16.786 ( -1.574 -0.909 -0.510) 1.888 16.856 ( -0.036 -0.021 0.356) 0.358 16.859 ( 0.708 0.409 -0.139) 0.829 17.211 ( 3.368 1.944 -0.556) 3.928 17.486 ( 0.661 0.382 -4.247) 4.315 17.567 ( -0.426 -0.246 -4.217) 4.245 17.574 ( 0.403 0.232 -4.115) 4.141 17.724 ( -1.706 -0.985 -5.689) 6.020 17.727 ( -1.531 -0.884 -5.468) 5.747 18.100 ( 1.647 0.951 1.243) 2.272 18.390 ( -2.330 -1.345 -0.933) 2.847 18.458 ( -0.159 -0.092 2.017) 2.025 18.487 ( 2.203 1.272 2.225) 3.379 18.853 ( 1.430 0.826 -1.654) 2.337 18.878 ( 0.615 0.355 -3.006) 3.089 19.869 ( 0.360 0.208 0.426) 0.595 19.919 ( -0.297 -0.172 0.050) 0.347 19.935 ( 1.113 0.643 0.072) 1.287 20.072 ( 12.185 7.035 -11.946) 18.457 20.354 ( 0.360 0.208 -2.535) 2.569 20.508 ( -0.340 -0.196 -2.387) 2.419 21.088 ( -5.861 -3.384 5.196) 8.532 21.156 ( 0.088 0.051 3.563) 3.565 21.270 ( -5.183 -2.992 9.840) 11.517 21.844 ( -0.068 -0.039 -2.154) 2.155 26.698 ( -0.151 -0.087 -0.406) 0.442 26.756 ( -0.443 -0.256 -1.247) 1.347 27.132 ( -0.474 -0.274 0.976) 1.119 27.263 ( 0.491 0.283 -0.446) 0.721 27.373 ( 0.348 0.201 0.470) 0.618 27.384 ( 0.875 0.505 0.437) 1.101 27.434 ( 0.136 0.078 0.147) 0.215 27.435 ( -0.330 -0.191 -0.033) 0.383 27.537 ( 0.344 0.199 1.229) 1.292 27.744 ( -2.136 -1.233 -0.316) 2.487 35.631 ( 1.145 0.661 -0.161) 1.332 35.655 ( 3.440 1.986 -0.125) 3.974 35.711 ( 0.748 0.432 -2.068) 2.241 35.970 ( 9.576 5.529 -14.338) 18.106 36.320 ( 0.307 0.177 0.760) 0.838 36.595 ( -2.805 -1.619 -1.442) 3.545 36.706 ( 1.828 1.055 3.198) 3.832 36.832 ( 10.873 6.278 -8.516) 15.171 37.288 ( -0.151 -0.087 -0.088) 0.195 37.333 ( 3.826 2.209 0.314) 4.429 38.070 ( -4.803 -2.773 -8.471) 10.125 38.082 ( -2.999 -1.732 -10.014) 10.596 38.320 ( -1.435 -0.829 -7.205) 7.393 38.392 ( 3.668 2.118 -8.412) 9.419 38.714 ( -5.905 -3.409 12.442) 14.188 38.805 ( -1.541 -0.890 8.457) 8.642 39.045 ( -0.186 -0.107 6.310) 6.313 39.085 ( 4.418 2.551 5.196) 7.282 39.633 ( 0.611 0.353 6.621) 6.658 40.383 ( -6.878 -3.971 4.495) 9.126 ======================= Grid point 45 (10/35) ======================= q-point: ( 0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 19.782 11.421 10.876) 25.299 1.404 ( 22.084 12.750 16.305) 30.268 2.116 ( 7.555 4.362 11.899) 14.755 2.259 ( -7.315 -4.223 0.690) 8.474 2.372 ( -4.656 -2.688 5.149) 7.445 2.438 ( -8.493 -4.904 4.752) 10.898 2.483 ( -7.511 -4.337 6.547) 10.867 2.647 ( -7.757 -4.479 7.177) 11.477 2.913 ( 2.728 1.575 5.935) 6.719 3.201 ( 12.429 7.176 -1.571) 14.437 3.210 ( 10.053 5.804 -0.250) 11.611 3.305 ( 3.208 1.852 -1.492) 3.993 3.439 ( 1.672 0.966 1.513) 2.453 3.470 ( 7.797 4.502 6.402) 11.047 3.803 ( -3.316 -1.915 5.140) 6.409 3.886 ( -7.202 -4.158 -1.018) 8.378 3.979 ( 0.927 0.535 1.834) 2.123 4.048 ( 1.754 1.013 5.312) 5.685 4.074 ( -1.984 -1.145 0.534) 2.352 4.149 ( -0.093 -0.054 -4.970) 4.971 4.417 ( 0.895 0.517 -4.306) 4.428 4.428 ( -3.296 -1.903 0.950) 3.923 4.530 ( 0.049 0.028 0.191) 0.199 4.559 ( -2.323 -1.341 1.222) 2.947 4.582 ( -1.328 -0.767 1.622) 2.233 4.622 ( 1.744 1.007 8.308) 8.548 4.725 ( 2.322 1.341 6.313) 6.858 4.945 ( 5.776 3.335 2.661) 7.181 4.981 ( 8.733 5.042 2.263) 10.335 5.237 ( 15.240 8.799 -1.204) 17.638 5.246 ( 10.215 5.897 -2.685) 12.097 5.381 ( -0.294 -0.170 -2.132) 2.158 5.483 ( -2.628 -1.517 -1.864) 3.562 5.551 ( 3.487 2.013 7.147) 8.203 5.722 ( 3.066 1.770 1.421) 3.815 5.725 ( 2.955 1.706 -5.120) 6.153 5.796 ( -3.141 -1.813 -8.879) 9.591 5.872 ( -4.412 -2.547 -3.713) 6.303 5.896 ( -4.785 -2.763 -2.171) 5.937 5.959 ( -2.190 -1.265 0.392) 2.559 6.051 ( 1.313 0.758 -1.536) 2.159 6.105 ( -2.748 -1.586 -5.975) 6.765 6.120 ( -1.841 -1.063 -2.302) 3.133 6.301 ( 5.869 3.389 2.042) 7.078 6.326 ( 3.409 1.968 -0.961) 4.052 6.417 ( -3.339 -1.928 0.969) 3.975 6.544 ( -0.167 -0.097 -1.377) 1.390 6.640 ( -0.445 -0.257 4.111) 4.143 6.655 ( -0.565 -0.326 -1.305) 1.459 6.735 ( -5.868 -3.388 2.521) 7.230 6.880 ( -5.592 -3.228 0.091) 6.457 6.944 ( -3.898 -2.250 -1.041) 4.620 6.984 ( -3.286 -1.897 -1.926) 4.255 7.059 ( -3.132 -1.808 -1.083) 3.775 7.107 ( -13.195 -7.618 4.157) 15.794 7.193 ( -6.106 -3.525 0.199) 7.054 7.226 ( -1.129 -0.652 -1.514) 1.998 7.321 ( -6.666 -3.849 5.355) 9.377 7.367 ( 2.109 1.218 4.552) 5.162 7.533 ( -0.585 -0.338 -0.214) 0.709 7.637 ( 2.550 1.472 -1.790) 3.446 7.718 ( 2.304 1.330 -7.395) 7.859 7.794 ( 1.768 1.021 -1.871) 2.769 7.865 ( 3.879 2.239 2.631) 5.194 7.915 ( 4.665 2.693 2.662) 6.008 7.948 ( -0.159 -0.092 3.194) 3.200 8.079 ( -1.890 -1.091 1.848) 2.860 8.150 ( 2.610 1.507 2.331) 3.810 8.187 ( -0.401 -0.231 -2.445) 2.488 8.296 ( -2.475 -1.429 3.696) 4.672 8.373 ( -5.145 -2.970 7.474) 9.547 8.522 ( -1.953 -1.127 10.737) 10.971 8.564 ( 3.605 2.081 1.921) 4.584 8.705 ( -0.849 -0.490 7.400) 7.465 8.860 ( -1.505 -0.869 10.688) 10.829 8.887 ( 2.365 1.365 0.989) 2.905 8.956 ( -2.801 -1.617 -3.262) 4.594 8.970 ( 3.681 2.125 3.386) 5.434 9.032 ( -2.704 -1.561 -0.398) 3.147 9.213 ( -4.949 -2.857 -0.410) 5.729 9.530 ( 2.983 1.722 -5.893) 6.826 9.735 ( 2.520 1.455 3.481) 4.537 9.831 ( -2.412 -1.393 -0.578) 2.844 9.985 ( 6.508 3.758 0.346) 7.523 10.071 ( 2.875 1.660 -7.396) 8.107 10.291 ( 4.639 2.678 4.348) 6.899 10.329 ( -4.921 -2.841 1.667) 5.922 10.489 ( 2.760 1.594 1.930) 3.726 10.563 ( -5.137 -2.966 4.719) 7.580 10.835 ( -0.923 -0.533 2.595) 2.805 11.023 ( -7.159 -4.133 -5.233) 9.784 11.110 ( -1.288 -0.744 -3.562) 3.861 11.141 ( -5.140 -2.968 -1.177) 6.051 11.615 ( 4.169 2.407 -5.412) 7.243 11.709 ( 9.898 5.715 -8.876) 14.471 12.215 ( -1.888 -1.090 -21.231) 21.343 16.308 ( 0.637 0.368 2.931) 3.022 16.361 ( 2.436 1.407 2.022) 3.465 16.520 ( -1.908 -1.102 1.456) 2.641 16.538 ( -3.199 -1.847 2.775) 4.620 16.734 ( -0.098 -0.057 0.418) 0.433 16.760 ( -0.673 -0.389 1.210) 1.438 16.849 ( -0.282 -0.163 0.359) 0.484 16.872 ( 0.482 0.278 -0.911) 1.067 17.327 ( 6.178 3.567 -4.165) 8.260 17.492 ( -0.733 -0.423 -4.558) 4.636 17.564 ( 0.736 0.425 -4.805) 4.880 17.590 ( 1.130 0.652 -4.195) 4.394 17.674 ( -2.953 -1.705 -5.644) 6.595 17.685 ( -2.251 -1.300 -5.204) 5.817 18.148 ( 2.717 1.569 0.909) 3.266 18.324 ( -3.495 -2.018 -0.004) 4.036 18.459 ( 0.148 0.085 1.561) 1.570 18.548 ( 3.123 1.803 2.022) 4.134 18.851 ( -2.347 -1.355 -0.672) 2.792 18.884 ( 1.204 0.695 -2.059) 2.485 19.879 ( 0.571 0.330 0.353) 0.748 19.910 ( -0.507 -0.292 0.116) 0.596 19.962 ( 1.210 0.699 0.226) 1.416 20.248 ( 4.216 2.434 -10.751) 11.802 20.376 ( 2.033 1.174 -3.725) 4.403 20.493 ( -1.130 -0.653 -3.532) 3.765 20.974 ( -3.716 -2.146 10.137) 11.008 21.160 ( 0.285 0.164 3.968) 3.981 21.211 ( -1.490 -0.860 6.340) 6.569 21.842 ( -0.068 -0.040 -2.289) 2.290 26.701 ( 0.362 0.209 -0.912) 1.003 26.743 ( -0.636 -0.367 -1.224) 1.428 27.122 ( -0.397 -0.229 0.889) 1.000 27.277 ( 0.665 0.384 -0.738) 1.065 27.381 ( -0.752 -0.434 0.540) 1.023 27.383 ( 0.503 0.290 0.354) 0.680 27.426 ( -0.484 -0.280 0.071) 0.564 27.471 ( 2.887 1.667 0.260) 3.344 27.548 ( 0.552 0.319 0.713) 0.956 27.683 ( -3.308 -1.910 -0.204) 3.826 35.658 ( 1.197 0.691 -0.298) 1.414 35.726 ( 0.600 0.346 -1.792) 1.921 35.753 ( 5.416 3.127 -0.307) 6.261 36.017 ( -2.462 -1.421 -6.530) 7.122 36.340 ( 1.641 0.948 -0.252) 1.912 36.522 ( -3.668 -2.118 -1.542) 4.508 36.747 ( 1.697 0.980 3.699) 4.186 37.013 ( 5.401 3.118 -8.267) 10.356 37.284 ( -0.181 -0.104 -1.064) 1.085 37.435 ( 5.201 3.003 0.829) 6.062 37.943 ( -6.371 -3.678 -6.471) 9.798 38.020 ( -2.519 -1.454 -12.492) 12.826 38.284 ( -1.521 -0.878 -6.175) 6.420 38.450 ( 1.729 0.998 -6.700) 6.991 38.657 ( -0.212 -0.122 11.491) 11.493 38.790 ( -0.047 -0.027 6.843) 6.844 39.018 ( -1.729 -0.998 3.531) 4.057 39.169 ( 2.981 1.721 3.404) 4.841 39.652 ( 0.976 0.563 9.379) 9.446 40.269 ( -3.811 -2.200 3.894) 5.876 ======================= Grid point 46 (11/35) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( 0.000 0.000 5.088) 5.088 1.854 ( 0.000 0.000 15.382) 15.382 1.878 ( -0.000 -0.000 2.404) 2.404 2.168 ( 0.000 0.000 3.156) 3.156 2.311 ( 0.000 0.000 7.800) 7.800 2.400 ( -0.000 -0.000 12.936) 12.936 2.404 ( 0.000 0.000 -0.677) 0.677 2.558 ( 0.000 0.000 7.512) 7.512 2.950 ( 0.000 0.000 6.197) 6.197 3.324 ( 0.000 0.000 -2.154) 2.154 3.345 ( 0.000 0.000 -2.934) 2.934 3.356 ( 0.000 0.000 -1.580) 1.580 3.464 ( 0.000 0.000 -1.319) 1.319 3.662 ( -0.000 -0.000 -1.257) 1.257 3.717 ( 0.000 0.000 7.592) 7.592 3.757 ( 0.000 0.000 6.787) 6.787 3.994 ( 0.000 0.000 3.036) 3.036 4.060 ( 0.000 0.000 6.261) 6.261 4.065 ( 0.000 0.000 7.763) 7.763 4.140 ( 0.000 0.000 -8.729) 8.729 4.383 ( 0.000 0.000 1.030) 1.030 4.456 ( 0.000 0.000 -1.154) 1.154 4.494 ( 0.000 0.000 -3.876) 3.876 4.531 ( 0.000 0.000 2.074) 2.074 4.584 ( 0.000 0.000 3.073) 3.073 4.641 ( 0.000 0.000 9.553) 9.553 4.746 ( 0.000 0.000 10.211) 10.211 5.018 ( 0.000 0.000 2.833) 2.833 5.147 ( 0.000 0.000 -1.888) 1.888 5.302 ( 0.000 0.000 -6.389) 6.389 5.411 ( 0.000 0.000 -0.051) 0.051 5.450 ( 0.000 0.000 2.934) 2.934 5.480 ( 0.000 0.000 -1.837) 1.837 5.575 ( 0.000 0.000 0.002) 0.002 5.711 ( 0.000 0.000 -11.009) 11.009 5.765 ( 0.000 0.000 -4.192) 4.192 5.784 ( 0.000 0.000 -7.434) 7.434 5.830 ( 0.000 0.000 7.028) 7.028 5.835 ( 0.000 0.000 -1.553) 1.553 5.906 ( 0.000 0.000 -2.854) 2.854 6.075 ( 0.000 0.000 -2.170) 2.170 6.079 ( 0.000 0.000 -7.886) 7.886 6.081 ( 0.000 0.000 0.690) 0.690 6.360 ( 0.000 0.000 2.017) 2.017 6.368 ( 0.000 0.000 -1.135) 1.135 6.393 ( 0.000 0.000 -2.899) 2.899 6.503 ( 0.000 0.000 -0.350) 0.350 6.600 ( 0.000 0.000 3.166) 3.166 6.637 ( 0.000 0.000 -3.393) 3.393 6.688 ( 0.000 0.000 6.317) 6.317 6.784 ( 0.000 0.000 3.032) 3.032 6.921 ( 0.000 0.000 3.670) 3.670 6.938 ( 0.000 0.000 5.672) 5.672 6.952 ( 0.000 0.000 -2.855) 2.855 7.016 ( 0.000 0.000 0.003) 0.003 7.152 ( 0.000 0.000 -3.647) 3.647 7.212 ( 0.000 0.000 -1.575) 1.575 7.233 ( 0.000 0.000 5.819) 5.819 7.397 ( 0.000 0.000 8.337) 8.337 7.524 ( 0.000 0.000 -1.851) 1.851 7.660 ( 0.000 0.000 -0.948) 0.948 7.782 ( 0.000 0.000 -1.845) 1.845 7.788 ( -0.000 -0.000 -5.730) 5.730 7.902 ( 0.000 0.000 3.435) 3.435 7.955 ( 0.000 0.000 -1.826) 1.826 7.956 ( 0.000 0.000 -1.294) 1.294 8.054 ( 0.000 0.000 2.971) 2.971 8.194 ( 0.000 0.000 4.335) 4.335 8.217 ( 0.000 0.000 7.501) 7.501 8.268 ( 0.000 0.000 -1.489) 1.489 8.296 ( 0.000 0.000 5.010) 5.010 8.495 ( 0.000 0.000 10.026) 10.026 8.630 ( 0.000 0.000 2.268) 2.268 8.684 ( 0.000 0.000 4.609) 4.609 8.835 ( 0.000 0.000 12.593) 12.593 8.876 ( 0.000 0.000 -1.278) 1.278 8.962 ( 0.000 0.000 -0.712) 0.712 8.975 ( -0.000 -0.000 -1.243) 1.243 9.082 ( 0.000 0.000 -0.581) 0.581 9.106 ( -0.000 -0.000 -0.732) 0.732 9.582 ( 0.000 0.000 -5.681) 5.681 9.766 ( 0.000 0.000 -1.822) 1.822 9.774 ( 0.000 0.000 4.393) 4.393 10.096 ( 0.000 0.000 -5.608) 5.608 10.144 ( 0.000 0.000 0.557) 0.557 10.217 ( 0.000 0.000 0.061) 0.061 10.388 ( 0.000 0.000 3.006) 3.006 10.450 ( -0.000 -0.000 3.486) 3.486 10.584 ( 0.000 0.000 1.627) 1.627 10.816 ( 0.000 0.000 3.836) 3.836 10.859 ( 0.000 0.000 -3.469) 3.469 11.094 ( 0.000 0.000 -3.644) 3.644 11.112 ( 0.000 0.000 -1.702) 1.702 11.663 ( 0.000 0.000 -5.727) 5.727 11.856 ( 0.000 0.000 -12.527) 12.527 12.149 ( -0.000 -0.000 -13.792) 13.792 16.319 ( 0.000 0.000 3.371) 3.371 16.402 ( 0.000 0.000 1.439) 1.439 16.483 ( 0.000 0.000 3.218) 3.218 16.492 ( 0.000 0.000 0.784) 0.784 16.739 ( 0.000 0.000 1.000) 1.000 16.754 ( 0.000 0.000 1.897) 1.897 16.847 ( 0.000 0.000 0.047) 0.047 16.877 ( 0.000 0.000 -1.163) 1.163 17.440 ( -0.000 -0.000 -6.469) 6.469 17.441 ( 0.000 0.000 -3.583) 3.583 17.594 ( 0.000 0.000 -4.376) 4.376 17.613 ( 0.000 0.000 -4.229) 4.229 17.620 ( -0.000 -0.000 -6.028) 6.028 17.649 ( 0.000 0.000 -5.084) 5.084 18.193 ( 0.000 0.000 0.499) 0.499 18.271 ( 0.000 0.000 0.558) 0.558 18.461 ( 0.000 0.000 1.463) 1.463 18.590 ( 0.000 0.000 1.769) 1.769 18.816 ( 0.000 0.000 0.344) 0.344 18.898 ( 0.000 0.000 -2.243) 2.243 19.889 ( 0.000 0.000 0.285) 0.285 19.902 ( -0.000 -0.000 0.181) 0.181 19.976 ( 0.000 0.000 0.299) 0.299 20.283 ( 0.000 0.000 -7.658) 7.658 20.416 ( 0.000 0.000 -4.616) 4.616 20.470 ( 0.000 0.000 -4.793) 4.793 20.936 ( 0.000 0.000 10.029) 10.029 21.165 ( 0.000 0.000 4.254) 4.254 21.194 ( 0.000 0.000 5.588) 5.588 21.841 ( 0.000 0.000 -2.358) 2.358 26.707 ( 0.000 0.000 -1.068) 1.068 26.734 ( 0.000 0.000 -1.208) 1.208 27.118 ( 0.000 0.000 0.853) 0.853 27.285 ( 0.000 0.000 -0.993) 0.993 27.371 ( 0.000 0.000 0.797) 0.797 27.390 ( 0.000 0.000 0.256) 0.256 27.419 ( 0.000 0.000 0.164) 0.164 27.515 ( 0.000 0.000 0.214) 0.214 27.558 ( 0.000 0.000 0.544) 0.544 27.632 ( 0.000 0.000 -0.151) 0.151 35.672 ( 0.000 0.000 -0.342) 0.342 35.733 ( 0.000 0.000 -1.656) 1.656 35.841 ( 0.000 0.000 -0.274) 0.274 35.957 ( 0.000 0.000 -4.335) 4.335 36.370 ( 0.000 0.000 -0.910) 0.910 36.470 ( 0.000 0.000 -1.444) 1.444 36.767 ( 0.000 0.000 3.949) 3.949 37.068 ( 0.000 0.000 -4.781) 4.781 37.281 ( 0.000 0.000 -2.045) 2.045 37.506 ( 0.000 0.000 1.365) 1.365 37.857 ( 0.000 0.000 -5.887) 5.887 37.991 ( 0.000 0.000 -13.716) 13.716 38.267 ( 0.000 0.000 -5.673) 5.673 38.469 ( 0.000 0.000 -6.979) 6.979 38.661 ( 0.000 0.000 13.045) 13.045 38.792 ( 0.000 0.000 5.956) 5.956 38.996 ( 0.000 0.000 0.537) 0.537 39.202 ( 0.000 0.000 2.717) 2.717 39.664 ( 0.000 0.000 11.085) 11.085 40.227 ( 0.000 0.000 2.835) 2.835 ======================= Grid point 51 (12/35) ======================= q-point: ( 0.17 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 12.735 22.058 13.296) 28.732 1.274 ( 12.362 21.412 18.021) 30.595 2.019 ( 9.285 16.082 19.807) 27.151 2.353 ( -3.879 -6.719 0.673) 7.788 2.356 ( -2.634 -4.563 -1.088) 5.380 2.504 ( -4.170 -7.223 4.803) 9.625 2.563 ( -6.273 -10.865 9.576) 15.783 2.644 ( -5.405 -9.362 4.660) 11.772 3.025 ( 3.745 6.487 -0.132) 7.492 3.028 ( 5.263 9.116 4.768) 11.556 3.159 ( 6.711 11.623 -0.082) 13.422 3.290 ( 1.766 3.058 -0.652) 3.591 3.385 ( 2.852 4.940 5.314) 7.796 3.466 ( 2.845 4.927 2.866) 6.370 3.821 ( -1.962 -3.398 4.427) 5.916 3.913 ( -2.844 -4.926 -0.574) 5.717 3.984 ( -0.723 -1.253 -0.392) 1.499 4.032 ( 1.212 2.100 4.097) 4.760 4.118 ( -1.548 -2.682 3.716) 4.837 4.134 ( 1.001 1.734 -7.569) 7.829 4.420 ( -0.588 -1.018 -4.894) 5.033 4.466 ( -1.180 -2.044 1.629) 2.868 4.485 ( -0.286 -0.496 0.522) 0.775 4.569 ( -1.615 -2.798 0.974) 3.375 4.603 ( 0.632 1.095 3.030) 3.283 4.619 ( -0.087 -0.151 3.265) 3.270 4.701 ( 0.695 1.204 5.207) 5.389 4.848 ( 3.089 5.351 3.710) 7.207 5.027 ( 2.620 4.537 8.114) 9.659 5.077 ( 8.988 15.568 -5.354) 18.757 5.225 ( 8.873 15.369 -0.740) 17.762 5.391 ( -1.816 -3.146 -2.736) 4.548 5.506 ( -1.009 -1.747 -0.282) 2.037 5.515 ( 2.523 4.369 7.498) 9.037 5.702 ( 2.455 4.253 -0.105) 4.912 5.735 ( 1.859 3.219 -2.655) 4.568 5.801 ( -1.394 -2.414 -7.594) 8.090 5.917 ( -1.315 -2.278 -5.083) 5.723 5.927 ( -3.713 -6.430 -1.195) 7.521 5.947 ( -0.835 -1.447 -6.151) 6.374 6.037 ( -0.549 -0.951 0.948) 1.451 6.096 ( -1.470 -2.546 -2.253) 3.704 6.194 ( 2.135 3.697 -8.008) 9.075 6.233 ( 0.442 0.765 2.868) 3.001 6.298 ( 1.516 2.625 3.658) 4.751 6.443 ( -1.637 -2.836 0.616) 3.332 6.517 ( 0.782 1.355 2.496) 2.946 6.616 ( -0.178 -0.308 -1.244) 1.294 6.717 ( 1.694 2.933 1.782) 3.827 6.773 ( -3.101 -5.372 0.475) 6.221 6.897 ( -0.614 -1.064 -0.864) 1.502 6.976 ( -6.354 -11.006 -1.634) 12.813 7.017 ( -1.720 -2.979 -2.230) 4.099 7.060 ( -5.170 -8.954 0.147) 10.340 7.100 ( -2.743 -4.752 1.011) 5.579 7.259 ( -1.898 -3.288 1.370) 4.036 7.283 ( -1.528 -2.646 -1.537) 3.420 7.326 ( -3.817 -6.612 4.930) 9.088 7.424 ( -0.265 -0.458 4.929) 4.957 7.541 ( -2.636 -4.566 -4.142) 6.704 7.609 ( 0.376 0.651 -0.741) 1.055 7.717 ( 2.812 4.871 -1.778) 5.899 7.762 ( 0.669 1.159 -1.950) 2.366 7.788 ( 1.068 1.850 -1.429) 2.571 7.895 ( 2.757 4.776 3.123) 6.337 7.968 ( 1.595 2.763 2.312) 3.939 8.093 ( -1.699 -2.943 6.253) 7.117 8.112 ( -1.572 -2.723 -0.911) 3.273 8.207 ( -1.198 -2.076 -0.509) 2.450 8.258 ( -1.549 -2.683 4.553) 5.507 8.448 ( -1.301 -2.253 7.085) 7.548 8.478 ( -0.884 -1.532 6.051) 6.304 8.619 ( 0.246 0.426 8.022) 8.037 8.682 ( 0.955 1.655 3.891) 4.335 8.855 ( 1.272 2.202 -2.275) 3.412 8.912 ( 3.120 5.405 2.891) 6.878 8.923 ( -3.882 -6.723 14.245) 16.223 8.993 ( 0.675 1.168 -2.608) 2.936 9.059 ( -0.956 -1.657 1.579) 2.480 9.250 ( -2.481 -4.297 0.888) 5.041 9.520 ( 2.044 3.540 -6.427) 7.616 9.689 ( -0.225 -0.389 1.730) 1.787 9.872 ( 1.977 3.424 7.884) 8.819 9.916 ( -1.876 -3.250 -6.134) 7.191 10.065 ( 3.306 5.727 -7.489) 9.991 10.266 ( 2.100 3.637 4.657) 6.271 10.379 ( -0.366 -0.634 1.000) 1.239 10.464 ( -0.243 -0.420 5.232) 5.254 10.631 ( -1.833 -3.175 3.068) 4.781 10.877 ( 0.442 0.765 0.001) 0.884 10.923 ( -2.531 -4.384 -0.613) 5.099 11.128 ( -3.401 -5.890 -4.375) 8.087 11.200 ( -4.996 -8.653 -2.985) 10.428 11.623 ( 5.618 9.732 -6.011) 12.744 11.645 ( 4.158 7.202 -7.015) 10.879 12.209 ( 0.464 0.803 -24.955) 24.972 16.314 ( 0.609 1.054 2.270) 2.575 16.333 ( 0.624 1.081 2.643) 2.923 16.540 ( -0.474 -0.822 1.879) 2.105 16.550 ( -1.511 -2.618 2.744) 4.082 16.740 ( -0.541 -0.937 0.231) 1.106 16.759 ( -0.879 -1.522 0.455) 1.816 16.846 ( -0.127 -0.220 0.532) 0.590 16.878 ( 0.518 0.898 -0.700) 1.251 17.291 ( 3.529 6.113 -3.556) 7.904 17.497 ( 0.381 0.660 -4.440) 4.505 17.550 ( -0.761 -1.319 -4.502) 4.753 17.593 ( 0.982 1.700 -4.330) 4.754 17.674 ( -2.045 -3.542 -5.369) 6.750 17.715 ( -0.680 -1.177 -5.676) 5.837 18.133 ( 1.490 2.581 1.020) 3.150 18.351 ( -1.721 -2.981 -0.591) 3.492 18.441 ( -0.607 -1.051 2.226) 2.535 18.541 ( 2.329 4.033 1.934) 5.043 18.858 ( -1.495 -2.589 -1.241) 3.237 18.880 ( 0.997 1.728 -1.959) 2.796 19.877 ( 0.336 0.583 0.360) 0.763 19.910 ( -0.324 -0.562 0.085) 0.654 19.955 ( 0.732 1.268 0.206) 1.478 20.225 ( 4.267 7.390 -12.516) 15.148 20.362 ( 0.443 0.767 -2.741) 2.881 20.498 ( -0.590 -1.021 -3.115) 3.331 20.999 ( -2.766 -4.791 9.801) 11.254 21.158 ( 0.121 0.209 3.879) 3.887 21.220 ( -1.139 -1.973 6.923) 7.288 21.842 ( -0.048 -0.083 -2.258) 2.260 26.699 ( 0.178 0.308 -0.812) 0.887 26.747 ( -0.389 -0.673 -1.228) 1.453 27.124 ( -0.300 -0.520 0.915) 1.094 27.273 ( 0.399 0.691 -0.641) 1.024 27.375 ( -0.081 -0.140 0.311) 0.350 27.394 ( -0.015 -0.026 0.427) 0.428 27.433 ( 0.416 0.721 0.300) 0.885 27.449 ( 0.893 1.547 0.122) 1.790 27.545 ( 0.293 0.507 0.816) 1.004 27.701 ( -1.867 -3.234 -0.231) 3.742 35.666 ( 1.601 2.773 -0.334) 3.219 35.707 ( 2.040 3.533 -0.399) 4.099 35.731 ( 0.939 1.626 -1.701) 2.534 36.020 ( -0.765 -1.325 -8.078) 8.222 36.333 ( 0.838 1.451 -0.000) 1.675 36.547 ( -1.995 -3.456 -1.779) 4.369 36.732 ( 0.962 1.666 3.687) 4.159 36.983 ( 4.531 7.847 -9.827) 13.367 37.277 ( -0.598 -1.036 -0.384) 1.256 37.407 ( 3.061 5.302 0.634) 6.155 37.953 ( -5.050 -8.747 -6.686) 12.113 38.054 ( -0.958 -1.660 -11.563) 11.720 38.303 ( -0.426 -0.738 -6.337) 6.394 38.428 ( 0.457 0.792 -6.801) 6.862 38.659 ( -0.317 -0.549 11.337) 11.355 38.811 ( 0.627 1.086 6.570) 6.688 39.032 ( -0.800 -1.386 6.695) 6.884 39.126 ( 0.690 1.194 2.212) 2.607 39.673 ( 2.421 4.193 7.728) 9.119 40.280 ( -3.700 -6.409 4.884) 8.867 ======================= Grid point 52 (13/35) ======================= q-point: ( 0.33 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( 7.861 14.171 5.921) 17.253 1.691 ( 16.555 16.482 10.164) 25.476 2.032 ( -7.948 -8.347 6.083) 13.032 2.228 ( -7.424 -0.204 4.722) 8.801 2.281 ( -7.255 -6.179 12.354) 15.602 2.378 ( 1.877 -1.643 2.162) 3.301 2.440 ( 1.215 -5.092 7.242) 8.936 2.495 ( -2.014 -8.860 5.956) 10.865 3.066 ( -5.414 12.518 2.573) 13.879 3.298 ( 9.059 3.350 0.197) 9.660 3.330 ( 2.830 4.955 -1.817) 5.988 3.369 ( 4.021 4.752 -2.862) 6.851 3.440 ( -0.608 0.774 -0.016) 0.984 3.587 ( 7.798 6.506 4.701) 11.191 3.743 ( -2.781 -3.850 5.074) 6.950 3.802 ( -5.612 -4.092 1.994) 7.226 3.993 ( 2.218 1.143 4.439) 5.092 4.050 ( -2.080 -0.246 6.212) 6.555 4.080 ( -0.083 0.046 6.708) 6.708 4.158 ( -0.500 1.227 -7.036) 7.159 4.387 ( -1.717 -1.441 0.621) 2.325 4.461 ( 1.581 1.122 -3.046) 3.611 4.471 ( 1.610 -4.161 0.651) 4.509 4.527 ( -3.583 0.461 -0.473) 3.644 4.599 ( -0.271 0.711 4.773) 4.834 4.626 ( 0.904 -0.803 6.414) 6.527 4.713 ( 1.803 -2.034 8.421) 8.849 5.027 ( 6.043 7.237 1.795) 9.598 5.109 ( 3.128 5.325 2.193) 6.553 5.281 ( 1.496 -2.049 -6.382) 6.868 5.336 ( 2.577 -1.248 -4.617) 5.433 5.455 ( 4.363 6.636 0.565) 7.962 5.505 ( -0.284 2.345 1.368) 2.730 5.611 ( 0.730 6.297 3.404) 7.196 5.729 ( -1.010 -1.177 -0.450) 1.615 5.779 ( 0.906 -0.420 -6.682) 6.756 5.789 ( 0.193 1.510 -4.719) 4.959 5.812 ( -4.102 1.837 -4.965) 6.698 5.858 ( -0.320 -3.531 -3.336) 4.868 5.928 ( -0.781 -1.885 -2.199) 3.000 6.025 ( -0.152 -0.411 -2.004) 2.051 6.083 ( 2.164 0.765 -4.637) 5.174 6.152 ( -5.760 1.914 0.414) 6.084 6.269 ( 3.959 -5.418 2.475) 7.152 6.375 ( 2.915 2.430 -0.498) 3.827 6.429 ( -1.392 2.748 -2.356) 3.878 6.529 ( -1.584 -1.063 -2.155) 2.878 6.556 ( -0.634 -5.210 0.293) 5.257 6.699 ( -3.492 1.647 0.104) 3.862 6.729 ( -2.596 1.733 2.363) 3.915 6.801 ( -3.579 -2.225 2.652) 4.979 6.882 ( 2.091 -4.746 2.126) 5.605 6.910 ( -2.054 -4.172 2.234) 5.159 6.938 ( -1.591 -6.672 0.426) 6.872 7.064 ( -3.227 0.293 3.005) 4.419 7.174 ( -1.410 0.088 -0.216) 1.429 7.210 ( -1.809 -1.628 1.486) 2.852 7.244 ( -4.468 -2.751 1.328) 5.412 7.407 ( 1.164 1.498 6.097) 6.385 7.467 ( -0.751 -5.286 2.003) 5.702 7.648 ( 7.564 -6.626 -0.686) 10.079 7.735 ( -3.039 -3.238 -2.968) 5.341 7.805 ( 2.773 3.413 -3.393) 5.555 7.828 ( 1.127 1.915 -1.675) 2.782 7.958 ( 0.338 3.579 0.334) 3.611 8.026 ( -0.988 -0.238 -0.257) 1.048 8.045 ( 0.062 0.822 3.658) 3.750 8.109 ( 2.221 -1.414 2.439) 3.589 8.188 ( 1.519 -3.803 2.964) 5.056 8.253 ( 0.321 1.189 5.989) 6.115 8.409 ( -4.345 5.139 4.011) 7.834 8.481 ( 0.606 -0.640 7.611) 7.661 8.617 ( 0.262 0.637 2.540) 2.631 8.719 ( 3.844 -3.061 5.959) 7.724 8.816 ( -3.751 2.562 4.457) 6.364 8.868 ( -0.311 -5.144 -1.993) 5.525 8.973 ( -0.059 4.138 3.075) 5.156 9.017 ( -2.819 -0.325 2.183) 3.581 9.067 ( 3.847 6.062 -0.586) 7.203 9.178 ( -4.987 -1.002 -0.498) 5.111 9.583 ( 1.931 3.947 -4.729) 6.456 9.714 ( 3.668 -1.730 2.225) 4.626 9.796 ( -5.545 -4.423 -1.805) 7.319 9.961 ( 5.762 -3.877 -1.155) 7.041 10.197 ( 3.733 10.228 -2.821) 11.248 10.334 ( -6.725 3.584 0.262) 7.624 10.373 ( 2.587 4.746 3.163) 6.263 10.483 ( 3.369 -2.258 2.213) 4.620 10.567 ( -2.929 2.776 2.563) 4.780 10.801 ( -4.771 -4.118 0.864) 6.361 10.916 ( 0.245 -5.459 -3.423) 6.448 11.008 ( 0.075 -5.545 0.128) 5.547 11.064 ( -0.234 -7.378 -2.188) 7.699 11.733 ( -1.941 9.454 -7.095) 11.978 11.838 ( 7.630 6.730 -10.307) 14.483 12.131 ( -3.275 -7.876 -15.095) 17.338 16.329 ( -0.382 1.675 2.883) 3.356 16.366 ( 2.607 -0.598 2.022) 3.353 16.485 ( -1.868 -3.047 3.061) 4.706 16.519 ( -1.460 0.465 1.317) 2.020 16.734 ( -0.013 -0.230 0.955) 0.982 16.743 ( 0.380 -1.133 1.358) 1.809 16.854 ( 0.272 1.186 0.046) 1.217 16.885 ( -0.372 0.516 -0.919) 1.118 17.406 ( 3.992 4.629 -5.178) 8.011 17.487 ( -3.053 0.041 -4.758) 5.653 17.544 ( 2.772 -1.731 -4.690) 5.716 17.595 ( -1.638 -3.834 -4.529) 6.156 17.640 ( 0.728 2.117 -5.348) 5.797 17.685 ( -2.137 -0.055 -5.458) 5.861 18.189 ( 1.866 2.704 0.613) 3.342 18.287 ( -2.615 -2.099 0.097) 3.355 18.430 ( 1.026 -2.176 2.085) 3.184 18.616 ( 1.016 4.905 1.598) 5.258 18.799 ( -1.068 -4.056 0.280) 4.204 18.905 ( 0.198 1.190 -2.238) 2.543 19.888 ( 0.357 0.491 0.252) 0.658 19.900 ( -0.255 -0.598 0.148) 0.667 19.974 ( 0.448 0.532 0.345) 0.777 20.309 ( -0.301 3.821 -8.847) 9.642 20.394 ( 2.635 0.802 -4.106) 4.944 20.468 ( -1.143 -2.211 -4.174) 4.860 20.940 ( -1.039 -1.324 9.994) 10.135 21.165 ( 0.267 0.364 4.361) 4.384 21.193 ( -0.549 -1.058 5.583) 5.709 21.841 ( -0.020 -0.049 -2.369) 2.370 26.708 ( 0.249 0.527 -1.064) 1.213 26.734 ( -0.322 -0.683 -1.201) 1.418 27.116 ( -0.093 -0.311 0.859) 0.919 27.285 ( 0.280 0.405 -0.954) 1.073 27.370 ( -0.145 -0.243 0.564) 0.631 27.386 ( -0.105 -0.566 0.381) 0.690 27.444 ( -1.029 2.327 0.251) 2.556 27.496 ( 2.601 0.825 0.228) 2.738 27.553 ( 0.323 0.111 0.511) 0.615 27.637 ( -1.916 -2.760 -0.128) 3.363 35.707 ( -1.197 4.599 -0.508) 4.780 35.750 ( -0.188 1.920 -1.762) 2.613 35.797 ( 5.094 1.278 -0.365) 5.264 35.949 ( -2.499 -5.705 -4.064) 7.438 36.373 ( 1.314 2.604 -0.988) 3.079 36.480 ( -2.264 -2.494 -1.793) 3.816 36.758 ( 0.843 0.224 4.125) 4.216 37.088 ( 0.978 4.770 -5.415) 7.282 37.255 ( 0.596 -3.000 -1.684) 3.491 37.508 ( 2.676 4.884 0.782) 5.624 37.794 ( -1.976 -10.151 -4.567) 11.305 38.027 ( -1.496 0.810 -13.112) 13.222 38.294 ( -1.443 2.022 -5.443) 5.983 38.426 ( 1.636 -3.390 -5.715) 6.844 38.681 ( 0.186 2.675 12.275) 12.565 38.828 ( -1.200 3.067 4.839) 5.853 39.006 ( -1.188 0.098 2.026) 2.350 39.134 ( 2.771 -4.746 1.922) 5.822 39.760 ( -1.658 10.384 8.683) 13.637 40.173 ( 0.066 -8.259 4.100) 9.221 ======================= Grid point 58 (14/35) ======================= q-point: ( 0.33 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( -3.723 -6.448 1.133) 7.531 1.805 ( 3.723 6.448 1.133) 7.531 1.989 ( -0.000 -0.000 11.365) 11.365 2.225 ( -2.965 -5.135 12.734) 14.047 2.225 ( 2.965 5.135 12.734) 14.047 2.284 ( -0.000 -0.000 9.886) 9.886 2.399 ( -0.330 -0.572 1.930) 2.040 2.399 ( 0.330 0.572 1.930) 2.040 3.225 ( -0.000 -0.000 -4.609) 4.609 3.344 ( -1.143 -1.981 -0.557) 2.354 3.344 ( 1.143 1.981 -0.557) 2.354 3.433 ( -1.439 -2.492 -2.302) 3.685 3.433 ( 1.439 2.492 -2.302) 3.685 3.697 ( -0.000 -0.000 2.738) 2.738 3.719 ( -0.027 -0.048 5.768) 5.768 3.719 ( 0.027 0.048 5.768) 5.768 4.007 ( -0.000 -0.000 6.020) 6.020 4.064 ( -0.486 -0.842 8.878) 8.931 4.064 ( 0.486 0.842 8.878) 8.931 4.171 ( -0.000 -0.000 -6.744) 6.744 4.386 ( -1.040 -1.801 1.558) 2.599 4.386 ( 1.040 1.801 1.558) 2.599 4.481 ( -0.000 -0.000 -6.087) 6.087 4.579 ( -0.000 -0.000 1.916) 1.916 4.598 ( -0.828 -1.434 3.733) 4.084 4.598 ( 0.828 1.434 3.733) 4.084 4.685 ( -0.000 -0.000 9.790) 9.790 5.104 ( -0.000 -0.000 7.384) 7.384 5.237 ( -0.000 -0.000 -5.731) 5.731 5.243 ( -4.312 -7.469 -4.639) 9.793 5.243 ( 4.312 7.469 -4.639) 9.793 5.507 ( -0.381 -0.659 1.657) 1.824 5.507 ( 0.381 0.659 1.657) 1.824 5.732 ( -0.965 -1.671 1.710) 2.579 5.732 ( 0.965 1.671 1.710) 2.579 5.773 ( -0.000 -0.000 -6.139) 6.139 5.777 ( 0.000 0.000 -2.857) 2.857 5.825 ( -0.000 -0.000 -7.160) 7.160 5.856 ( -2.037 -3.529 -4.399) 5.997 5.856 ( 2.037 3.529 -4.399) 5.997 6.103 ( 0.000 0.000 -10.449) 10.449 6.114 ( -2.935 -5.083 -0.544) 5.894 6.114 ( 2.935 5.083 -0.544) 5.894 6.209 ( -0.000 -0.000 8.569) 8.569 6.415 ( -1.100 -1.906 -2.006) 2.978 6.415 ( 1.100 1.906 -2.006) 2.978 6.519 ( -0.037 -0.063 -2.538) 2.539 6.519 ( 0.037 0.063 -2.538) 2.539 6.741 ( -0.427 -0.739 1.448) 1.681 6.741 ( 0.427 0.739 1.448) 1.681 6.825 ( -0.000 -0.000 4.972) 4.972 6.837 ( -0.704 -1.220 0.938) 1.693 6.837 ( 0.704 1.220 0.938) 1.693 6.856 ( -0.000 -0.000 2.137) 2.137 7.084 ( -0.000 -0.000 12.613) 12.613 7.184 ( 0.000 0.000 4.831) 4.831 7.186 ( -1.132 -1.960 -3.569) 4.226 7.186 ( 1.132 1.960 -3.569) 4.226 7.438 ( -0.080 -0.139 6.290) 6.292 7.438 ( 0.080 0.139 6.290) 6.292 7.469 ( -0.000 -0.000 -2.074) 2.074 7.773 ( -1.949 -3.376 -3.221) 5.056 7.773 ( 1.949 3.376 -3.221) 5.056 7.885 ( -0.000 -0.000 -5.238) 5.238 8.006 ( -0.486 -0.841 -1.095) 1.464 8.006 ( 0.486 0.841 -1.095) 1.464 8.086 ( -0.000 -0.000 1.479) 1.479 8.111 ( -0.269 -0.467 5.249) 5.276 8.111 ( 0.269 0.467 5.249) 5.276 8.267 ( -0.000 -0.000 7.789) 7.789 8.486 ( -0.439 -0.761 4.471) 4.557 8.486 ( 0.439 0.761 4.471) 4.557 8.636 ( -1.393 -2.412 4.534) 5.321 8.636 ( 1.393 2.412 4.534) 5.321 8.796 ( -0.000 -0.000 -3.147) 3.147 8.877 ( -0.000 -0.000 -1.071) 1.071 9.013 ( -0.251 -0.436 3.375) 3.412 9.013 ( 0.251 0.436 3.375) 3.412 9.152 ( -1.308 -2.265 0.689) 2.704 9.152 ( 1.308 2.265 0.689) 2.704 9.678 ( -3.000 -5.197 -4.142) 7.291 9.678 ( 3.000 5.197 -4.142) 7.291 9.703 ( -0.000 -0.000 3.647) 3.647 9.920 ( -0.000 -0.000 -1.256) 1.256 10.370 ( -0.000 -0.000 -1.334) 1.334 10.391 ( -2.281 -3.951 1.105) 4.694 10.391 ( 2.281 3.951 1.105) 4.694 10.416 ( -0.000 -0.000 1.060) 1.060 10.711 ( -5.652 -9.789 -0.163) 11.305 10.711 ( 5.652 9.789 -0.163) 11.305 10.761 ( -0.000 -0.000 -1.127) 1.127 10.981 ( -0.992 -1.718 0.380) 2.019 10.981 ( 0.992 1.718 0.380) 2.019 11.901 ( -1.363 -2.360 -10.686) 11.028 11.901 ( 1.363 2.360 -10.686) 11.028 11.982 ( 0.000 0.000 -10.304) 10.304 16.354 ( -0.334 -0.579 2.219) 2.317 16.354 ( 0.334 0.579 2.219) 2.317 16.448 ( -0.000 -0.000 3.651) 3.651 16.526 ( -0.000 -0.000 1.605) 1.605 16.731 ( -0.085 -0.147 1.168) 1.180 16.731 ( 0.085 0.147 1.168) 1.180 16.880 ( -0.543 -0.940 -0.517) 1.203 16.880 ( 0.543 0.940 -0.517) 1.203 17.468 ( 0.000 0.000 -6.951) 6.951 17.506 ( -1.359 -2.353 -4.192) 4.996 17.506 ( 1.359 2.353 -4.192) 4.996 17.538 ( 0.000 0.000 -4.353) 4.353 17.675 ( -0.588 -1.019 -5.487) 5.612 17.675 ( 0.588 1.019 -5.487) 5.612 18.242 ( -1.430 -2.477 0.230) 2.869 18.242 ( 1.430 2.477 0.230) 2.869 18.407 ( -0.000 -0.000 2.492) 2.492 18.711 ( -2.599 -4.501 1.073) 5.307 18.711 ( 2.599 4.501 1.073) 5.307 18.917 ( -0.000 -0.000 -2.355) 2.355 19.893 ( -0.055 -0.095 0.163) 0.196 19.893 ( 0.055 0.095 0.163) 0.196 19.979 ( -0.000 -0.000 0.438) 0.438 20.357 ( -0.000 -0.000 -9.119) 9.119 20.418 ( -1.220 -2.112 -3.795) 4.511 20.418 ( 1.220 2.112 -3.795) 4.511 20.928 ( 0.000 0.000 9.734) 9.734 21.175 ( -0.394 -0.682 4.974) 5.036 21.175 ( 0.394 0.682 4.974) 5.036 21.841 ( -0.000 -0.000 -2.417) 2.417 26.720 ( -0.372 -0.645 -1.153) 1.373 26.720 ( 0.372 0.645 -1.153) 1.373 27.113 ( -0.000 -0.000 0.846) 0.846 27.289 ( -0.000 -0.000 -1.075) 1.075 27.373 ( -0.266 -0.461 0.529) 0.750 27.373 ( 0.266 0.461 0.529) 0.750 27.489 ( -0.921 -1.596 0.260) 1.861 27.489 ( 0.921 1.596 0.260) 1.861 27.553 ( -0.000 -0.000 0.395) 0.395 27.604 ( -0.000 -0.000 -0.086) 0.086 35.775 ( -0.000 -0.000 -2.028) 2.028 35.801 ( -0.776 -1.345 0.026) 1.553 35.801 ( 0.776 1.345 0.026) 1.553 35.846 ( 0.000 0.000 -3.923) 3.923 36.428 ( -1.547 -2.680 -1.720) 3.540 36.428 ( 1.547 2.680 -1.720) 3.540 36.759 ( -0.000 -0.000 4.435) 4.435 37.180 ( -2.445 -4.235 -3.083) 5.781 37.180 ( 2.445 4.235 -3.083) 5.781 37.623 ( -3.921 -6.792 -1.177) 7.930 37.623 ( 3.921 6.792 -1.177) 7.930 38.035 ( -0.000 -0.000 -13.291) 13.291 38.353 ( -2.005 -3.472 -5.158) 6.533 38.353 ( 2.005 3.472 -5.158) 6.533 38.715 ( -0.000 -0.000 13.914) 13.914 38.863 ( -0.000 -0.000 3.560) 3.560 39.042 ( -2.055 -3.560 0.809) 4.190 39.042 ( 2.055 3.560 0.809) 4.190 39.979 ( -6.093 -10.554 6.057) 13.609 39.979 ( 6.093 10.554 6.057) 13.609 ======================= Grid point 86 (15/35) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 0.000 0.000 28.477) 28.477 1.244 ( 0.000 0.000 28.477) 28.477 2.400 ( 0.000 -0.000 51.933) 51.933 2.422 ( 0.000 0.000 -6.893) 6.893 2.422 ( 0.000 0.000 -6.893) 6.893 2.741 ( 0.000 -0.000 1.944) 1.944 2.741 ( 0.000 -0.000 1.944) 1.944 2.907 ( 0.000 0.000 8.605) 8.605 3.016 ( 0.000 0.000 8.411) 8.411 3.036 ( 0.000 -0.000 8.623) 8.623 3.036 ( 0.000 -0.000 8.623) 8.623 3.336 ( 0.000 0.000 2.127) 2.127 3.336 ( 0.000 0.000 2.127) 2.127 3.390 ( -0.000 -0.000 2.600) 2.600 3.913 ( 0.000 -0.000 -9.226) 9.226 3.913 ( -0.000 0.000 -9.226) 9.226 3.976 ( -0.000 0.000 2.317) 2.317 3.995 ( 0.000 0.000 8.708) 8.708 4.004 ( -0.000 0.000 -6.954) 6.954 4.210 ( 0.000 -0.000 -0.864) 0.864 4.393 ( 0.000 0.000 -5.140) 5.140 4.393 ( 0.000 0.000 -5.140) 5.140 4.487 ( -0.000 0.000 -2.528) 2.528 4.487 ( 0.000 -0.000 -2.528) 2.528 4.728 ( 0.000 0.000 6.803) 6.803 4.756 ( 0.000 0.000 4.865) 4.865 4.756 ( 0.000 -0.000 4.865) 4.865 4.805 ( 0.000 0.000 0.876) 0.876 4.839 ( 0.000 0.000 11.852) 11.852 4.839 ( -0.000 0.000 11.852) 11.852 5.342 ( 0.000 0.000 -15.282) 15.282 5.453 ( -0.000 0.000 7.411) 7.411 5.530 ( -0.000 0.000 -5.673) 5.673 5.530 ( 0.000 0.000 -5.673) 5.673 5.532 ( -0.000 -0.000 -4.008) 4.008 5.632 ( -0.000 0.000 6.234) 6.234 5.632 ( 0.000 0.000 6.234) 6.234 5.831 ( 0.000 0.000 -2.358) 2.358 5.831 ( 0.000 -0.000 -2.358) 2.358 5.960 ( -0.000 0.000 -2.617) 2.617 5.960 ( 0.000 -0.000 -2.617) 2.617 6.202 ( 0.000 0.000 1.320) 1.320 6.235 ( -0.000 0.000 4.370) 4.370 6.235 ( -0.000 0.000 4.370) 4.370 6.368 ( -0.000 0.000 8.138) 8.138 6.606 ( 0.000 0.000 3.946) 3.946 6.606 ( 0.000 -0.000 3.946) 3.946 6.665 ( 0.000 0.000 2.996) 2.996 6.665 ( -0.000 0.000 2.996) 2.996 6.832 ( 0.000 0.000 -2.923) 2.923 6.841 ( -0.000 0.000 -3.322) 3.322 7.093 ( -0.000 0.000 -0.684) 0.684 7.146 ( -0.000 -0.000 -6.775) 6.775 7.146 ( -0.000 -0.000 -6.775) 6.775 7.199 ( 0.000 0.000 -19.955) 19.955 7.242 ( 0.000 0.000 -0.812) 0.812 7.242 ( -0.000 -0.000 -0.812) 0.812 7.287 ( 0.000 0.000 -3.695) 3.695 7.471 ( 0.000 -0.000 -1.262) 1.262 7.480 ( 0.000 -0.000 -2.552) 2.552 7.480 ( 0.000 -0.000 -2.552) 2.552 7.704 ( 0.000 -0.000 7.534) 7.534 7.704 ( -0.000 0.000 7.534) 7.534 7.887 ( 0.000 -0.000 6.182) 6.182 7.887 ( 0.000 0.000 6.182) 6.182 7.901 ( 0.000 0.000 -0.776) 0.776 8.237 ( 0.000 0.000 -0.702) 0.702 8.237 ( 0.000 -0.000 -0.702) 0.702 8.418 ( 0.000 0.000 -0.666) 0.666 8.418 ( 0.000 -0.000 -0.666) 0.666 8.487 ( -0.000 0.000 -6.784) 6.784 8.644 ( 0.000 -0.000 9.889) 9.889 8.644 ( 0.000 0.000 9.889) 9.889 8.836 ( 0.000 0.000 2.038) 2.038 8.836 ( -0.000 0.000 2.038) 2.038 8.938 ( -0.000 0.000 16.567) 16.567 8.972 ( 0.000 -0.000 0.961) 0.961 9.074 ( 0.000 0.000 -12.787) 12.787 9.081 ( -0.000 -0.000 -1.091) 1.091 9.287 ( 0.000 -0.000 13.756) 13.756 9.714 ( 0.000 0.000 -8.310) 8.310 9.714 ( 0.000 0.000 -8.310) 8.310 9.763 ( 0.000 0.000 -1.618) 1.618 9.763 ( 0.000 0.000 -1.618) 1.618 10.350 ( 0.000 0.000 9.213) 9.213 10.498 ( -0.000 -0.000 1.502) 1.502 10.498 ( 0.000 0.000 1.502) 1.502 10.769 ( 0.000 0.000 0.486) 0.486 10.769 ( 0.000 0.000 0.486) 0.486 10.786 ( 0.000 -0.000 -2.986) 2.986 10.904 ( 0.000 -0.000 -8.979) 8.979 11.123 ( -0.000 0.000 2.073) 2.073 11.123 ( 0.000 0.000 2.073) 2.073 11.195 ( 0.000 0.000 -7.831) 7.831 11.350 ( 0.000 -0.000 -8.920) 8.920 11.350 ( 0.000 0.000 -8.920) 8.920 16.362 ( 0.000 -0.000 3.678) 3.678 16.362 ( 0.000 -0.000 3.678) 3.678 16.634 ( 0.000 0.000 4.960) 4.960 16.634 ( 0.000 0.000 4.960) 4.960 16.751 ( 0.000 -0.000 -3.353) 3.353 16.751 ( 0.000 0.000 -3.353) 3.353 16.878 ( -0.000 0.000 1.917) 1.917 16.878 ( -0.000 -0.000 1.917) 1.917 17.209 ( 0.000 0.000 0.031) 0.031 17.381 ( 0.000 -0.000 -5.326) 5.326 17.467 ( 0.000 -0.000 -5.903) 5.903 17.467 ( 0.000 0.000 -5.903) 5.903 17.596 ( 0.000 0.000 -8.981) 8.981 17.596 ( 0.000 0.000 -8.981) 8.981 18.121 ( 0.000 0.000 2.507) 2.507 18.374 ( 0.000 0.000 -2.571) 2.571 18.522 ( 0.000 0.000 3.537) 3.537 18.522 ( 0.000 0.000 3.537) 3.537 18.796 ( -0.000 0.000 -2.582) 2.582 18.796 ( 0.000 -0.000 -2.582) 2.582 19.877 ( 0.000 0.000 0.726) 0.726 19.877 ( 0.000 0.000 0.726) 0.726 19.922 ( 0.000 -0.000 -0.112) 0.112 19.922 ( -0.000 0.000 -0.112) 0.112 20.302 ( 0.000 0.000 -2.088) 2.088 20.451 ( -0.000 -0.000 -3.907) 3.907 21.173 ( 0.000 0.000 2.564) 2.564 21.231 ( 0.000 0.000 3.784) 3.784 21.463 ( -0.000 0.000 3.478) 3.478 21.785 ( -0.000 -0.000 -3.881) 3.881 26.698 ( 0.000 0.000 -0.266) 0.266 26.733 ( 0.000 -0.000 -1.383) 1.383 27.162 ( 0.000 0.000 1.323) 1.323 27.247 ( -0.000 0.000 -0.740) 0.740 27.383 ( 0.000 -0.000 0.847) 0.847 27.383 ( 0.000 0.000 0.847) 0.847 27.436 ( 0.000 0.000 -0.223) 0.223 27.436 ( 0.000 0.000 -0.223) 0.223 27.571 ( 0.000 0.000 2.175) 2.175 27.753 ( -0.000 0.000 -1.157) 1.157 35.614 ( 0.000 -0.000 -0.235) 0.235 35.614 ( -0.000 -0.000 -0.235) 0.235 35.653 ( 0.000 0.000 -2.368) 2.368 35.653 ( 0.000 0.000 -2.368) 2.368 36.354 ( -0.000 0.000 2.275) 2.275 36.589 ( 0.000 0.000 -2.437) 2.437 36.767 ( 0.000 -0.000 5.335) 5.335 36.767 ( 0.000 0.000 5.335) 5.335 37.280 ( 0.000 -0.000 -1.482) 1.482 37.280 ( -0.000 0.000 -1.482) 1.482 37.919 ( 0.000 0.000 -9.572) 9.572 37.919 ( -0.000 0.000 -9.572) 9.572 38.168 ( -0.000 0.000 -9.109) 9.109 38.168 ( 0.000 -0.000 -9.109) 9.109 39.021 ( 0.000 -0.000 9.447) 9.447 39.021 ( -0.000 0.000 9.447) 9.447 39.160 ( 0.000 -0.000 6.419) 6.419 39.160 ( -0.000 -0.000 6.419) 6.419 39.779 ( 0.000 -0.000 9.233) 9.233 40.434 ( -0.000 0.000 -4.493) 4.493 ======================= Grid point 87 (16/35) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 10.059 5.808 23.899) 26.572 1.413 ( 13.392 7.732 22.791) 27.542 2.364 ( -4.739 -2.736 -4.585) 7.139 2.397 ( -1.851 -1.069 -4.905) 5.350 2.459 ( 3.231 1.865 34.973) 35.171 2.679 ( -4.266 -2.463 4.985) 7.008 2.856 ( -0.087 -0.050 8.582) 8.582 2.937 ( -4.056 -2.342 7.518) 8.858 2.960 ( 3.993 2.305 8.784) 9.920 3.035 ( 2.308 1.332 7.722) 8.169 3.043 ( 6.732 3.887 5.088) 9.291 3.340 ( -1.530 -0.883 4.948) 5.254 3.416 ( 2.729 1.576 0.007) 3.151 3.424 ( 6.686 3.860 3.238) 8.372 3.888 ( -0.074 -0.043 -7.216) 7.216 3.918 ( -0.254 -0.147 -5.704) 5.712 3.981 ( -1.215 -0.701 -6.494) 6.644 4.003 ( 0.640 0.369 8.287) 8.320 4.062 ( 5.572 3.217 3.990) 7.571 4.192 ( -1.470 -0.849 0.233) 1.713 4.336 ( -2.996 -1.730 -3.223) 4.728 4.449 ( 4.288 2.476 -3.695) 6.178 4.502 ( 1.005 0.580 -1.652) 2.019 4.518 ( 1.876 1.083 -1.556) 2.667 4.684 ( -1.559 -0.900 5.147) 5.453 4.733 ( -0.618 -0.357 4.560) 4.616 4.781 ( 3.555 2.053 4.482) 6.078 4.855 ( 2.739 1.581 5.074) 5.979 4.911 ( 4.740 2.737 9.911) 11.322 4.978 ( 11.186 6.458 2.186) 13.101 5.275 ( -4.004 -2.312 -12.933) 13.734 5.280 ( -6.788 -3.919 8.756) 11.752 5.551 ( 1.524 0.880 -4.319) 4.663 5.569 ( 0.219 0.126 0.245) 0.352 5.652 ( 2.991 1.727 0.173) 3.458 5.657 ( 2.599 1.501 -1.489) 3.350 5.685 ( 3.019 1.743 -1.029) 3.634 5.814 ( -0.815 -0.471 -2.249) 2.438 5.851 ( 2.736 1.580 -1.577) 3.531 5.945 ( -1.427 -0.824 -3.513) 3.880 5.975 ( 0.982 0.567 -3.894) 4.056 6.116 ( -3.190 -1.842 3.445) 5.044 6.198 ( -3.727 -2.152 5.207) 6.755 6.315 ( 2.625 1.516 3.069) 4.314 6.335 ( -1.523 -0.879 5.958) 6.212 6.548 ( -4.897 -2.827 2.536) 6.197 6.558 ( -2.057 -1.188 2.393) 3.371 6.682 ( -0.213 -0.123 1.883) 1.899 6.685 ( 1.878 1.084 2.494) 3.305 6.850 ( -1.428 -0.824 -1.074) 1.967 6.860 ( 1.913 1.104 -3.029) 3.749 7.014 ( -3.998 -2.308 -1.241) 4.780 7.065 ( -8.772 -5.065 -5.509) 11.530 7.141 ( -5.708 -3.296 -3.037) 7.257 7.158 ( -0.925 -0.534 -5.665) 5.765 7.195 ( -0.026 -0.015 -3.395) 3.395 7.290 ( 1.360 0.785 -12.883) 12.978 7.292 ( 3.102 1.791 -1.449) 3.863 7.383 ( -1.739 -1.004 -4.969) 5.359 7.543 ( 2.424 1.399 -2.978) 4.087 7.587 ( 2.750 1.587 2.654) 4.138 7.651 ( -3.152 -1.820 5.192) 6.341 7.781 ( 6.045 3.490 5.815) 9.085 7.842 ( -5.084 -2.935 2.478) 6.372 7.927 ( 3.645 2.104 5.978) 7.311 7.958 ( 4.424 2.554 3.472) 6.176 8.148 ( -6.147 -3.549 -1.385) 7.232 8.204 ( -2.619 -1.512 0.238) 3.034 8.237 ( -6.474 -3.738 1.018) 7.545 8.411 ( -0.966 -0.558 0.108) 1.121 8.536 ( -1.187 -0.685 -0.148) 1.378 8.620 ( -1.231 -0.711 8.354) 8.474 8.732 ( 2.939 1.697 5.014) 6.055 8.784 ( -0.466 -0.269 2.680) 2.733 8.847 ( 1.192 0.688 0.847) 1.616 8.964 ( 2.492 1.438 15.956) 16.213 8.968 ( -0.949 -0.548 0.207) 1.115 9.070 ( -1.119 -0.646 -0.365) 1.342 9.160 ( 4.627 2.671 -7.118) 8.900 9.323 ( 3.536 2.042 7.405) 8.456 9.582 ( -13.805 -7.970 2.846) 16.193 9.720 ( 1.777 1.026 -2.438) 3.186 9.741 ( -0.611 -0.353 -7.003) 7.039 9.832 ( 5.133 2.963 -4.763) 7.603 10.230 ( -17.549 -10.132 11.735) 23.416 10.366 ( 1.374 0.793 8.772) 8.915 10.456 ( -5.022 -2.900 0.614) 5.832 10.492 ( -0.240 -0.138 0.912) 0.953 10.745 ( -2.427 -1.401 2.070) 3.484 10.821 ( 3.231 1.866 -1.921) 4.197 11.030 ( -5.278 -3.047 -2.521) 6.595 11.099 ( -1.967 -1.136 -0.053) 2.272 11.196 ( -3.654 -2.110 -6.067) 7.390 11.334 ( 7.858 4.537 -15.136) 17.647 11.386 ( 4.057 2.342 -7.401) 8.759 11.515 ( 17.273 9.973 -17.197) 26.335 16.366 ( 0.458 0.264 3.973) 4.008 16.379 ( 1.484 0.857 3.800) 4.169 16.616 ( -1.798 -1.038 3.885) 4.405 16.639 ( -0.121 -0.070 3.984) 3.987 16.741 ( -0.666 -0.384 -1.745) 1.907 16.757 ( 0.755 0.436 -1.938) 2.125 16.873 ( -0.463 -0.267 1.523) 1.614 16.874 ( -0.384 -0.222 1.501) 1.565 17.198 ( 0.103 0.060 -0.679) 0.689 17.382 ( 0.130 0.075 -5.782) 5.784 17.460 ( -0.740 -0.427 -6.085) 6.145 17.470 ( 0.304 0.175 -5.997) 6.007 17.577 ( -1.650 -0.952 -8.794) 8.998 17.582 ( -1.244 -0.718 -8.764) 8.881 18.135 ( 1.322 0.764 2.272) 2.738 18.359 ( -1.426 -0.824 -2.142) 2.702 18.515 ( -0.525 -0.303 3.524) 3.575 18.546 ( 2.111 1.219 3.544) 4.302 18.807 ( 0.947 0.547 -2.932) 3.129 18.821 ( 1.411 0.815 -2.877) 3.307 19.880 ( 0.287 0.166 0.672) 0.750 19.919 ( -0.231 -0.133 -0.063) 0.274 19.935 ( 1.512 0.873 -0.064) 1.747 19.957 ( 6.046 3.491 -2.266) 7.340 20.302 ( 0.054 0.031 -2.273) 2.274 20.441 ( -0.977 -0.564 -4.152) 4.302 21.163 ( -0.877 -0.506 4.028) 4.154 21.236 ( 0.435 0.251 4.001) 4.033 21.415 ( -3.727 -2.152 5.259) 6.795 21.782 ( -0.268 -0.155 -4.061) 4.072 26.691 ( -0.437 -0.252 -0.224) 0.552 26.728 ( -0.412 -0.238 -1.362) 1.443 27.156 ( -0.516 -0.298 1.336) 1.463 27.250 ( 0.258 0.149 -0.890) 0.938 27.386 ( 0.246 0.142 0.781) 0.831 27.396 ( 0.824 0.476 0.804) 1.245 27.434 ( -0.235 -0.136 -0.160) 0.315 27.437 ( 0.471 0.272 0.087) 0.551 27.568 ( -0.139 -0.080 1.891) 1.898 27.731 ( -1.997 -1.153 -1.049) 2.533 35.626 ( 0.968 0.559 -0.366) 1.176 35.651 ( 3.340 1.928 -0.259) 3.865 35.664 ( 0.935 0.540 -2.301) 2.541 35.769 ( 7.958 4.595 -6.585) 11.306 36.344 ( -0.653 -0.377 1.669) 1.831 36.555 ( -2.935 -1.694 -2.531) 4.230 36.796 ( 2.425 1.400 5.802) 6.442 36.803 ( 3.476 2.007 2.712) 4.844 37.274 ( -0.705 -0.407 -1.858) 2.029 37.331 ( 4.425 2.555 -1.050) 5.216 37.884 ( -3.258 -1.881 -8.957) 9.715 37.886 ( -2.732 -1.577 -8.631) 9.190 38.156 ( -0.983 -0.568 -8.972) 9.043 38.202 ( 2.749 1.587 -10.067) 10.555 38.947 ( -4.554 -2.629 10.879) 12.083 38.991 ( -2.054 -1.186 9.604) 9.893 39.162 ( -1.268 -0.732 5.211) 5.413 39.195 ( 2.489 1.437 5.172) 5.917 39.801 ( 2.095 1.209 9.795) 10.089 40.396 ( -3.215 -1.856 -2.210) 4.321 ======================= Grid point 88 (17/35) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( 10.960 6.328 14.635) 19.348 1.726 ( 15.041 8.684 14.959) 22.922 2.260 ( -4.244 -2.450 -0.928) 4.988 2.345 ( -3.864 -2.231 1.720) 4.782 2.446 ( -4.807 -2.775 12.610) 13.777 2.586 ( -3.996 -2.307 9.780) 10.814 2.715 ( -5.290 -3.054 12.298) 13.731 2.821 ( -5.594 -3.230 9.661) 11.622 3.038 ( 1.718 0.992 4.148) 4.599 3.205 ( 6.589 3.804 -0.210) 7.612 3.244 ( 8.922 5.151 5.688) 11.768 3.309 ( -0.826 -0.477 1.409) 1.702 3.442 ( -0.306 -0.177 -0.207) 0.410 3.598 ( 9.197 5.310 7.662) 13.095 3.902 ( -0.892 -0.515 0.133) 1.039 3.902 ( 0.325 0.188 1.409) 1.458 3.972 ( 0.515 0.297 -4.175) 4.217 4.025 ( 1.500 0.866 3.648) 4.038 4.164 ( -0.896 -0.517 1.656) 1.952 4.173 ( 4.698 2.712 6.117) 8.175 4.333 ( 2.889 1.668 -0.855) 3.444 4.470 ( -1.930 -1.114 3.533) 4.177 4.519 ( -0.679 -0.392 0.573) 0.972 4.548 ( 0.009 0.005 -1.108) 1.108 4.704 ( -0.923 -0.533 6.390) 6.479 4.772 ( 9.871 5.699 4.831) 12.380 4.881 ( 4.575 2.641 9.520) 10.887 4.939 ( 4.109 2.372 -1.563) 4.996 5.031 ( 5.551 3.205 3.058) 7.101 5.175 ( -0.366 -0.211 -7.083) 7.096 5.235 ( 3.293 1.901 1.337) 4.031 5.261 ( 9.133 5.273 -4.918) 11.636 5.527 ( -2.976 -1.718 2.883) 4.485 5.580 ( 0.220 0.127 -6.649) 6.653 5.645 ( -1.494 -0.862 -2.758) 3.253 5.672 ( -2.272 -1.312 -5.989) 6.538 5.747 ( 1.891 1.092 7.005) 7.338 5.827 ( 2.347 1.355 -1.200) 2.964 5.883 ( -1.170 -0.675 0.088) 1.354 5.918 ( -0.940 -0.543 -4.424) 4.555 5.985 ( 0.832 0.480 -3.376) 3.510 6.088 ( -0.996 -0.575 -0.497) 1.253 6.096 ( -4.755 -2.745 6.107) 8.212 6.337 ( 1.146 0.661 2.537) 2.861 6.340 ( 0.793 0.458 1.643) 1.881 6.434 ( -5.380 -3.106 -0.492) 6.232 6.516 ( -2.985 -1.723 -1.092) 3.616 6.663 ( -2.045 -1.181 1.161) 2.632 6.693 ( -1.689 -0.975 1.241) 2.312 6.790 ( -1.673 -0.966 2.813) 3.412 6.855 ( -5.651 -3.263 -3.649) 7.477 6.899 ( -0.668 -0.385 -2.525) 2.641 6.951 ( -3.568 -2.060 -1.122) 4.270 7.030 ( -1.932 -1.116 -1.573) 2.730 7.107 ( -3.856 -2.226 -2.117) 4.930 7.203 ( -7.444 -4.298 -2.908) 9.074 7.209 ( -0.456 -0.263 -0.119) 0.540 7.388 ( 5.728 3.307 -2.188) 6.967 7.396 ( -0.842 -0.486 -2.506) 2.688 7.554 ( -0.814 -0.470 -0.754) 1.205 7.569 ( 1.082 0.625 1.334) 1.827 7.632 ( -0.374 -0.216 -0.340) 0.549 7.769 ( -1.028 -0.594 -2.684) 2.935 7.876 ( 2.288 1.321 0.945) 2.806 7.992 ( -0.346 -0.200 3.284) 3.308 7.994 ( -1.637 -0.945 1.787) 2.601 8.111 ( 1.565 0.903 2.026) 2.715 8.190 ( 3.477 2.007 3.558) 5.364 8.204 ( 3.957 2.284 3.619) 5.828 8.371 ( -2.587 -1.494 3.169) 4.355 8.493 ( -2.893 -1.670 4.578) 5.667 8.632 ( 2.619 1.512 4.782) 5.658 8.670 ( -3.084 -1.780 5.135) 6.249 8.837 ( 0.438 0.253 2.838) 2.882 8.873 ( -0.660 -0.381 -3.295) 3.382 8.927 ( -1.088 -0.628 1.577) 2.017 9.034 ( -2.152 -1.242 0.961) 2.664 9.052 ( 5.307 3.064 14.161) 15.430 9.194 ( -3.927 -2.267 5.563) 7.177 9.265 ( -9.175 -5.297 9.198) 14.030 9.407 ( 3.495 2.018 -3.368) 5.257 9.734 ( -1.144 -0.661 -6.227) 6.366 9.795 ( 4.620 2.667 2.003) 5.698 9.945 ( 4.589 2.649 -4.522) 6.966 10.064 ( -0.002 -0.001 4.648) 4.648 10.320 ( -7.264 -4.194 -2.579) 8.775 10.403 ( 2.301 1.328 5.940) 6.507 10.502 ( 1.147 0.662 0.681) 1.489 10.668 ( -4.119 -2.378 4.074) 6.262 10.897 ( 3.146 1.816 1.715) 4.018 10.904 ( -7.406 -4.276 -5.682) 10.267 11.039 ( -3.014 -1.740 -1.674) 3.862 11.100 ( -3.268 -1.887 -2.689) 4.634 11.467 ( 5.650 3.262 -15.153) 16.498 11.474 ( 3.351 1.935 -8.372) 9.223 11.767 ( 5.811 3.355 -21.195) 22.232 16.386 ( 1.397 0.807 4.663) 4.934 16.418 ( 1.977 1.142 3.642) 4.299 16.560 ( -3.127 -1.805 2.414) 4.344 16.601 ( -2.970 -1.715 2.954) 4.527 16.750 ( 1.369 0.791 1.450) 2.145 16.783 ( 1.434 0.828 0.631) 1.772 16.860 ( -0.762 -0.440 0.216) 0.906 16.861 ( -0.783 -0.452 0.896) 1.273 17.236 ( 3.131 1.808 -4.521) 5.789 17.381 ( -0.760 -0.439 -6.234) 6.295 17.445 ( 0.062 0.036 -6.588) 6.588 17.482 ( 0.879 0.508 -6.337) 6.417 17.531 ( -2.565 -1.481 -8.274) 8.788 17.548 ( -1.823 -1.052 -8.180) 8.446 18.174 ( 2.137 1.234 1.623) 2.954 18.316 ( -2.434 -1.406 -0.892) 2.949 18.507 ( -0.177 -0.102 3.215) 3.222 18.602 ( 2.746 1.586 3.271) 4.556 18.827 ( 0.782 0.452 -3.557) 3.670 18.829 ( -0.580 -0.335 -1.524) 1.665 19.888 ( 0.450 0.260 0.529) 0.741 19.912 ( -0.392 -0.226 0.072) 0.458 19.968 ( 1.415 0.817 0.351) 1.671 20.087 ( 4.992 2.882 -5.469) 7.946 20.310 ( 0.856 0.494 -2.909) 3.072 20.409 ( -2.018 -1.165 -4.596) 5.153 21.141 ( -1.017 -0.587 7.436) 7.528 21.250 ( 0.875 0.505 4.579) 4.689 21.339 ( -2.958 -1.708 5.751) 6.689 21.775 ( -0.276 -0.160 -4.438) 4.449 26.686 ( -0.026 -0.015 -0.510) 0.510 26.717 ( -0.574 -0.331 -1.285) 1.446 27.145 ( -0.437 -0.253 1.344) 1.436 27.256 ( 0.293 0.169 -1.265) 1.310 27.393 ( 0.344 0.199 0.614) 0.731 27.399 ( -0.353 -0.204 1.186) 1.255 27.427 ( -0.333 -0.192 0.005) 0.385 27.475 ( 2.676 1.545 -0.004) 3.090 27.568 ( 0.107 0.061 1.210) 1.216 27.674 ( -3.073 -1.774 -0.726) 3.622 35.649 ( 1.075 0.621 -0.569) 1.366 35.685 ( 0.812 0.469 -2.151) 2.346 35.744 ( 5.001 2.888 -0.581) 5.804 35.881 ( 1.702 0.983 -6.272) 6.573 36.340 ( 0.422 0.243 0.285) 0.564 36.482 ( -3.502 -2.022 -2.402) 4.703 36.850 ( 2.258 1.303 6.636) 7.130 36.904 ( 5.281 3.049 -2.242) 6.498 37.247 ( -1.805 -1.042 -3.225) 3.840 37.450 ( 6.346 3.664 0.105) 7.329 37.787 ( -5.549 -3.204 -8.060) 10.297 37.822 ( -2.796 -1.614 -6.866) 7.587 38.133 ( -0.988 -0.570 -8.705) 8.780 38.259 ( 2.146 1.239 -10.975) 11.252 38.889 ( -0.544 -0.314 10.894) 10.912 38.955 ( -1.127 -0.651 9.185) 9.277 39.098 ( -4.067 -2.348 4.219) 6.313 39.241 ( 1.622 0.937 3.332) 3.823 39.859 ( 2.893 1.670 10.694) 11.204 40.319 ( -3.506 -2.024 0.694) 4.107 ======================= Grid point 89 (18/35) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( 0.000 0.000 8.673) 8.673 1.962 ( 0.000 0.000 5.581) 5.581 2.211 ( 0.000 0.000 0.751) 0.751 2.219 ( -0.000 -0.000 18.349) 18.349 2.386 ( 0.000 0.000 0.252) 0.252 2.537 ( 0.000 0.000 14.025) 14.025 2.667 ( 0.000 0.000 12.970) 12.970 2.749 ( 0.000 0.000 10.974) 10.974 3.061 ( 0.000 0.000 3.350) 3.350 3.281 ( 0.000 0.000 -3.220) 3.220 3.303 ( -0.000 -0.000 -0.215) 0.215 3.323 ( 0.000 0.000 -1.621) 1.621 3.432 ( 0.000 0.000 -0.688) 0.688 3.716 ( 0.000 0.000 6.454) 6.454 3.883 ( 0.000 0.000 4.941) 4.941 3.900 ( 0.000 0.000 5.900) 5.900 3.994 ( 0.000 0.000 -3.042) 3.042 4.046 ( 0.000 0.000 1.045) 1.045 4.154 ( 0.000 0.000 2.621) 2.621 4.235 ( 0.000 0.000 7.057) 7.057 4.428 ( 0.000 0.000 1.098) 1.098 4.442 ( 0.000 0.000 5.171) 5.171 4.444 ( -0.000 -0.000 1.504) 1.504 4.540 ( 0.000 0.000 0.067) 0.067 4.709 ( 0.000 0.000 6.247) 6.247 4.885 ( 0.000 0.000 14.042) 14.042 4.968 ( 0.000 0.000 10.775) 10.775 4.997 ( 0.000 0.000 -2.853) 2.853 5.113 ( 0.000 0.000 -0.885) 0.885 5.130 ( 0.000 0.000 -10.444) 10.444 5.324 ( 0.000 0.000 -11.118) 11.118 5.430 ( 0.000 0.000 -3.559) 3.559 5.474 ( -0.000 -0.000 4.381) 4.381 5.546 ( 0.000 0.000 -3.055) 3.055 5.624 ( 0.000 0.000 -8.137) 8.137 5.658 ( 0.000 0.000 -4.194) 4.194 5.724 ( 0.000 0.000 9.410) 9.410 5.859 ( 0.000 0.000 2.048) 2.048 5.869 ( 0.000 0.000 -5.992) 5.992 5.899 ( 0.000 0.000 0.307) 0.307 6.004 ( 0.000 0.000 -4.810) 4.810 6.037 ( 0.000 0.000 7.502) 7.502 6.064 ( 0.000 0.000 -1.093) 1.093 6.353 ( -0.000 -0.000 -2.075) 2.075 6.357 ( 0.000 0.000 0.188) 0.188 6.365 ( 0.000 0.000 0.189) 0.189 6.448 ( 0.000 0.000 -3.149) 3.149 6.624 ( 0.000 0.000 1.197) 1.197 6.666 ( 0.000 0.000 2.233) 2.233 6.780 ( 0.000 0.000 3.280) 3.280 6.790 ( 0.000 0.000 -3.153) 3.153 6.902 ( 0.000 0.000 -1.983) 1.983 6.970 ( -0.000 -0.000 0.367) 0.367 6.978 ( 0.000 0.000 -1.032) 1.032 7.019 ( 0.000 0.000 0.369) 0.369 7.136 ( 0.000 0.000 0.390) 0.390 7.196 ( 0.000 0.000 0.349) 0.349 7.358 ( 0.000 0.000 4.258) 4.258 7.485 ( 0.000 0.000 -2.392) 2.392 7.520 ( 0.000 0.000 0.994) 0.994 7.591 ( 0.000 0.000 -0.547) 0.547 7.668 ( 0.000 0.000 -6.585) 6.585 7.739 ( -0.000 -0.000 -5.354) 5.354 7.905 ( 0.000 0.000 -1.021) 1.021 7.953 ( 0.000 0.000 1.903) 1.903 7.973 ( 0.000 0.000 2.477) 2.477 8.125 ( 0.000 0.000 4.337) 4.337 8.278 ( 0.000 0.000 2.677) 2.677 8.303 ( -0.000 -0.000 2.076) 2.076 8.315 ( 0.000 0.000 6.810) 6.810 8.431 ( 0.000 0.000 8.082) 8.082 8.638 ( 0.000 0.000 3.741) 3.741 8.693 ( 0.000 0.000 3.619) 3.619 8.815 ( 0.000 0.000 -3.847) 3.847 8.833 ( 0.000 0.000 8.369) 8.369 8.949 ( 0.000 0.000 -0.795) 0.795 8.996 ( -0.000 -0.000 3.194) 3.194 9.058 ( 0.000 0.000 3.850) 3.850 9.176 ( -0.000 -0.000 14.628) 14.628 9.186 ( 0.000 0.000 9.233) 9.233 9.458 ( 0.000 0.000 -5.770) 5.770 9.700 ( 0.000 0.000 -4.068) 4.068 9.860 ( 0.000 0.000 3.885) 3.885 9.994 ( 0.000 0.000 -4.008) 4.008 10.148 ( 0.000 0.000 -0.761) 0.761 10.175 ( -0.000 -0.000 -4.303) 4.303 10.459 ( 0.000 0.000 2.952) 2.952 10.505 ( -0.000 -0.000 1.358) 1.358 10.623 ( -0.000 -0.000 2.447) 2.447 10.783 ( 0.000 0.000 -3.036) 3.036 10.934 ( 0.000 0.000 7.490) 7.490 11.000 ( -0.000 -0.000 -5.547) 5.547 11.071 ( 0.000 0.000 -2.094) 2.094 11.511 ( 0.000 0.000 -9.156) 9.156 11.538 ( 0.000 0.000 -18.356) 18.356 11.815 ( 0.000 0.000 -18.240) 18.240 16.410 ( 0.000 0.000 5.519) 5.519 16.446 ( 0.000 0.000 3.015) 3.015 16.515 ( 0.000 0.000 1.509) 1.509 16.558 ( 0.000 0.000 3.852) 3.852 16.771 ( 0.000 0.000 2.289) 2.289 16.803 ( 0.000 0.000 2.801) 2.801 16.848 ( 0.000 0.000 -1.663) 1.663 16.850 ( 0.000 0.000 0.306) 0.306 17.290 ( 0.000 0.000 -7.828) 7.828 17.354 ( 0.000 0.000 -4.891) 4.891 17.473 ( 0.000 0.000 -8.036) 8.036 17.478 ( -0.000 -0.000 -6.945) 6.945 17.503 ( 0.000 0.000 -6.425) 6.425 17.515 ( -0.000 -0.000 -7.970) 7.970 18.207 ( 0.000 0.000 0.951) 0.951 18.278 ( 0.000 0.000 0.093) 0.093 18.506 ( 0.000 0.000 3.026) 3.026 18.637 ( 0.000 0.000 2.902) 2.902 18.817 ( 0.000 0.000 -0.431) 0.431 18.836 ( 0.000 0.000 -3.843) 3.843 19.896 ( 0.000 0.000 0.396) 0.396 19.906 ( -0.000 -0.000 0.200) 0.200 19.984 ( 0.000 0.000 0.531) 0.531 20.142 ( 0.000 0.000 -5.815) 5.815 20.334 ( 0.000 0.000 -3.687) 3.687 20.371 ( 0.000 0.000 -4.721) 4.721 21.128 ( 0.000 0.000 9.209) 9.209 21.266 ( 0.000 0.000 5.475) 5.475 21.301 ( 0.000 0.000 4.605) 4.605 21.772 ( 0.000 0.000 -4.635) 4.635 26.687 ( 0.000 0.000 -0.766) 0.766 26.709 ( 0.000 0.000 -1.194) 1.194 27.140 ( 0.000 0.000 1.342) 1.342 27.260 ( 0.000 0.000 -1.498) 1.498 27.394 ( 0.000 0.000 1.506) 1.506 27.397 ( 0.000 0.000 0.486) 0.486 27.423 ( 0.000 0.000 0.131) 0.131 27.515 ( 0.000 0.000 -0.340) 0.340 27.572 ( 0.000 0.000 0.831) 0.831 27.627 ( 0.000 0.000 -0.357) 0.357 35.662 ( 0.000 0.000 -0.636) 0.636 35.694 ( 0.000 0.000 -2.068) 2.068 35.829 ( 0.000 0.000 -0.939) 0.939 35.866 ( 0.000 0.000 -4.268) 4.268 36.352 ( 0.000 0.000 -0.730) 0.730 36.434 ( -0.000 -0.000 -1.997) 1.997 36.876 ( 0.000 0.000 7.039) 7.039 36.975 ( 0.000 0.000 -3.751) 3.751 37.218 ( 0.000 0.000 -4.586) 4.586 37.551 ( -0.000 -0.000 3.271) 3.271 37.694 ( 0.000 0.000 -10.212) 10.212 37.789 ( 0.000 0.000 -5.869) 5.869 38.122 ( 0.000 0.000 -8.583) 8.583 38.283 ( 0.000 0.000 -11.033) 11.033 38.898 ( 0.000 0.000 10.618) 10.618 38.944 ( 0.000 0.000 8.803) 8.803 39.038 ( 0.000 0.000 3.424) 3.424 39.259 ( 0.000 0.000 2.559) 2.559 39.896 ( 0.000 0.000 11.221) 11.221 40.275 ( 0.000 0.000 1.537) 1.537 ======================= Grid point 94 (19/35) ======================= q-point: ( 0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( 7.397 12.812 17.166) 22.662 1.629 ( 8.127 14.077 16.884) 23.437 2.298 ( -2.711 -4.696 -0.286) 5.430 2.343 ( -1.585 -2.745 -1.966) 3.730 2.473 ( -1.012 -1.753 17.805) 17.919 2.631 ( -1.940 -3.360 7.896) 8.798 2.785 ( -4.365 -7.560 10.681) 13.795 2.792 ( -4.335 -7.509 9.742) 13.041 3.044 ( 1.390 2.407 2.408) 3.677 3.173 ( 4.616 7.995 1.251) 9.316 3.179 ( 7.218 12.502 9.859) 17.482 3.320 ( -0.551 -0.954 2.409) 2.649 3.453 ( 0.605 1.047 1.171) 1.684 3.534 ( 5.045 8.738 6.234) 11.860 3.875 ( -0.664 -1.150 -4.205) 4.410 3.906 ( -0.679 -1.177 2.600) 2.933 3.980 ( 0.759 1.315 -6.750) 6.918 4.041 ( 1.504 2.605 6.099) 6.800 4.137 ( 2.664 4.614 5.114) 7.385 4.181 ( 0.033 0.058 2.259) 2.260 4.323 ( 0.832 1.440 -2.501) 3.003 4.492 ( 1.413 2.448 0.181) 2.832 4.495 ( -1.181 -2.045 2.278) 3.281 4.541 ( -0.096 -0.167 -1.510) 1.522 4.689 ( 1.189 2.060 2.882) 3.737 4.733 ( 0.354 0.614 6.943) 6.979 4.830 ( 2.021 3.500 5.525) 6.845 4.937 ( 1.699 2.944 6.837) 7.635 4.985 ( 5.026 8.705 -2.682) 10.404 5.154 ( 4.313 7.471 3.914) 9.473 5.222 ( -1.465 -2.537 -10.951) 11.336 5.252 ( 3.102 5.374 3.246) 7.003 5.537 ( -0.410 -0.711 -1.009) 1.300 5.622 ( -1.088 -1.885 -3.540) 4.156 5.627 ( 1.142 1.978 -3.598) 4.261 5.677 ( 0.539 0.934 2.231) 2.478 5.757 ( 2.002 3.468 -1.061) 4.143 5.820 ( -1.538 -2.664 -3.489) 4.651 5.825 ( 0.135 0.234 -1.379) 1.406 5.931 ( -1.519 -2.631 -1.600) 3.433 6.031 ( 2.523 4.369 -3.970) 6.420 6.045 ( -2.492 -4.316 2.400) 5.531 6.162 ( -1.070 -1.854 4.688) 5.153 6.287 ( 0.232 0.401 2.355) 2.400 6.376 ( 0.518 0.898 3.994) 4.126 6.452 ( -2.867 -4.966 0.377) 5.747 6.558 ( -1.234 -2.138 1.486) 2.881 6.616 ( -1.678 -2.907 0.380) 3.378 6.756 ( -2.463 -4.266 -2.189) 5.391 6.764 ( 0.561 0.971 2.066) 2.350 6.875 ( -1.120 -1.940 -2.939) 3.695 6.933 ( -4.894 -8.477 -2.103) 10.011 6.984 ( -0.006 -0.011 -0.782) 0.782 7.055 ( -2.766 -4.792 -0.904) 5.606 7.087 ( -2.450 -4.244 -0.725) 4.953 7.217 ( -0.837 -1.451 -5.387) 5.641 7.270 ( -0.735 -1.274 0.039) 1.471 7.325 ( 1.398 2.421 -9.618) 10.016 7.438 ( 2.724 4.718 -4.313) 6.949 7.499 ( -2.451 -4.245 3.167) 5.836 7.640 ( 0.036 0.063 -4.207) 4.207 7.645 ( 1.051 1.820 4.833) 5.270 7.773 ( -1.834 -3.176 1.841) 4.104 7.831 ( -0.332 -0.574 3.913) 3.968 7.923 ( 0.302 0.523 -0.619) 0.864 8.036 ( 0.838 1.451 3.291) 3.693 8.103 ( -0.602 -1.043 1.829) 2.190 8.126 ( 0.695 1.203 1.816) 2.287 8.253 ( 0.577 0.999 3.674) 3.851 8.350 ( -1.254 -2.173 3.364) 4.197 8.541 ( 0.292 0.506 2.469) 2.537 8.601 ( -0.463 -0.803 7.376) 7.434 8.761 ( -0.452 -0.784 3.294) 3.416 8.785 ( -1.426 -2.469 4.835) 5.613 8.825 ( 0.717 1.242 0.637) 1.569 8.936 ( -0.404 -0.701 -0.728) 1.088 9.030 ( -2.111 -3.657 0.677) 4.276 9.072 ( 4.192 7.260 11.824) 14.495 9.211 ( 0.601 1.040 2.600) 2.864 9.350 ( -6.605 -11.440 6.866) 14.888 9.395 ( 1.655 2.867 0.753) 3.395 9.668 ( -0.276 -0.478 -4.200) 4.236 9.842 ( 0.467 0.809 -0.464) 1.043 9.884 ( 3.284 5.689 -5.559) 8.606 10.076 ( -1.806 -3.128 6.939) 7.823 10.341 ( -2.031 -3.518 -0.786) 4.138 10.416 ( 1.309 2.268 6.369) 6.887 10.520 ( -0.557 -0.965 0.263) 1.144 10.691 ( -1.865 -3.230 1.332) 3.960 10.876 ( 1.038 1.798 -0.110) 2.079 10.919 ( -2.950 -5.110 0.038) 5.900 11.032 ( -3.222 -5.581 -4.001) 7.585 11.126 ( -3.212 -5.563 -4.116) 7.630 11.452 ( 3.458 5.989 -12.422) 14.217 11.472 ( 3.915 6.781 -8.417) 11.496 11.710 ( 4.478 7.756 -22.491) 24.209 16.378 ( 0.613 1.062 4.015) 4.198 16.403 ( 0.897 1.553 4.251) 4.613 16.588 ( -1.164 -2.016 2.630) 3.512 16.614 ( -1.537 -2.662 3.136) 4.391 16.745 ( 0.500 0.865 0.540) 1.136 16.766 ( 0.316 0.547 0.253) 0.680 16.864 ( -0.316 -0.548 1.388) 1.526 16.869 ( -0.153 -0.264 0.184) 0.357 17.219 ( 1.461 2.530 -3.365) 4.456 17.386 ( 0.205 0.356 -6.306) 6.320 17.439 ( -0.962 -1.666 -6.178) 6.470 17.482 ( 0.637 1.103 -6.455) 6.580 17.535 ( -1.738 -3.011 -8.157) 8.867 17.568 ( -0.581 -1.006 -8.626) 8.704 18.162 ( 1.192 2.064 1.830) 3.005 18.331 ( -1.245 -2.157 -1.418) 2.866 18.501 ( -0.536 -0.929 3.708) 3.860 18.592 ( 2.038 3.531 3.146) 5.149 18.826 ( -0.362 -0.628 -1.987) 2.116 18.826 ( 0.694 1.202 -3.391) 3.665 19.886 ( 0.247 0.428 0.548) 0.738 19.912 ( -0.265 -0.459 0.045) 0.531 19.960 ( 0.885 1.534 0.283) 1.793 20.060 ( 3.716 6.436 -5.060) 8.991 20.305 ( 0.177 0.306 -2.628) 2.652 20.419 ( -1.046 -1.812 -4.478) 4.943 21.147 ( -0.629 -1.089 6.542) 6.661 21.245 ( 0.412 0.714 4.354) 4.432 21.357 ( -1.966 -3.406 5.946) 7.129 21.777 ( -0.191 -0.331 -4.346) 4.363 26.687 ( -0.076 -0.132 -0.409) 0.436 26.720 ( -0.356 -0.616 -1.312) 1.492 27.147 ( -0.322 -0.557 1.352) 1.497 27.255 ( 0.187 0.324 -1.159) 1.218 27.387 ( -0.015 -0.026 0.841) 0.841 27.404 ( -0.085 -0.147 0.592) 0.616 27.440 ( 0.443 0.767 0.297) 0.934 27.450 ( 1.001 1.734 0.024) 2.002 27.567 ( -0.028 -0.048 1.382) 1.383 27.691 ( -1.737 -3.009 -0.832) 3.572 35.655 ( 1.319 2.284 -0.705) 2.730 35.681 ( 0.967 1.675 -2.076) 2.837 35.708 ( 2.072 3.589 -0.433) 4.167 35.861 ( 1.939 3.359 -6.934) 7.945 36.339 ( 0.067 0.116 0.655) 0.669 36.502 ( -2.129 -3.687 -2.606) 4.992 36.835 ( 1.428 2.474 6.556) 7.151 36.878 ( 3.313 5.738 -1.179) 6.730 37.251 ( -1.236 -2.141 -2.701) 3.662 37.416 ( 3.562 6.169 -0.294) 7.130 37.814 ( -3.084 -5.342 -5.912) 8.544 37.840 ( -1.817 -3.148 -9.427) 10.103 38.148 ( -0.104 -0.180 -8.859) 8.861 38.238 ( 1.000 1.732 -10.734) 10.918 38.895 ( -0.915 -1.585 11.351) 11.498 38.966 ( -0.668 -1.156 8.358) 8.464 39.161 ( -1.176 -2.036 5.698) 6.164 39.185 ( -0.360 -0.624 3.357) 3.433 39.854 ( 2.643 4.578 9.904) 11.227 40.333 ( -2.718 -4.708 0.339) 5.447 ======================= Grid point 95 (20/35) ======================= q-point: ( 0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( 3.185 8.099 9.120) 12.605 1.877 ( 9.107 5.269 8.149) 13.308 2.230 ( -1.133 0.205 7.348) 7.438 2.303 ( -4.915 0.235 3.904) 6.281 2.392 ( -2.795 -2.952 4.643) 6.171 2.558 ( -3.354 -1.361 13.807) 14.273 2.655 ( -1.521 -3.918 13.331) 13.978 2.701 ( 0.564 -7.881 12.630) 14.898 3.087 ( -0.211 3.703 -0.209) 3.715 3.280 ( 1.201 3.161 -2.436) 4.167 3.318 ( 0.236 1.091 -0.743) 1.341 3.337 ( 3.760 4.231 0.517) 5.683 3.423 ( -3.426 -1.437 -0.744) 3.789 3.725 ( 7.407 5.544 7.301) 11.786 3.839 ( -3.404 -0.978 2.381) 4.268 3.897 ( 0.636 -0.863 7.777) 7.851 3.998 ( -0.133 1.773 -5.723) 5.992 4.103 ( 2.907 2.651 4.318) 5.841 4.165 ( -3.579 3.691 4.039) 6.538 4.233 ( 2.590 2.362 6.480) 7.367 4.383 ( 3.384 2.842 0.306) 4.430 4.446 ( -1.784 -1.656 3.643) 4.382 4.500 ( 1.019 -3.856 2.101) 4.508 4.532 ( -4.263 3.303 1.659) 5.642 4.705 ( 1.059 -0.246 4.689) 4.813 4.787 ( 6.485 -4.584 8.183) 11.403 4.905 ( 2.929 0.487 8.159) 8.682 5.023 ( 4.880 6.982 1.386) 8.630 5.093 ( 0.960 0.851 -6.239) 6.370 5.157 ( -4.110 -0.456 -4.146) 5.856 5.237 ( 4.752 -2.413 -4.619) 7.053 5.452 ( 5.194 10.459 -1.697) 11.801 5.534 ( -1.763 3.604 0.209) 4.017 5.586 ( -2.508 2.028 -4.798) 5.782 5.654 ( 0.251 1.595 -4.219) 4.517 5.678 ( -3.527 0.727 -2.073) 4.155 5.744 ( -3.550 -1.684 2.123) 4.466 5.779 ( 4.561 -3.597 -0.867) 5.873 5.838 ( 1.496 -4.720 -1.886) 5.298 5.892 ( 0.546 -3.405 -0.556) 3.493 6.007 ( -2.245 3.504 -1.952) 4.596 6.062 ( 0.100 1.258 5.361) 5.508 6.146 ( -2.849 3.831 0.282) 4.782 6.324 ( 2.349 -0.446 0.753) 2.506 6.348 ( -2.182 -1.943 -0.948) 3.071 6.379 ( -1.354 -2.730 -0.856) 3.166 6.474 ( -4.039 -2.114 -2.391) 5.148 6.557 ( 0.961 -6.540 0.257) 6.615 6.724 ( -1.040 1.731 0.028) 2.019 6.746 ( -0.904 -0.946 -1.235) 1.799 6.835 ( 0.976 -0.712 -0.195) 1.224 6.872 ( 0.385 -1.897 0.407) 1.978 6.938 ( -3.907 -1.310 1.297) 4.320 6.980 ( -0.807 -2.122 1.788) 2.890 7.074 ( 1.073 -0.077 -0.874) 1.387 7.157 ( -1.942 -2.311 -2.520) 3.932 7.216 ( -5.509 1.985 0.002) 5.855 7.353 ( 0.161 -1.619 4.752) 5.023 7.440 ( 0.508 -0.322 0.610) 0.857 7.527 ( 3.425 0.336 -2.373) 4.180 7.616 ( -2.024 2.470 -2.437) 4.017 7.680 ( 0.054 -2.308 -2.847) 3.665 7.731 ( 1.234 0.039 -1.552) 1.983 7.816 ( 2.739 -7.573 0.614) 8.077 7.923 ( -0.923 1.590 -4.304) 4.680 7.997 ( -1.107 -3.961 -0.151) 4.116 8.128 ( -0.575 1.601 5.147) 5.421 8.191 ( 5.991 1.408 5.404) 8.190 8.273 ( -0.228 -1.181 5.174) 5.312 8.384 ( 2.109 6.053 6.824) 9.362 8.517 ( -5.757 2.641 5.618) 8.466 8.616 ( 3.342 -2.135 5.993) 7.187 8.688 ( -4.137 2.242 3.109) 5.640 8.787 ( 0.197 -3.401 -0.749) 3.488 8.834 ( 5.300 -3.695 2.679) 6.994 8.927 ( -2.978 -3.323 3.237) 5.513 8.971 ( 0.297 0.654 -0.346) 0.797 9.099 ( -5.089 -4.121 4.395) 7.887 9.198 ( 1.998 7.625 11.359) 13.826 9.275 ( -3.796 3.223 11.654) 12.674 9.464 ( 1.577 4.252 -6.564) 7.978 9.671 ( 1.613 -3.881 -4.705) 6.309 9.816 ( -0.171 -3.204 2.588) 4.122 9.932 ( 2.292 -3.219 -1.589) 4.259 10.156 ( 4.390 9.781 -1.793) 10.870 10.297 ( -6.145 3.135 -3.845) 7.898 10.446 ( 0.034 0.890 2.436) 2.594 10.501 ( 2.596 -2.085 0.480) 3.364 10.623 ( -3.009 -1.164 1.784) 3.686 10.798 ( -5.065 -4.656 -1.177) 6.980 10.894 ( 3.355 -6.021 1.997) 7.176 10.990 ( 0.932 0.108 -2.157) 2.352 11.035 ( -1.429 -4.057 0.183) 4.305 11.545 ( 0.484 5.502 -11.961) 13.174 11.572 ( 0.570 5.792 -14.844) 15.944 11.777 ( 2.056 -2.429 -18.747) 19.015 16.403 ( 1.153 0.993 4.286) 4.548 16.424 ( 0.741 -0.537 3.921) 4.026 16.552 ( -1.918 0.835 2.392) 3.178 16.563 ( -1.429 -1.848 3.854) 4.507 16.761 ( 0.542 0.148 1.746) 1.834 16.777 ( 1.287 -1.238 1.870) 2.585 16.859 ( -0.284 0.609 0.282) 0.729 16.864 ( -0.683 0.494 -0.741) 1.122 17.278 ( 2.141 2.336 -6.997) 7.681 17.378 ( -2.187 0.415 -5.867) 6.275 17.427 ( 2.410 -1.533 -6.590) 7.183 17.472 ( -1.466 -3.544 -7.478) 8.404 17.511 ( 0.558 1.777 -7.029) 7.272 17.545 ( -1.622 -0.050 -8.150) 8.310 18.205 ( 1.379 2.121 1.054) 2.741 18.286 ( -1.648 -1.862 -0.321) 2.507 18.489 ( 0.410 -1.346 3.746) 4.002 18.657 ( 0.864 4.037 2.432) 4.791 18.799 ( -0.400 -2.687 -0.392) 2.745 18.844 ( 0.134 0.853 -3.795) 3.892 19.894 ( 0.302 0.298 0.359) 0.556 19.903 ( -0.172 -0.538 0.174) 0.591 19.984 ( 0.493 0.765 0.599) 1.089 20.153 ( 1.243 3.767 -6.199) 7.360 20.320 ( 1.367 0.612 -3.386) 3.702 20.377 ( -1.617 -2.224 -4.579) 5.341 21.130 ( -0.383 -0.458 9.189) 9.208 21.262 ( 0.746 0.765 4.908) 5.023 21.305 ( -1.303 -1.732 5.143) 5.581 21.772 ( -0.085 -0.201 -4.654) 4.659 26.688 ( 0.098 0.292 -0.761) 0.821 26.708 ( -0.272 -0.596 -1.194) 1.362 27.139 ( -0.115 -0.312 1.363) 1.403 27.260 ( 0.107 0.168 -1.488) 1.501 27.387 ( 0.226 -0.222 1.061) 1.108 27.396 ( -0.236 -0.456 0.674) 0.847 27.449 ( -1.042 2.331 0.229) 2.563 27.498 ( 2.400 0.798 -0.162) 2.534 27.567 ( 0.197 -0.162 0.871) 0.908 27.632 ( -1.767 -2.541 -0.425) 3.124 35.691 ( -0.779 3.765 -1.151) 4.014 35.707 ( -0.083 1.718 -2.246) 2.829 35.787 ( 4.538 1.392 -0.697) 4.798 35.865 ( -1.257 -2.886 -3.842) 4.967 36.354 ( 0.694 1.390 -0.778) 1.737 36.437 ( -1.713 -2.669 -2.362) 3.955 36.872 ( 0.872 0.926 7.278) 7.388 36.987 ( 2.304 5.593 -3.959) 7.230 37.198 ( -0.925 -4.280 -4.276) 6.121 37.535 ( 3.906 4.901 1.521) 6.449 37.706 ( -3.512 -4.924 -3.750) 7.117 37.790 ( -1.088 -1.658 -9.963) 10.159 38.148 ( -1.182 2.192 -8.814) 9.159 38.256 ( 1.418 -1.795 -10.489) 10.736 38.909 ( 1.044 2.845 10.266) 10.704 38.952 ( -0.513 0.182 7.035) 7.056 39.078 ( -5.099 -0.182 4.760) 6.978 39.195 ( 3.591 -5.204 3.618) 7.285 39.945 ( 0.306 7.399 9.221) 11.827 40.244 ( -0.872 -6.131 2.481) 6.672 ======================= Grid point 101 (21/35) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( -2.284 -3.955 5.100) 6.846 1.871 ( 2.284 3.955 5.100) 6.846 2.286 ( -0.000 -0.000 17.618) 17.618 2.330 ( -0.891 -1.543 -0.999) 2.043 2.330 ( 0.891 1.543 -0.999) 2.043 2.547 ( -0.000 -0.000 15.902) 15.902 2.603 ( -0.442 -0.766 15.832) 15.857 2.603 ( 0.442 0.766 15.832) 15.857 3.135 ( -0.000 -0.000 -3.977) 3.977 3.314 ( -0.490 -0.849 -2.407) 2.599 3.314 ( 0.490 0.849 -2.407) 2.599 3.397 ( -1.298 -2.248 -0.589) 2.662 3.397 ( 1.298 2.248 -0.589) 2.662 3.743 ( -0.000 -0.000 -0.236) 0.236 3.884 ( -0.709 -1.229 9.302) 9.410 3.884 ( 0.709 1.229 9.302) 9.410 4.017 ( -0.000 -0.000 -7.327) 7.327 4.115 ( -0.000 -0.000 3.701) 3.701 4.243 ( -0.950 -1.645 7.892) 8.117 4.243 ( 0.950 1.645 7.892) 8.117 4.404 ( -0.000 -0.000 0.002) 0.002 4.439 ( -0.947 -1.640 3.963) 4.392 4.439 ( 0.947 1.640 3.963) 4.392 4.639 ( -0.000 -0.000 4.115) 4.115 4.686 ( -0.680 -1.177 4.359) 4.566 4.686 ( 0.680 1.177 4.359) 4.566 4.907 ( -0.000 -0.000 9.964) 9.964 5.078 ( -0.000 -0.000 -9.696) 9.696 5.147 ( -1.570 -2.719 -3.780) 4.913 5.147 ( 1.570 2.719 -3.780) 4.913 5.164 ( 0.000 0.000 -0.441) 0.441 5.562 ( -1.933 -3.349 3.193) 5.014 5.562 ( 1.933 3.349 3.193) 5.014 5.637 ( -0.000 -0.000 -6.324) 6.324 5.699 ( -0.000 -0.000 -4.528) 4.528 5.700 ( 0.000 0.000 -6.398) 6.398 5.711 ( -2.669 -4.623 -2.037) 5.714 5.711 ( 2.669 4.623 -2.037) 5.714 5.814 ( -1.904 -3.297 -0.237) 3.814 5.814 ( 1.904 3.297 -0.237) 3.814 6.070 ( -0.000 -0.000 6.487) 6.487 6.136 ( -3.055 -5.291 1.385) 6.265 6.136 ( 3.055 5.291 1.385) 6.265 6.316 ( -1.137 -1.970 -5.167) 5.645 6.316 ( 1.137 1.970 -5.167) 5.645 6.340 ( -0.000 -0.000 4.611) 4.611 6.478 ( -1.211 -2.098 -1.361) 2.779 6.478 ( 1.211 2.098 -1.361) 2.779 6.737 ( -0.494 -0.856 -2.865) 3.030 6.737 ( 0.494 0.856 -2.865) 3.030 6.824 ( -0.000 -0.000 -2.716) 2.716 6.903 ( -0.197 -0.342 5.391) 5.405 6.903 ( 0.197 0.342 5.391) 5.405 6.919 ( 0.000 0.000 4.030) 4.030 7.122 ( -0.580 -1.004 -3.373) 3.566 7.122 ( 0.580 1.004 -3.373) 3.566 7.244 ( -0.000 -0.000 0.452) 0.452 7.332 ( -0.000 -0.000 9.055) 9.055 7.494 ( -1.955 -3.386 -1.088) 4.058 7.494 ( 1.955 3.386 -1.088) 4.058 7.511 ( -0.000 -0.000 6.957) 6.957 7.684 ( -0.000 -0.000 -13.190) 13.190 7.762 ( -1.091 -1.890 0.345) 2.210 7.762 ( 1.091 1.890 0.345) 2.210 7.939 ( -0.517 -0.895 -4.138) 4.265 7.939 ( 0.517 0.895 -4.138) 4.265 8.205 ( -1.441 -2.496 4.377) 5.241 8.205 ( 1.441 2.496 4.377) 5.241 8.207 ( 0.000 0.000 9.769) 9.769 8.454 ( -0.000 -0.000 10.008) 10.008 8.572 ( -1.234 -2.138 4.161) 4.839 8.572 ( 1.234 2.138 4.161) 4.839 8.735 ( -0.000 -0.000 -2.456) 2.456 8.769 ( -2.770 -4.798 7.190) 9.077 8.769 ( 2.770 4.798 7.190) 9.077 8.845 ( -0.000 -0.000 -2.161) 2.161 9.034 ( -1.703 -2.949 0.813) 3.501 9.034 ( 1.703 2.949 0.813) 3.501 9.295 ( -1.045 -1.810 11.864) 12.047 9.295 ( 1.045 1.810 11.864) 12.047 9.573 ( -3.467 -6.004 -5.733) 8.996 9.573 ( 3.467 6.004 -5.733) 8.996 9.764 ( -0.000 -0.000 1.965) 1.965 9.895 ( -0.000 -0.000 -1.040) 1.040 10.320 ( -0.000 -0.000 -3.837) 3.837 10.388 ( -2.035 -3.524 -1.686) 4.405 10.388 ( 2.035 3.524 -1.686) 4.405 10.416 ( 0.000 0.000 -2.047) 2.047 10.710 ( -4.174 -7.229 0.094) 8.348 10.710 ( 4.174 7.229 0.094) 8.348 10.776 ( -0.000 -0.000 3.910) 3.910 11.001 ( -0.278 -0.482 1.324) 1.436 11.001 ( 0.278 0.482 1.324) 1.436 11.630 ( -0.047 -0.082 -15.413) 15.413 11.630 ( 0.047 0.082 -15.413) 15.413 11.719 ( 0.000 0.000 -15.235) 15.235 16.415 ( -0.108 -0.187 3.748) 3.754 16.415 ( 0.108 0.187 3.748) 3.754 16.541 ( -0.000 -0.000 5.290) 5.290 16.569 ( -0.000 -0.000 2.669) 2.669 16.761 ( -0.062 -0.107 1.700) 1.705 16.761 ( 0.062 0.107 1.700) 1.705 16.869 ( -0.081 -0.140 -0.464) 0.491 16.869 ( 0.081 0.140 -0.464) 0.491 17.303 ( -0.000 -0.000 -8.644) 8.644 17.402 ( -0.849 -1.470 -5.819) 6.061 17.402 ( 0.849 1.470 -5.819) 6.061 17.421 ( 0.000 0.000 -7.151) 7.151 17.537 ( -0.436 -0.755 -7.813) 7.862 17.537 ( 0.436 0.755 -7.813) 7.862 18.247 ( -1.147 -1.986 0.297) 2.312 18.247 ( 1.147 1.986 0.297) 2.312 18.474 ( -0.000 -0.000 4.188) 4.188 18.735 ( -2.048 -3.547 1.156) 4.255 18.735 ( 2.048 3.547 1.156) 4.255 18.853 ( -0.000 -0.000 -4.063) 4.063 19.898 ( -0.044 -0.076 0.228) 0.245 19.898 ( 0.044 0.076 0.228) 0.245 19.991 ( -0.000 -0.000 0.773) 0.773 20.196 ( -0.000 -0.000 -6.743) 6.743 20.338 ( -0.790 -1.368 -3.926) 4.232 20.338 ( 0.790 1.368 -3.926) 4.232 21.126 ( -0.000 -0.000 10.032) 10.032 21.279 ( -0.569 -0.985 4.901) 5.031 21.279 ( 0.569 0.985 4.901) 5.031 21.769 ( -0.000 -0.000 -4.778) 4.778 26.697 ( -0.296 -0.512 -1.017) 1.177 26.697 ( 0.296 0.512 -1.017) 1.177 27.136 ( -0.000 -0.000 1.380) 1.380 27.261 ( -0.000 -0.000 -1.603) 1.603 27.388 ( -0.158 -0.273 0.922) 0.974 27.388 ( 0.158 0.273 0.922) 0.974 27.492 ( -0.848 -1.469 -0.060) 1.697 27.492 ( 0.848 1.469 -0.060) 1.697 27.564 ( -0.000 -0.000 0.687) 0.687 27.602 ( -0.000 -0.000 -0.171) 0.171 35.728 ( -0.000 -0.000 -2.490) 2.490 35.761 ( -0.000 -0.000 -4.105) 4.105 35.799 ( -0.710 -1.230 -0.212) 1.436 35.799 ( 0.710 1.230 -0.212) 1.436 36.389 ( -1.187 -2.055 -1.943) 3.067 36.389 ( 1.187 2.055 -1.943) 3.067 36.881 ( -0.000 -0.000 7.720) 7.720 37.098 ( -3.091 -5.353 -4.746) 7.793 37.098 ( 3.091 5.353 -4.746) 7.793 37.620 ( -2.228 -3.859 1.387) 4.667 37.620 ( 2.228 3.859 1.387) 4.667 37.772 ( -0.000 -0.000 -13.211) 13.211 38.203 ( -1.697 -2.939 -9.389) 9.984 38.203 ( 1.697 2.939 -9.389) 9.984 38.955 ( -0.000 -0.000 5.365) 5.365 38.957 ( -0.000 -0.000 9.895) 9.895 39.100 ( -1.753 -3.037 4.628) 5.807 39.100 ( 1.753 3.037 4.628) 5.807 40.102 ( -4.409 -7.636 5.670) 10.483 40.102 ( 4.409 7.636 5.670) 10.483 ======================= Grid point 129 (22/35) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( 0.000 0.000 21.689) 21.689 1.745 ( 0.000 -0.000 21.689) 21.689 2.280 ( 0.000 -0.000 -7.913) 7.913 2.280 ( 0.000 0.000 -7.913) 7.913 2.814 ( -0.000 0.000 6.436) 6.436 2.814 ( 0.000 0.000 6.436) 6.436 3.089 ( 0.000 0.000 9.424) 9.424 3.198 ( 0.000 -0.000 9.649) 9.649 3.206 ( 0.000 0.000 26.002) 26.002 3.254 ( 0.000 0.000 -9.968) 9.968 3.254 ( 0.000 -0.000 -9.968) 9.968 3.257 ( 0.000 -0.000 12.785) 12.785 3.257 ( -0.000 0.000 12.785) 12.785 3.383 ( -0.000 -0.000 -3.546) 3.546 3.715 ( 0.000 -0.000 -10.193) 10.193 3.715 ( -0.000 -0.000 -10.193) 10.193 3.896 ( 0.000 -0.000 -1.558) 1.558 4.069 ( 0.000 0.000 6.655) 6.655 4.150 ( 0.000 0.000 5.818) 5.818 4.154 ( 0.000 0.000 -5.099) 5.099 4.354 ( 0.000 0.000 0.309) 0.309 4.354 ( 0.000 0.000 0.309) 0.309 4.428 ( 0.000 -0.000 -3.006) 3.006 4.428 ( 0.000 -0.000 -3.006) 3.006 4.823 ( -0.000 0.000 1.209) 1.209 4.876 ( 0.000 0.000 7.232) 7.232 4.876 ( 0.000 0.000 7.232) 7.232 4.946 ( 0.000 0.000 15.351) 15.351 5.057 ( 0.000 0.000 7.709) 7.709 5.057 ( 0.000 -0.000 7.709) 7.709 5.061 ( 0.000 0.000 -12.570) 12.570 5.393 ( 0.000 -0.000 -5.197) 5.197 5.393 ( 0.000 0.000 -5.197) 5.197 5.444 ( 0.000 -0.000 -5.807) 5.807 5.625 ( 0.000 -0.000 -6.424) 6.424 5.625 ( 0.000 0.000 -6.424) 6.424 5.639 ( -0.000 0.000 12.197) 12.197 5.838 ( 0.000 0.000 2.141) 2.141 5.838 ( 0.000 0.000 2.141) 2.141 5.920 ( 0.000 -0.000 -1.189) 1.189 5.920 ( 0.000 -0.000 -1.189) 1.189 6.204 ( -0.000 0.000 -2.495) 2.495 6.412 ( 0.000 -0.000 12.311) 12.311 6.412 ( 0.000 -0.000 12.311) 12.311 6.510 ( -0.000 -0.000 6.441) 6.441 6.660 ( 0.000 0.000 1.211) 1.211 6.660 ( 0.000 0.000 1.211) 1.211 6.682 ( 0.000 0.000 -9.783) 9.783 6.728 ( 0.000 0.000 3.370) 3.370 6.728 ( 0.000 -0.000 3.370) 3.370 6.741 ( 0.000 0.000 -22.957) 22.957 6.748 ( -0.000 0.000 -5.694) 5.694 7.006 ( 0.000 -0.000 -8.003) 8.003 7.006 ( -0.000 0.000 -8.003) 8.003 7.103 ( 0.000 -0.000 1.572) 1.572 7.213 ( 0.000 0.000 -3.658) 3.658 7.235 ( 0.000 -0.000 0.331) 0.331 7.235 ( -0.000 0.000 0.331) 0.331 7.372 ( 0.000 -0.000 -6.926) 6.926 7.372 ( 0.000 0.000 -6.926) 6.926 7.595 ( 0.000 0.000 11.218) 11.218 7.854 ( -0.000 0.000 7.202) 7.202 7.854 ( 0.000 0.000 7.202) 7.202 7.931 ( 0.000 -0.000 0.756) 0.756 7.983 ( 0.000 -0.000 2.629) 2.629 7.983 ( 0.000 0.000 2.629) 2.629 8.238 ( -0.000 0.000 0.863) 0.863 8.238 ( 0.000 0.000 0.863) 0.863 8.360 ( 0.000 -0.000 -4.170) 4.170 8.360 ( 0.000 -0.000 -4.170) 4.170 8.367 ( 0.000 0.000 -2.440) 2.440 8.778 ( 0.000 0.000 -16.166) 16.166 8.860 ( 0.000 0.000 9.871) 9.871 8.860 ( 0.000 -0.000 9.871) 9.871 8.904 ( 0.000 -0.000 4.425) 4.425 8.904 ( -0.000 -0.000 4.425) 4.425 8.995 ( 0.000 0.000 1.366) 1.366 9.055 ( 0.000 -0.000 -1.467) 1.467 9.260 ( -0.000 -0.000 15.006) 15.006 9.495 ( 0.000 0.000 5.886) 5.886 9.590 ( -0.000 0.000 -3.690) 3.690 9.590 ( 0.000 -0.000 -3.690) 3.690 9.696 ( 0.000 0.000 -5.034) 5.034 9.696 ( -0.000 0.000 -5.034) 5.034 10.538 ( 0.000 -0.000 3.182) 3.182 10.538 ( 0.000 0.000 3.182) 3.182 10.557 ( 0.000 0.000 11.464) 11.464 10.719 ( 0.000 0.000 -3.506) 3.506 10.738 ( 0.000 0.000 -4.034) 4.034 10.738 ( -0.000 0.000 -4.034) 4.034 10.740 ( 0.000 0.000 -6.610) 6.610 11.013 ( -0.000 0.000 -10.527) 10.527 11.155 ( 0.000 0.000 1.084) 1.084 11.155 ( 0.000 0.000 1.084) 1.084 11.209 ( 0.000 -0.000 -4.411) 4.411 11.209 ( 0.000 -0.000 -4.411) 4.411 16.445 ( 0.000 -0.000 4.680) 4.680 16.445 ( 0.000 0.000 4.680) 4.680 16.642 ( -0.000 0.000 -4.463) 4.463 16.642 ( 0.000 0.000 -4.463) 4.463 16.778 ( 0.000 0.000 6.178) 6.178 16.778 ( 0.000 -0.000 6.178) 6.178 16.912 ( 0.000 0.000 1.014) 1.014 16.912 ( 0.000 0.000 1.014) 1.014 17.211 ( 0.000 0.000 0.368) 0.368 17.287 ( 0.000 0.000 -3.945) 3.945 17.358 ( 0.000 0.000 -4.556) 4.556 17.358 ( 0.000 0.000 -4.556) 4.556 17.418 ( 0.000 0.000 -8.168) 8.168 17.418 ( 0.000 -0.000 -8.168) 8.168 18.179 ( 0.000 0.000 3.270) 3.270 18.315 ( 0.000 0.000 -3.318) 3.318 18.596 ( -0.000 -0.000 3.787) 3.787 18.596 ( 0.000 0.000 3.787) 3.787 18.737 ( -0.000 0.000 -3.269) 3.269 18.737 ( 0.000 0.000 -3.269) 3.269 19.892 ( 0.000 0.000 0.778) 0.778 19.892 ( 0.000 -0.000 0.778) 0.778 19.917 ( 0.000 -0.000 -0.383) 0.383 19.917 ( -0.000 0.000 -0.383) 0.383 20.280 ( 0.000 0.000 -0.020) 0.020 20.369 ( 0.000 -0.000 -4.034) 4.034 21.239 ( -0.000 0.000 3.660) 3.660 21.289 ( 0.000 0.000 1.807) 1.807 21.529 ( 0.000 0.000 3.385) 3.385 21.697 ( 0.000 -0.000 -4.840) 4.840 26.695 ( -0.000 -0.000 -0.006) 0.006 26.710 ( 0.000 0.000 -0.867) 0.867 27.188 ( 0.000 0.000 1.219) 1.219 27.230 ( -0.000 -0.000 -0.947) 0.947 27.401 ( -0.000 0.000 0.912) 0.912 27.401 ( -0.000 -0.000 0.912) 0.912 27.430 ( 0.000 0.000 -0.472) 0.472 27.430 ( 0.000 -0.000 -0.472) 0.472 27.620 ( 0.000 -0.000 2.683) 2.683 27.721 ( 0.000 -0.000 -2.084) 2.084 35.609 ( 0.000 -0.000 -0.313) 0.313 35.609 ( 0.000 0.000 -0.313) 0.313 35.617 ( 0.000 -0.000 -1.192) 1.192 35.617 ( -0.000 0.000 -1.192) 1.192 36.406 ( 0.000 0.000 3.007) 3.007 36.534 ( 0.000 0.000 -3.121) 3.121 36.893 ( 0.000 -0.000 7.387) 7.387 36.893 ( 0.000 0.000 7.387) 7.387 37.207 ( 0.000 0.000 -6.265) 6.265 37.207 ( 0.000 -0.000 -6.265) 6.265 37.801 ( 0.000 -0.000 -1.642) 1.642 37.801 ( -0.000 -0.000 -1.642) 1.642 37.990 ( -0.000 0.000 -8.593) 8.593 37.990 ( 0.000 0.000 -8.593) 8.593 39.184 ( 0.000 0.000 6.569) 6.569 39.184 ( 0.000 -0.000 6.569) 6.569 39.256 ( 0.000 -0.000 2.980) 2.980 39.256 ( -0.000 0.000 2.980) 2.980 39.974 ( 0.000 -0.000 10.129) 10.129 40.322 ( -0.000 -0.000 -6.858) 6.858 ======================= Grid point 130 (23/35) ======================= q-point: ( 0.17 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( 3.872 2.235 18.774) 19.299 1.821 ( 6.492 3.748 17.962) 19.463 2.257 ( -2.012 -1.161 -6.618) 7.014 2.281 ( 0.142 0.082 -6.922) 6.924 2.802 ( -0.679 -0.392 8.014) 8.053 2.827 ( -0.143 -0.083 8.735) 8.736 3.036 ( -8.580 -4.954 6.870) 12.056 3.077 ( -4.821 -2.784 4.432) 7.116 3.149 ( -3.581 -2.068 8.341) 9.310 3.150 ( 2.162 1.248 4.401) 5.060 3.263 ( 2.217 1.280 5.267) 5.856 3.351 ( -1.966 -1.135 -2.879) 3.667 3.444 ( 6.496 3.751 3.243) 8.172 3.504 ( 13.075 7.549 8.237) 17.199 3.709 ( 1.205 0.695 -9.039) 9.145 3.781 ( 4.340 2.506 -7.697) 9.184 3.906 ( 2.216 1.279 1.351) 2.893 4.143 ( 4.322 2.495 4.947) 7.027 4.159 ( 0.376 0.217 -3.837) 3.862 4.167 ( 1.724 0.995 5.837) 6.167 4.339 ( 0.021 0.012 2.555) 2.555 4.412 ( 5.627 3.249 0.175) 6.499 4.461 ( 3.045 1.758 -2.544) 4.340 4.489 ( 4.895 2.826 -2.045) 6.010 4.762 ( -1.512 -0.873 0.909) 1.969 4.827 ( -3.927 -2.267 8.149) 9.326 4.867 ( -1.223 -0.706 5.966) 6.131 4.957 ( -2.899 -1.674 -3.773) 5.044 5.026 ( 7.068 4.081 1.549) 8.308 5.101 ( 0.385 0.222 2.872) 2.906 5.170 ( 5.339 3.083 14.251) 15.527 5.345 ( -3.628 -2.095 -1.624) 4.493 5.449 ( 3.876 2.238 -6.960) 8.275 5.456 ( 0.809 0.467 -5.166) 5.249 5.608 ( -1.590 -0.918 -6.185) 6.451 5.657 ( 1.283 0.741 8.299) 8.430 5.681 ( 4.324 2.497 -6.018) 7.820 5.821 ( -1.270 -0.733 2.211) 2.653 5.858 ( 1.254 0.724 1.700) 2.234 5.905 ( -1.248 -0.720 -0.837) 1.666 5.922 ( 0.908 0.524 -1.017) 1.460 6.180 ( -1.326 -0.766 -0.031) 1.532 6.364 ( -5.448 -3.145 9.706) 11.566 6.416 ( -1.436 -0.829 6.969) 7.163 6.441 ( -2.933 -1.693 5.153) 6.166 6.571 ( -7.261 -4.192 0.013) 8.385 6.586 ( -1.824 -1.053 -0.782) 2.247 6.672 ( -2.086 -1.204 -4.860) 5.424 6.701 ( 0.113 0.065 -1.261) 1.268 6.748 ( 0.967 0.558 -11.219) 11.274 6.829 ( 5.125 2.959 -5.579) 8.133 6.842 ( 2.950 1.703 1.324) 3.655 7.017 ( -4.033 -2.329 0.806) 4.727 7.050 ( 1.433 0.827 -5.441) 5.687 7.065 ( 0.957 0.553 -4.877) 5.001 7.119 ( -2.434 -1.405 -4.119) 4.986 7.162 ( -4.696 -2.711 -1.817) 5.719 7.276 ( 1.864 1.076 0.340) 2.179 7.283 ( -4.850 -2.800 -5.884) 8.123 7.428 ( 2.698 1.558 -7.006) 7.668 7.660 ( 2.549 1.471 6.125) 6.796 7.790 ( -3.925 -2.266 7.828) 9.045 7.874 ( -7.713 -4.453 -0.563) 8.924 7.904 ( 3.183 1.838 6.021) 7.054 8.014 ( 2.748 1.586 0.215) 3.180 8.016 ( 2.543 1.468 2.114) 3.618 8.152 ( -4.613 -2.663 1.828) 5.631 8.233 ( -3.034 -1.752 -0.900) 3.618 8.237 ( 0.363 0.210 2.795) 2.826 8.375 ( 1.377 0.795 -3.027) 3.419 8.509 ( 5.313 3.068 0.197) 6.138 8.788 ( -4.788 -2.764 6.807) 8.769 8.803 ( -0.123 -0.071 -4.034) 4.037 8.865 ( -2.730 -1.576 0.739) 3.238 8.884 ( 2.015 1.163 7.921) 8.255 8.978 ( 7.257 4.190 -4.843) 9.679 8.998 ( -0.284 -0.164 2.945) 2.963 9.071 ( 0.484 0.279 0.451) 0.717 9.259 ( 0.244 0.141 12.294) 12.297 9.443 ( -5.134 -2.964 2.185) 6.318 9.593 ( 0.326 0.188 -0.903) 0.978 9.658 ( 6.013 3.472 -1.912) 7.201 9.674 ( -1.740 -1.005 -0.379) 2.045 9.763 ( 5.686 3.283 -3.755) 7.564 10.379 ( -14.494 -8.368 4.689) 17.381 10.458 ( -8.862 -5.116 -0.016) 10.233 10.512 ( -2.365 -1.366 3.010) 4.064 10.566 ( 0.878 0.507 9.935) 9.987 10.720 ( -1.841 -1.063 -4.639) 5.103 10.763 ( 3.767 2.175 -3.015) 5.292 10.956 ( -4.581 -2.645 -6.531) 8.404 10.991 ( 6.734 3.888 -14.747) 16.672 11.113 ( -2.672 -1.542 -0.358) 3.106 11.143 ( 0.991 0.572 2.232) 2.509 11.256 ( 2.813 1.624 -5.540) 6.422 11.309 ( 6.943 4.009 -6.518) 10.332 16.453 ( 0.765 0.442 4.739) 4.820 16.462 ( 1.466 0.847 4.547) 4.852 16.633 ( -1.007 -0.581 -3.084) 3.296 16.640 ( -0.338 -0.195 -3.610) 3.631 16.779 ( 0.297 0.171 4.898) 4.910 16.784 ( 0.614 0.354 5.586) 5.630 16.903 ( -0.836 -0.483 0.898) 1.319 16.904 ( -0.753 -0.435 0.995) 1.322 17.189 ( -1.606 -0.927 -0.004) 1.854 17.277 ( -0.742 -0.428 -4.586) 4.665 17.349 ( -0.801 -0.463 -4.514) 4.608 17.358 ( 0.031 0.018 -4.722) 4.722 17.404 ( -1.140 -0.658 -7.778) 7.888 17.409 ( -0.712 -0.411 -7.808) 7.851 18.187 ( 0.807 0.466 2.943) 3.087 18.309 ( -0.611 -0.353 -2.893) 2.978 18.590 ( -0.484 -0.280 3.939) 3.979 18.619 ( 2.055 1.187 3.813) 4.491 18.742 ( 0.364 0.210 -3.627) 3.652 18.761 ( 1.746 1.008 -3.260) 3.833 19.894 ( 0.169 0.098 0.703) 0.729 19.916 ( -0.119 -0.069 -0.310) 0.339 19.931 ( 2.846 1.643 -0.150) 3.289 19.937 ( 2.273 1.312 -0.307) 2.642 20.276 ( -0.347 -0.200 -0.255) 0.475 20.357 ( -1.086 -0.627 -3.970) 4.164 21.249 ( 0.876 0.506 4.222) 4.341 21.299 ( 0.845 0.488 2.061) 2.280 21.501 ( -2.462 -1.422 3.962) 4.877 21.688 ( -0.739 -0.427 -5.219) 5.288 26.690 ( -0.422 -0.244 0.059) 0.491 26.706 ( -0.372 -0.215 -0.856) 0.958 27.182 ( -0.435 -0.251 1.310) 1.402 27.230 ( -0.017 -0.010 -1.102) 1.102 27.402 ( 0.126 0.073 0.845) 0.857 27.413 ( 0.872 0.504 0.826) 1.303 27.428 ( -0.113 -0.065 -0.402) 0.423 27.436 ( 0.758 0.438 -0.230) 0.905 27.611 ( -0.731 -0.422 2.365) 2.511 27.702 ( -1.722 -0.994 -1.901) 2.751 35.617 ( 0.799 0.462 -0.384) 1.000 35.629 ( 0.954 0.551 -1.227) 1.649 35.647 ( 3.382 1.953 -0.135) 3.908 35.682 ( 5.196 3.000 -2.684) 6.573 36.385 ( -1.653 -0.955 2.476) 3.127 36.500 ( -2.864 -1.653 -3.031) 4.486 36.896 ( 0.404 0.234 6.296) 6.313 36.932 ( 3.234 1.867 7.899) 8.738 37.192 ( -1.422 -0.821 -6.505) 6.709 37.262 ( 4.746 2.740 -6.363) 8.398 37.776 ( -2.337 -1.349 -1.090) 2.910 37.790 ( -0.883 -0.510 -0.570) 1.168 37.979 ( -0.936 -0.541 -8.666) 8.733 38.008 ( 1.587 0.916 -9.257) 9.437 39.131 ( -3.686 -2.128 7.444) 8.575 39.161 ( -1.681 -0.971 7.176) 7.434 39.237 ( -2.293 -1.324 2.020) 3.331 39.268 ( 0.806 0.465 1.898) 2.114 39.999 ( 2.197 1.268 9.898) 10.218 40.317 ( -0.593 -0.343 -5.616) 5.657 ======================= Grid point 131 (24/35) ======================= q-point: ( 0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( 3.686 2.128 12.552) 13.255 1.981 ( 7.498 4.329 10.925) 13.940 2.210 ( -1.978 -1.142 -4.303) 4.871 2.286 ( 0.269 0.155 -5.010) 5.020 2.742 ( -7.116 -4.108 13.771) 16.036 2.800 ( 0.622 0.359 11.175) 11.198 2.919 ( -2.609 -1.506 7.837) 8.396 2.986 ( -3.272 -1.889 5.561) 6.723 3.088 ( -1.406 -0.812 2.532) 3.008 3.211 ( 2.213 1.278 0.952) 2.727 3.286 ( 0.015 0.009 -2.171) 2.172 3.299 ( -2.222 -1.283 -2.432) 3.535 3.501 ( -0.037 -0.021 6.125) 6.125 3.734 ( 7.001 4.042 2.152) 8.365 3.800 ( 5.543 3.200 -8.662) 10.771 3.831 ( 0.680 0.392 -2.799) 2.907 4.012 ( 5.741 3.315 4.710) 8.133 4.137 ( -2.113 -1.220 5.887) 6.372 4.165 ( 0.086 0.050 -1.714) 1.717 4.240 ( 2.685 1.550 0.668) 3.172 4.412 ( 6.394 3.692 6.613) 9.912 4.539 ( 3.577 2.065 1.434) 4.372 4.559 ( 4.969 2.869 1.782) 6.008 4.565 ( 0.991 0.572 3.586) 3.764 4.730 ( -1.593 -0.920 -1.185) 2.188 4.862 ( 9.630 5.560 5.052) 12.213 4.928 ( -0.411 -0.237 -5.593) 5.613 4.947 ( 8.675 5.009 -0.247) 10.020 5.069 ( -1.572 -0.908 3.496) 3.939 5.204 ( 7.959 4.595 -1.882) 9.381 5.224 ( -0.262 -0.151 11.689) 11.693 5.275 ( -2.402 -1.387 4.237) 5.064 5.478 ( 1.344 0.776 -3.492) 3.821 5.488 ( -0.805 -0.464 -5.350) 5.430 5.563 ( -2.786 -1.608 -6.328) 7.099 5.662 ( -1.061 -0.612 5.333) 5.471 5.762 ( 1.947 1.124 -7.240) 7.582 5.802 ( -0.138 -0.080 1.408) 1.417 5.868 ( 0.083 0.048 0.178) 0.202 5.886 ( -0.169 -0.097 -0.880) 0.902 5.981 ( 3.881 2.241 1.706) 4.795 6.151 ( -2.330 -1.345 4.818) 5.518 6.235 ( -4.876 -2.815 6.222) 8.391 6.369 ( -1.462 -0.844 1.608) 2.332 6.387 ( -5.310 -3.065 -1.745) 6.374 6.435 ( -2.527 -1.459 5.644) 6.354 6.508 ( -5.884 -3.397 -0.690) 6.829 6.662 ( -0.677 -0.391 -1.621) 1.800 6.676 ( -1.517 -0.876 -2.941) 3.423 6.745 ( -1.062 -0.613 -6.045) 6.169 6.853 ( -1.333 -0.769 3.624) 3.937 6.871 ( -0.488 -0.282 -0.524) 0.769 6.938 ( -4.743 -2.738 -0.601) 5.509 7.016 ( 1.359 0.784 0.796) 1.759 7.022 ( -0.078 -0.045 -7.283) 7.284 7.085 ( -4.416 -2.550 -3.437) 6.150 7.212 ( 3.442 1.987 -1.280) 4.175 7.268 ( 2.060 1.189 -9.047) 9.355 7.313 ( 3.151 1.819 -3.711) 5.197 7.455 ( -0.193 -0.111 -7.005) 7.008 7.603 ( -4.290 -2.477 1.743) 5.251 7.685 ( -8.039 -4.642 -2.582) 9.635 7.771 ( 0.584 0.337 9.376) 9.400 7.940 ( 0.549 0.317 4.324) 4.371 8.023 ( -0.998 -0.576 0.073) 1.155 8.031 ( -1.949 -1.125 0.534) 2.313 8.159 ( 3.031 1.750 2.084) 4.073 8.237 ( 3.490 2.015 -1.135) 4.186 8.292 ( 4.597 2.654 5.705) 7.793 8.408 ( 1.342 0.775 0.539) 1.641 8.586 ( 1.486 0.858 6.016) 6.256 8.717 ( -1.217 -0.703 2.994) 3.307 8.746 ( -4.233 -2.444 2.870) 5.668 8.809 ( -2.730 -1.576 -2.961) 4.325 8.935 ( 3.092 1.785 6.428) 7.353 8.982 ( -0.814 -0.470 3.954) 4.064 9.065 ( -0.853 -0.492 1.357) 1.676 9.158 ( 7.728 4.462 -6.756) 11.192 9.275 ( -3.024 -1.746 4.591) 5.768 9.302 ( -2.653 -1.532 2.844) 4.180 9.571 ( -2.557 -1.476 9.165) 9.629 9.668 ( 1.407 0.812 0.835) 1.826 9.814 ( 7.674 4.430 0.869) 8.903 9.898 ( 5.747 3.318 -1.350) 6.772 10.131 ( -7.674 -4.430 2.730) 9.272 10.251 ( -9.848 -5.686 -3.622) 11.934 10.457 ( -2.085 -1.204 0.841) 2.550 10.568 ( -2.312 -1.335 2.727) 3.816 10.673 ( -0.986 -0.569 -0.773) 1.376 10.847 ( -5.112 -2.951 -1.605) 6.117 10.849 ( 3.559 2.055 -3.932) 5.688 11.045 ( 0.282 0.163 -6.114) 6.122 11.067 ( -1.400 -0.808 0.860) 1.831 11.195 ( 2.546 1.470 -4.480) 5.359 11.305 ( 1.594 0.920 -8.441) 8.640 11.444 ( 4.799 2.771 -11.638) 12.890 16.480 ( 1.789 1.033 4.638) 5.077 16.497 ( 1.546 0.892 4.231) 4.592 16.595 ( -2.491 -1.438 0.265) 2.889 16.624 ( -1.025 -0.592 -0.929) 1.504 16.797 ( 1.387 0.801 1.856) 2.452 16.805 ( 1.329 0.767 3.962) 4.249 16.878 ( -1.500 -0.866 0.731) 1.880 16.882 ( -1.276 -0.737 0.878) 1.715 17.165 ( -0.433 -0.250 -2.201) 2.257 17.262 ( -0.594 -0.343 -5.575) 5.617 17.332 ( -0.482 -0.278 -4.319) 4.354 17.361 ( 0.216 0.125 -5.300) 5.306 17.374 ( -1.635 -0.944 -6.810) 7.067 17.391 ( -0.878 -0.507 -6.802) 6.877 18.210 ( 1.248 0.721 2.044) 2.501 18.290 ( -1.113 -0.643 -1.702) 2.133 18.580 ( -0.336 -0.194 4.065) 4.083 18.670 ( 2.275 1.314 3.493) 4.371 18.749 ( 0.274 0.158 -4.259) 4.271 18.790 ( 0.789 0.456 -2.412) 2.578 19.899 ( 0.258 0.149 0.504) 0.585 19.912 ( -0.207 -0.120 -0.117) 0.266 19.975 ( 1.812 1.046 0.452) 2.140 20.015 ( 3.531 2.039 -2.203) 4.635 20.270 ( -0.059 -0.034 -1.003) 1.005 20.325 ( -1.830 -1.057 -3.609) 4.182 21.273 ( 1.239 0.715 5.616) 5.795 21.324 ( 1.561 0.901 2.611) 3.172 21.437 ( -3.316 -1.915 4.666) 6.036 21.670 ( -0.811 -0.468 -6.088) 6.159 26.682 ( -0.270 -0.156 0.019) 0.312 26.696 ( -0.456 -0.263 -0.778) 0.939 27.173 ( -0.387 -0.224 1.450) 1.517 27.229 ( -0.023 -0.013 -1.417) 1.418 27.406 ( 0.170 0.098 0.679) 0.707 27.425 ( 0.301 0.174 1.414) 1.456 27.425 ( -0.157 -0.091 -0.230) 0.293 27.469 ( 2.084 1.203 -0.598) 2.480 27.595 ( -0.620 -0.358 1.498) 1.660 27.654 ( -2.488 -1.436 -1.297) 3.152 35.638 ( 0.954 0.551 -0.492) 1.206 35.650 ( 0.852 0.492 -1.296) 1.628 35.735 ( 4.356 2.515 -0.226) 5.035 35.786 ( 3.458 1.997 -3.398) 5.243 36.354 ( -0.939 -0.542 1.226) 1.636 36.433 ( -2.957 -1.707 -2.500) 4.231 36.916 ( 1.557 0.899 3.099) 3.583 37.005 ( 3.029 1.749 8.899) 9.561 37.146 ( -2.698 -1.558 -6.627) 7.323 37.384 ( 6.135 3.542 -7.645) 10.422 37.705 ( -4.105 -2.370 1.074) 4.861 37.771 ( -0.740 -0.427 1.616) 1.828 37.956 ( -1.018 -0.588 -8.920) 8.997 38.045 ( 1.517 0.876 -10.358) 10.505 39.069 ( -1.529 -0.883 7.134) 7.349 39.128 ( -1.238 -0.714 7.757) 7.887 39.165 ( -3.920 -2.263 2.032) 4.962 39.281 ( 0.357 0.206 0.328) 0.527 40.054 ( 2.606 1.505 8.895) 9.390 40.295 ( -1.296 -0.748 -2.977) 3.332 ======================= Grid point 132 (25/35) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 0.000 0.000 9.211) 9.211 2.079 ( 0.000 0.000 6.032) 6.032 2.187 ( 0.000 0.000 -3.254) 3.254 2.289 ( 0.000 0.000 -3.873) 3.873 2.642 ( 0.000 0.000 17.017) 17.017 2.816 ( 0.000 0.000 12.912) 12.912 2.891 ( 0.000 0.000 8.619) 8.619 2.945 ( 0.000 0.000 7.484) 7.484 3.080 ( 0.000 0.000 0.157) 0.157 3.232 ( 0.000 0.000 -1.452) 1.452 3.275 ( 0.000 0.000 -2.570) 2.570 3.282 ( 0.000 0.000 -3.316) 3.316 3.496 ( 0.000 0.000 7.141) 7.141 3.818 ( 0.000 0.000 -4.068) 4.068 3.820 ( -0.000 -0.000 2.038) 2.038 3.867 ( 0.000 0.000 -8.336) 8.336 4.077 ( 0.000 0.000 4.438) 4.438 4.109 ( 0.000 0.000 5.575) 5.575 4.164 ( 0.000 0.000 -1.217) 1.217 4.267 ( 0.000 0.000 -2.179) 2.179 4.557 ( 0.002 0.001 7.427) 7.427 4.557 ( -0.002 -0.001 9.586) 9.586 4.563 ( 0.000 0.000 2.356) 2.356 4.566 ( 0.000 0.000 5.820) 5.820 4.726 ( 0.000 0.000 -3.367) 3.367 4.921 ( 0.000 0.000 -9.942) 9.942 5.037 ( 0.000 0.000 0.340) 0.340 5.038 ( -0.000 -0.000 6.900) 6.900 5.112 ( 0.000 0.000 -0.443) 0.443 5.205 ( 0.000 0.000 3.634) 3.634 5.232 ( -0.000 -0.000 12.697) 12.697 5.329 ( 0.000 0.000 -6.587) 6.587 5.482 ( 0.000 0.000 -5.701) 5.701 5.486 ( -0.000 -0.000 -3.491) 3.491 5.500 ( 0.000 0.000 -2.048) 2.048 5.635 ( 0.000 0.000 3.768) 3.768 5.766 ( 0.000 0.000 -8.399) 8.399 5.806 ( 0.000 0.000 0.733) 0.733 5.866 ( 0.000 0.000 -1.714) 1.714 5.890 ( 0.000 0.000 -1.348) 1.348 6.055 ( 0.000 0.000 11.150) 11.150 6.082 ( 0.000 0.000 3.275) 3.275 6.184 ( 0.000 0.000 5.520) 5.520 6.304 ( 0.000 0.000 -2.574) 2.574 6.377 ( 0.000 0.000 1.674) 1.674 6.405 ( 0.000 0.000 -1.332) 1.332 6.421 ( 0.000 0.000 5.847) 5.847 6.650 ( 0.000 0.000 1.043) 1.043 6.660 ( 0.000 0.000 -2.915) 2.915 6.701 ( 0.000 0.000 -4.282) 4.282 6.834 ( 0.000 0.000 2.407) 2.407 6.878 ( 0.000 0.000 -0.590) 0.590 6.923 ( 0.000 0.000 -4.522) 4.522 6.976 ( 0.000 0.000 -0.202) 0.202 7.044 ( 0.000 0.000 -8.048) 8.048 7.044 ( 0.000 0.000 2.915) 2.915 7.228 ( 0.000 0.000 2.387) 2.387 7.293 ( 0.000 0.000 -10.104) 10.104 7.401 ( 0.000 0.000 -10.160) 10.160 7.420 ( 0.000 0.000 -4.187) 4.187 7.577 ( 0.000 0.000 -1.608) 1.608 7.579 ( -0.000 -0.000 -1.587) 1.587 7.775 ( 0.000 0.000 9.385) 9.385 7.952 ( 0.000 0.000 3.714) 3.714 7.986 ( 0.000 0.000 1.384) 1.384 8.009 ( 0.000 0.000 0.158) 0.158 8.201 ( 0.000 0.000 2.674) 2.674 8.304 ( 0.000 0.000 -2.513) 2.513 8.357 ( -0.000 -0.000 4.674) 4.674 8.421 ( 0.000 0.000 3.275) 3.275 8.586 ( 0.000 0.000 7.712) 7.712 8.683 ( 0.000 0.000 2.640) 2.640 8.735 ( -0.000 -0.000 0.088) 0.088 8.750 ( 0.000 0.000 -2.394) 2.394 8.974 ( 0.000 0.000 3.458) 3.458 9.009 ( 0.000 0.000 8.653) 8.653 9.052 ( 0.000 0.000 1.693) 1.693 9.134 ( 0.000 0.000 3.817) 3.817 9.290 ( 0.000 0.000 -4.185) 4.185 9.309 ( -0.000 -0.000 -0.282) 0.282 9.539 ( 0.000 0.000 13.287) 13.287 9.686 ( -0.000 -0.000 3.854) 3.854 9.927 ( 0.000 0.000 2.875) 2.875 9.952 ( 0.000 0.000 -0.356) 0.356 10.077 ( 0.000 0.000 -4.453) 4.453 10.102 ( -0.000 -0.000 -3.575) 3.575 10.458 ( 0.000 0.000 -2.374) 2.374 10.489 ( -0.000 -0.000 -2.676) 2.676 10.687 ( 0.000 0.000 3.877) 3.877 10.775 ( 0.000 0.000 1.055) 1.055 10.890 ( 0.000 0.000 -4.773) 4.773 11.045 ( 0.000 0.000 -1.711) 1.711 11.053 ( 0.000 0.000 1.334) 1.334 11.224 ( 0.000 0.000 -7.235) 7.235 11.322 ( 0.000 0.000 -9.648) 9.648 11.495 ( 0.000 0.000 -13.114) 13.114 16.516 ( 0.000 0.000 3.889) 3.889 16.517 ( 0.000 0.000 4.675) 4.675 16.548 ( 0.000 0.000 1.654) 1.654 16.609 ( 0.000 0.000 0.832) 0.832 16.824 ( 0.000 0.000 -0.271) 0.271 16.828 ( 0.000 0.000 3.181) 3.181 16.850 ( 0.000 0.000 1.431) 1.431 16.860 ( 0.000 0.000 0.689) 0.689 17.164 ( 0.000 0.000 -4.099) 4.099 17.254 ( 0.000 0.000 -5.372) 5.372 17.336 ( 0.000 0.000 -5.153) 5.153 17.345 ( -0.000 -0.000 -5.564) 5.564 17.365 ( 0.000 0.000 -6.242) 6.242 17.379 ( 0.000 0.000 -5.624) 5.624 18.229 ( 0.000 0.000 1.219) 1.219 18.272 ( 0.000 0.000 -0.689) 0.689 18.576 ( 0.000 0.000 4.056) 4.056 18.698 ( 0.000 0.000 3.083) 3.083 18.752 ( 0.000 0.000 -4.544) 4.544 18.797 ( 0.000 0.000 -1.623) 1.623 19.903 ( 0.000 0.000 0.320) 0.320 19.908 ( -0.000 -0.000 0.063) 0.063 19.997 ( 0.000 0.000 0.775) 0.775 20.057 ( 0.000 0.000 -2.917) 2.917 20.277 ( 0.000 0.000 -1.987) 1.987 20.294 ( 0.000 0.000 -2.906) 2.906 21.289 ( 0.000 0.000 6.434) 6.434 21.363 ( -0.000 -0.000 1.645) 1.645 21.376 ( 0.000 0.000 6.109) 6.109 21.660 ( 0.000 0.000 -6.599) 6.599 26.679 ( 0.000 0.000 -0.105) 0.105 26.691 ( 0.000 0.000 -0.679) 0.679 27.168 ( 0.000 0.000 1.504) 1.504 27.229 ( 0.000 0.000 -1.576) 1.576 27.408 ( 0.000 0.000 0.564) 0.564 27.423 ( 0.000 0.000 -0.113) 0.113 27.428 ( 0.000 0.000 1.939) 1.939 27.499 ( 0.000 0.000 -1.281) 1.281 27.589 ( 0.000 0.000 0.877) 0.877 27.618 ( 0.000 0.000 -0.567) 0.567 35.650 ( 0.000 0.000 -0.556) 0.556 35.659 ( 0.000 0.000 -1.298) 1.298 35.804 ( 0.000 0.000 -1.922) 1.922 35.806 ( 0.000 0.000 -1.247) 1.247 36.347 ( 0.000 0.000 0.285) 0.285 36.395 ( -0.000 -0.000 -1.884) 1.884 36.943 ( 0.000 0.000 0.631) 0.631 37.040 ( 0.000 0.000 9.423) 9.423 37.106 ( 0.000 0.000 -6.186) 6.186 37.473 ( 0.000 0.000 -11.793) 11.793 37.639 ( 0.000 0.000 5.668) 5.668 37.763 ( 0.000 0.000 2.718) 2.718 37.944 ( 0.000 0.000 -9.114) 9.114 38.062 ( 0.000 0.000 -10.793) 10.793 39.065 ( 0.000 0.000 6.004) 6.004 39.107 ( 0.000 0.000 2.879) 2.879 39.114 ( 0.000 0.000 7.892) 7.892 39.284 ( 0.000 0.000 -0.322) 0.322 40.087 ( 0.000 0.000 8.095) 8.095 40.277 ( 0.000 0.000 -1.480) 1.480 ======================= Grid point 137 (26/35) ======================= q-point: ( 0.17 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( 2.838 4.916 14.075) 15.177 1.923 ( 3.660 6.340 12.654) 14.619 2.239 ( -0.411 -0.712 -4.842) 4.911 2.273 ( -0.169 -0.293 -5.125) 5.136 2.779 ( -3.256 -5.640 12.575) 14.161 2.810 ( 0.602 1.043 9.701) 9.776 2.944 ( -2.369 -4.104 5.568) 7.312 2.979 ( -2.665 -4.616 7.307) 9.044 3.109 ( -1.539 -2.666 3.721) 4.829 3.202 ( 1.803 3.122 1.755) 4.010 3.286 ( 0.144 0.249 -1.851) 1.873 3.344 ( 0.143 0.247 1.470) 1.497 3.468 ( 0.471 0.815 1.957) 2.171 3.640 ( 0.265 0.460 -3.206) 3.250 3.794 ( 6.890 11.933 -1.358) 13.846 3.896 ( 3.687 6.385 -3.406) 8.122 3.937 ( 1.778 3.079 5.626) 6.655 4.140 ( -0.532 -0.921 0.689) 1.267 4.214 ( 1.710 2.962 2.747) 4.387 4.220 ( 2.144 3.714 3.107) 5.295 4.342 ( 1.582 2.741 3.272) 4.552 4.484 ( 2.417 4.186 -1.382) 5.027 4.532 ( 2.131 3.691 0.237) 4.268 4.561 ( 1.574 2.727 3.062) 4.392 4.760 ( 0.488 0.845 3.539) 3.671 4.801 ( -0.511 -0.884 1.381) 1.717 4.866 ( 3.199 5.541 1.587) 6.592 4.975 ( 1.291 2.235 -5.089) 5.706 5.085 ( -0.319 -0.553 3.260) 3.322 5.104 ( 1.740 3.013 5.521) 6.526 5.263 ( 1.768 3.062 6.669) 7.548 5.289 ( 0.264 0.457 4.341) 4.373 5.462 ( 0.256 0.444 -5.362) 5.386 5.515 ( 1.814 3.141 -6.460) 7.408 5.583 ( -0.895 -1.550 -2.448) 3.032 5.692 ( 1.150 1.993 4.065) 4.671 5.722 ( 0.371 0.642 -5.163) 5.216 5.801 ( -0.209 -0.362 -1.154) 1.227 5.811 ( -1.941 -3.361 1.099) 4.034 5.909 ( -0.182 -0.316 0.882) 0.955 5.996 ( 3.716 6.436 -0.203) 7.435 6.141 ( -2.249 -3.895 3.781) 5.875 6.296 ( -2.766 -4.791 6.644) 8.645 6.317 ( -1.643 -2.846 0.923) 3.414 6.458 ( -0.562 -0.974 4.014) 4.168 6.464 ( -3.558 -6.162 1.260) 7.226 6.572 ( -2.608 -4.517 -0.864) 5.287 6.599 ( -0.912 -1.580 -2.692) 3.252 6.715 ( -1.894 -3.281 -1.407) 4.041 6.729 ( -0.745 -1.291 -5.790) 5.979 6.807 ( -0.817 -1.415 -1.419) 2.165 6.914 ( 0.469 0.812 -0.170) 0.953 6.980 ( -0.427 -0.740 0.253) 0.891 7.023 ( 0.231 0.401 -2.581) 2.622 7.074 ( -0.594 -1.029 -3.758) 3.941 7.089 ( -1.627 -2.819 -0.008) 3.255 7.152 ( 1.278 2.213 -7.157) 7.600 7.260 ( 0.474 0.821 -2.088) 2.293 7.319 ( 2.503 4.336 -6.513) 8.215 7.437 ( -0.162 -0.281 -7.290) 7.297 7.678 ( -4.277 -7.407 5.314) 10.069 7.700 ( 0.019 0.032 1.734) 1.734 7.802 ( -2.826 -4.895 1.049) 5.749 7.883 ( -3.510 -6.079 -1.121) 7.109 7.941 ( -0.147 -0.255 4.866) 4.875 8.074 ( -1.458 -2.526 0.764) 3.015 8.180 ( 2.469 4.277 3.648) 6.139 8.186 ( 2.247 3.891 3.008) 5.407 8.320 ( 2.304 3.990 2.793) 5.388 8.384 ( 1.537 2.662 0.120) 3.076 8.587 ( 2.300 3.984 3.763) 5.943 8.721 ( -1.859 -3.219 4.233) 5.633 8.802 ( -0.603 -1.044 0.282) 1.238 8.805 ( -2.230 -3.862 -1.300) 4.645 8.905 ( -0.248 -0.430 6.029) 6.049 8.990 ( 0.255 0.441 5.354) 5.379 9.046 ( -1.516 -2.625 0.223) 3.039 9.122 ( 5.533 9.584 -6.532) 12.851 9.286 ( 1.764 3.056 7.126) 7.952 9.350 ( -3.947 -6.837 0.820) 7.937 9.604 ( 0.432 0.749 -0.145) 0.877 9.613 ( -1.460 -2.529 8.445) 8.935 9.802 ( 4.752 8.230 -2.154) 9.744 9.846 ( 2.874 4.978 -0.378) 5.761 10.185 ( -5.709 -9.888 4.136) 12.144 10.298 ( -4.887 -8.464 -2.124) 10.001 10.506 ( -1.753 -3.036 -0.191) 3.511 10.569 ( -0.268 -0.465 7.020) 7.040 10.651 ( -1.882 -3.260 -3.331) 5.026 10.844 ( 2.559 4.432 -3.052) 5.959 10.880 ( -2.822 -4.887 -5.035) 7.563 11.029 ( 0.185 0.321 -8.459) 8.467 11.041 ( -2.389 -4.138 4.784) 6.762 11.213 ( 2.741 4.747 -6.564) 8.551 11.326 ( 2.121 3.673 -5.773) 7.163 11.385 ( 2.472 4.281 -11.304) 12.338 16.465 ( 0.509 0.882 4.595) 4.706 16.491 ( 1.034 1.791 4.377) 4.841 16.612 ( -0.824 -1.427 -0.926) 1.890 16.633 ( -0.274 -0.475 -1.467) 1.566 16.790 ( 0.215 0.373 4.103) 4.126 16.792 ( 0.654 1.133 3.121) 3.384 16.883 ( -0.952 -1.649 0.708) 2.031 16.892 ( -0.444 -0.768 0.870) 1.243 17.169 ( -0.473 -0.820 -1.384) 1.677 17.267 ( -0.246 -0.425 -5.449) 5.471 17.330 ( -0.826 -1.431 -4.293) 4.600 17.357 ( -0.345 -0.598 -5.733) 5.774 17.383 ( -0.552 -0.956 -6.297) 6.393 17.402 ( -0.263 -0.456 -7.333) 7.352 18.204 ( 0.711 1.231 2.320) 2.721 18.296 ( -0.587 -1.017 -2.099) 2.405 18.580 ( -0.354 -0.614 4.256) 4.314 18.658 ( 1.581 2.738 3.353) 4.608 18.751 ( 0.355 0.615 -4.093) 4.154 18.781 ( 0.472 0.818 -2.620) 2.785 19.897 ( 0.116 0.201 0.533) 0.582 19.911 ( -0.165 -0.286 -0.123) 0.352 19.966 ( 1.175 2.035 0.314) 2.370 19.997 ( 2.457 4.256 -1.837) 5.247 20.270 ( -0.204 -0.353 -0.721) 0.829 20.335 ( -1.003 -1.737 -3.756) 4.258 21.267 ( 0.822 1.424 5.244) 5.496 21.315 ( 0.694 1.203 2.466) 2.830 21.455 ( -1.879 -3.254 4.527) 5.884 21.675 ( -0.543 -0.940 -5.855) 5.955 26.683 ( -0.201 -0.348 0.047) 0.404 26.699 ( -0.294 -0.510 -0.804) 0.996 27.175 ( -0.274 -0.475 1.425) 1.527 27.229 ( -0.016 -0.027 -1.339) 1.339 27.405 ( 0.086 0.150 0.901) 0.918 27.415 ( -0.115 -0.200 0.437) 0.494 27.443 ( 0.493 0.853 0.092) 0.990 27.449 ( 0.997 1.726 -0.202) 2.003 27.598 ( -0.481 -0.834 1.758) 2.004 27.668 ( -1.452 -2.514 -1.509) 3.272 35.641 ( 0.959 1.662 -0.674) 2.034 35.647 ( 0.828 1.433 -1.265) 2.083 35.704 ( 2.232 3.866 0.058) 4.464 35.760 ( 2.488 4.309 -3.492) 6.079 36.361 ( -0.757 -1.311 1.572) 2.182 36.449 ( -1.946 -3.370 -2.680) 4.725 36.910 ( 0.841 1.457 3.926) 4.272 36.986 ( 2.036 3.526 8.737) 9.639 37.157 ( -1.716 -2.973 -6.587) 7.428 37.351 ( 3.677 6.369 -6.999) 10.152 37.736 ( -1.708 -2.958 -0.125) 3.418 37.766 ( -1.054 -1.825 1.381) 2.520 37.970 ( -0.208 -0.361 -8.903) 8.912 38.029 ( 0.647 1.121 -10.018) 10.101 39.087 ( -1.231 -2.133 7.750) 8.132 39.115 ( -1.556 -2.695 6.246) 6.978 39.238 ( -0.495 -0.857 1.593) 1.875 39.240 ( -1.028 -1.781 2.121) 2.954 40.043 ( 1.933 3.347 8.937) 9.737 40.299 ( -0.950 -1.645 -3.549) 4.025 ======================= Grid point 138 (27/35) ======================= q-point: ( 0.33 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( 0.384 3.067 8.799) 9.326 2.019 ( 3.925 -0.702 6.120) 7.304 2.236 ( -1.375 3.534 -2.667) 4.636 2.283 ( 0.940 0.026 -3.711) 3.828 2.662 ( -3.646 -3.406 15.609) 16.387 2.832 ( -0.117 2.224 12.151) 12.353 2.889 ( -0.965 -1.651 9.036) 9.237 2.921 ( -0.083 -4.067 8.382) 9.317 3.080 ( -0.269 -0.149 0.604) 0.678 3.239 ( -0.187 1.518 -1.274) 1.990 3.277 ( -0.039 -0.545 -2.694) 2.749 3.354 ( -2.383 5.516 -0.732) 6.053 3.453 ( -0.264 -2.964 4.153) 5.110 3.667 ( 5.877 -6.490 -8.640) 12.301 3.924 ( -3.025 8.973 2.433) 9.777 3.949 ( -0.679 4.614 -0.243) 4.670 4.028 ( 3.627 -0.625 4.620) 5.907 4.139 ( 1.391 -0.768 -0.698) 1.735 4.216 ( -5.107 7.634 2.347) 9.480 4.296 ( 0.101 4.377 -0.286) 4.388 4.459 ( 7.960 2.165 5.794) 10.080 4.546 ( -0.831 -1.609 4.300) 4.666 4.563 ( 1.117 -1.175 5.088) 5.340 4.594 ( 3.917 2.404 2.021) 5.020 4.733 ( -2.707 0.875 -0.117) 2.847 4.870 ( 6.414 -4.653 -0.309) 7.930 4.942 ( 0.105 -1.374 -4.236) 4.455 4.998 ( 2.902 -2.056 0.023) 3.557 5.110 ( 0.708 4.697 3.154) 5.702 5.172 ( 4.405 0.085 6.509) 7.860 5.223 ( -1.157 -2.041 4.010) 4.645 5.406 ( -0.155 9.804 -0.943) 9.850 5.489 ( 1.913 2.197 -3.948) 4.906 5.532 ( -2.381 3.411 -2.911) 5.077 5.551 ( -3.108 2.438 -4.775) 6.197 5.688 ( -2.450 1.351 3.418) 4.417 5.723 ( 1.554 -4.603 -5.154) 7.083 5.772 ( 0.554 -2.257 -0.803) 2.458 5.822 ( 4.076 -2.739 0.320) 4.921 5.901 ( -1.121 0.366 2.498) 2.762 6.043 ( -3.685 -0.495 4.572) 5.893 6.111 ( 1.968 3.674 0.408) 4.188 6.246 ( -0.233 0.838 6.223) 6.284 6.305 ( -2.943 -1.447 -0.654) 3.345 6.357 ( 0.405 -2.526 1.132) 2.797 6.405 ( -2.479 -2.770 3.198) 4.904 6.458 ( -5.410 -1.720 0.682) 5.717 6.565 ( 1.674 -6.653 0.172) 6.862 6.674 ( -0.366 -0.954 -4.193) 4.316 6.690 ( -0.548 -3.103 -3.604) 4.787 6.831 ( 4.676 -0.938 1.487) 4.996 6.905 ( -1.613 2.410 1.194) 3.136 6.955 ( -5.429 4.107 -0.147) 6.809 6.975 ( -1.750 -1.494 -2.132) 3.137 7.053 ( -1.572 -0.087 -2.730) 3.151 7.117 ( 2.607 1.844 0.769) 3.285 7.188 ( -3.259 0.309 -2.322) 4.013 7.284 ( 5.400 1.392 -7.596) 9.423 7.399 ( -0.587 2.133 -7.235) 7.566 7.425 ( -0.058 -0.093 -8.164) 8.165 7.582 ( -0.834 -1.134 1.731) 2.231 7.633 ( -5.459 -1.423 -2.170) 6.044 7.729 ( 1.188 -3.633 2.589) 4.617 7.820 ( 4.037 -11.919 0.052) 12.584 7.939 ( 0.403 -0.690 4.483) 4.554 8.024 ( 0.237 -3.683 1.313) 3.917 8.225 ( -1.012 3.845 4.121) 5.726 8.275 ( 2.910 2.380 2.198) 4.355 8.389 ( 0.290 4.558 6.024) 7.560 8.483 ( 3.056 7.656 2.109) 8.509 8.609 ( -2.904 0.466 4.464) 5.346 8.691 ( 0.674 -2.574 2.158) 3.426 8.728 ( -3.040 0.997 0.808) 3.299 8.763 ( -2.451 -1.878 -0.754) 3.178 8.900 ( 3.614 -4.578 3.410) 6.757 8.979 ( 0.015 -6.097 1.234) 6.221 9.039 ( 1.847 4.646 7.389) 8.922 9.203 ( -5.252 -3.213 5.399) 8.188 9.303 ( 2.793 8.096 -6.132) 10.533 9.348 ( 0.141 3.980 -0.081) 3.984 9.555 ( -2.597 -0.057 11.777) 12.060 9.647 ( 3.779 -1.841 3.827) 5.685 9.863 ( -0.273 -4.050 2.319) 4.675 9.910 ( 2.162 -1.968 -0.612) 2.987 10.117 ( 1.064 5.522 -1.713) 5.878 10.203 ( -4.924 3.492 -5.005) 7.842 10.429 ( -0.455 -3.705 -1.701) 4.102 10.497 ( -3.355 -6.899 -2.872) 8.192 10.653 ( 2.170 0.546 2.919) 3.678 10.786 ( -2.891 -3.281 -1.558) 4.642 10.919 ( 1.560 3.467 -2.628) 4.621 10.979 ( -0.327 -4.189 4.279) 5.997 11.037 ( 1.325 -1.587 -2.286) 3.082 11.284 ( -0.146 5.638 -8.324) 10.054 11.350 ( -2.200 3.023 -9.160) 9.894 11.455 ( 3.586 -1.522 -12.925) 13.499 16.485 ( 1.421 -0.069 3.836) 4.091 16.508 ( 0.194 -0.668 3.827) 3.890 16.594 ( -1.552 1.940 1.793) 3.064 16.625 ( -0.752 0.701 1.680) 1.970 16.798 ( 1.101 -0.709 1.801) 2.227 16.812 ( 1.133 -0.901 1.805) 2.314 16.854 ( -1.022 -0.288 0.320) 1.109 16.877 ( -0.673 -0.174 0.788) 1.051 17.164 ( 0.067 0.180 -3.638) 3.643 17.262 ( -0.534 0.440 -5.933) 5.973 17.312 ( 0.805 -1.503 -4.438) 4.754 17.330 ( -0.589 -2.382 -5.922) 6.410 17.382 ( -0.052 1.028 -5.514) 5.609 17.392 ( -0.819 0.292 -6.400) 6.458 18.229 ( 0.749 1.211 1.269) 1.907 18.274 ( -0.740 -1.041 -0.851) 1.535 18.571 ( 0.020 -0.582 4.520) 4.557 18.706 ( 0.851 2.512 2.371) 3.557 18.757 ( -0.364 0.491 -4.373) 4.416 18.786 ( 0.459 -1.026 -1.427) 1.816 19.901 ( 0.200 0.061 0.300) 0.365 19.906 ( -0.064 -0.393 0.063) 0.403 19.998 ( 0.612 1.167 0.865) 1.576 20.064 ( 1.101 2.746 -3.126) 4.304 20.269 ( 0.497 0.011 -1.633) 1.708 20.299 ( -1.217 -1.631 -3.092) 3.701 21.295 ( 0.416 1.561 6.766) 6.957 21.343 ( 1.717 0.936 2.964) 3.551 21.392 ( -2.287 -2.628 4.451) 5.652 21.660 ( -0.270 -0.572 -6.613) 6.643 26.680 ( -0.047 0.011 -0.133) 0.142 26.690 ( -0.184 -0.416 -0.655) 0.798 27.168 ( -0.113 -0.252 1.523) 1.548 27.229 ( -0.007 -0.021 -1.577) 1.578 27.407 ( 0.098 0.028 0.815) 0.822 27.412 ( 0.090 -0.481 0.785) 0.925 27.454 ( -0.730 1.962 0.383) 2.128 27.488 ( 1.684 0.746 -0.817) 2.015 27.585 ( -0.105 -0.591 0.967) 1.139 27.620 ( -1.277 -1.979 -0.729) 2.466 35.667 ( -0.198 2.239 -1.101) 2.503 35.670 ( -0.022 1.498 -1.393) 2.045 35.774 ( 2.897 1.531 -0.347) 3.295 35.807 ( 0.438 -0.018 -2.133) 2.178 36.348 ( -0.035 0.032 0.243) 0.247 36.394 ( -1.167 -2.236 -1.914) 3.166 36.949 ( 1.056 2.694 0.234) 2.903 37.040 ( 1.030 1.722 9.570) 9.778 37.094 ( -1.319 -3.978 -5.774) 7.134 37.466 ( 3.089 4.567 -10.046) 11.459 37.670 ( -3.464 -0.967 3.506) 5.023 37.739 ( 0.718 -2.820 3.090) 4.245 37.966 ( -1.040 1.664 -9.254) 9.459 38.044 ( 1.103 -1.121 -10.474) 10.592 39.070 ( -0.093 0.663 5.648) 5.688 39.081 ( -0.026 -1.880 5.469) 5.784 39.171 ( -4.083 0.985 4.282) 5.998 39.249 ( 2.191 -3.212 1.315) 4.104 40.106 ( 0.779 3.959 6.908) 8.000 40.261 ( -0.457 -3.026 -0.784) 3.160 ======================= Grid point 144 (28/35) ======================= q-point: ( 0.33 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.983 ( -1.244 -2.155 5.618) 6.144 1.983 ( 1.244 2.155 5.618) 6.144 2.283 ( -0.412 -0.713 -3.138) 3.244 2.283 ( 0.412 0.713 -3.138) 3.244 2.633 ( -0.000 -0.000 16.283) 16.283 2.863 ( -0.000 -0.000 13.433) 13.433 2.868 ( -0.301 -0.521 9.627) 9.645 2.868 ( 0.301 0.521 9.627) 9.645 3.085 ( -0.000 -0.000 0.442) 0.442 3.262 ( -0.517 -0.895 -2.298) 2.520 3.262 ( 0.517 0.895 -2.298) 2.520 3.426 ( -0.489 -0.848 3.072) 3.224 3.426 ( 0.489 0.848 3.072) 3.224 3.591 ( -0.000 -0.000 -13.572) 13.572 3.982 ( -0.000 -0.000 2.487) 2.487 4.017 ( -0.447 -0.775 3.627) 3.736 4.017 ( 0.447 0.775 3.627) 3.736 4.127 ( -0.000 -0.000 -2.403) 2.403 4.353 ( -0.617 -1.069 2.473) 2.764 4.353 ( 0.617 1.069 2.473) 2.764 4.466 ( -0.000 -0.000 5.658) 5.658 4.529 ( -0.650 -1.127 4.906) 5.075 4.529 ( 0.650 1.127 4.906) 5.075 4.709 ( -0.000 -0.000 0.419) 0.419 4.722 ( -0.176 -0.304 -0.646) 0.736 4.722 ( 0.176 0.304 -0.646) 0.736 4.907 ( -0.000 -0.000 -4.981) 4.981 4.982 ( -0.000 -0.000 -1.882) 1.882 5.151 ( -0.974 -1.687 3.781) 4.254 5.151 ( 0.974 1.687 3.781) 4.254 5.226 ( -0.000 -0.000 7.578) 7.578 5.529 ( -0.000 -0.000 -5.492) 5.492 5.569 ( -3.748 -6.491 -2.893) 8.034 5.569 ( 3.748 6.491 -2.893) 8.034 5.577 ( -0.000 -0.000 -5.027) 5.027 5.608 ( 0.000 0.000 -4.402) 4.402 5.720 ( -1.362 -2.358 1.690) 3.205 5.720 ( 1.362 2.358 1.690) 3.205 5.851 ( -2.300 -3.984 5.317) 7.031 5.851 ( 2.300 3.984 5.317) 7.031 6.106 ( -2.468 -4.274 -3.297) 5.935 6.106 ( 2.468 4.274 -3.297) 5.935 6.256 ( -0.000 -0.000 9.554) 9.554 6.305 ( -1.978 -3.426 2.779) 4.834 6.305 ( 1.978 3.426 2.779) 4.834 6.394 ( -0.000 -0.000 0.974) 0.974 6.465 ( -1.787 -3.096 0.408) 3.598 6.465 ( 1.787 3.096 0.408) 3.598 6.659 ( -0.107 -0.185 -4.604) 4.609 6.659 ( 0.107 0.185 -4.604) 4.609 6.808 ( -0.000 -0.000 2.419) 2.419 6.970 ( -0.180 -0.312 -0.827) 0.902 6.970 ( 0.180 0.312 -0.827) 0.902 6.980 ( 0.000 0.000 1.776) 1.776 7.082 ( -0.071 -0.123 1.815) 1.821 7.082 ( 0.071 0.123 1.815) 1.821 7.202 ( -0.000 -0.000 -2.875) 2.875 7.342 ( -0.000 -0.000 -12.009) 12.009 7.403 ( -2.234 -3.869 -8.430) 9.541 7.403 ( 2.234 3.869 -8.430) 9.541 7.567 ( -0.000 -0.000 5.418) 5.418 7.633 ( -0.000 -0.000 3.996) 3.996 7.684 ( -0.031 -0.054 -4.336) 4.336 7.684 ( 0.031 0.054 -4.336) 4.336 7.956 ( -1.346 -2.331 3.315) 4.270 7.956 ( 1.346 2.331 3.315) 4.270 8.286 ( -0.950 -1.645 3.502) 3.984 8.286 ( 0.950 1.645 3.502) 3.984 8.428 ( -0.000 -0.000 11.277) 11.277 8.610 ( -0.000 -0.000 4.411) 4.411 8.616 ( -0.787 -1.362 0.384) 1.619 8.616 ( 0.787 1.362 0.384) 1.619 8.716 ( -0.000 -0.000 0.700) 0.700 8.797 ( -0.000 -0.000 -2.370) 2.370 8.867 ( -1.852 -3.209 2.749) 4.614 8.867 ( 1.852 3.209 2.749) 4.614 9.130 ( -2.275 -3.940 8.046) 9.244 9.130 ( 2.275 3.940 8.046) 9.244 9.396 ( -0.020 -0.035 -4.542) 4.542 9.396 ( 0.020 0.035 -4.542) 4.542 9.594 ( -2.170 -3.758 9.241) 10.209 9.594 ( 2.170 3.758 9.241) 10.209 9.785 ( -0.000 -0.000 0.821) 0.821 9.873 ( -0.000 -0.000 -1.722) 1.722 10.239 ( -0.000 -0.000 -3.188) 3.188 10.333 ( -0.000 -0.000 -5.487) 5.487 10.342 ( -1.448 -2.508 -2.091) 3.571 10.342 ( 1.448 2.508 -2.091) 3.571 10.708 ( -2.304 -3.991 -0.477) 4.633 10.708 ( 2.304 3.991 -0.477) 4.633 10.921 ( -0.000 -0.000 10.047) 10.047 10.997 ( -1.427 -2.471 -2.732) 3.950 10.997 ( 1.427 2.471 -2.732) 3.950 11.370 ( -1.267 -2.194 -8.730) 9.090 11.370 ( 1.267 2.194 -8.730) 9.090 11.418 ( 0.000 0.000 -14.754) 14.754 16.490 ( -0.379 -0.657 3.392) 3.476 16.490 ( 0.379 0.657 3.392) 3.476 16.625 ( -0.000 -0.000 2.781) 2.781 16.636 ( -0.000 -0.000 3.681) 3.681 16.788 ( -0.100 -0.174 0.910) 0.932 16.788 ( 0.100 0.174 0.910) 0.932 16.868 ( -0.466 -0.807 0.355) 0.997 16.868 ( 0.466 0.807 0.355) 0.997 17.167 ( -0.000 -0.000 -4.226) 4.226 17.273 ( -0.000 -0.000 -7.289) 7.289 17.297 ( -0.279 -0.482 -4.371) 4.406 17.297 ( 0.279 0.482 -4.371) 4.406 17.395 ( -0.100 -0.172 -5.928) 5.931 17.395 ( 0.100 0.172 -5.928) 5.931 18.252 ( -0.646 -1.120 0.199) 1.308 18.252 ( 0.646 1.120 0.199) 1.308 18.565 ( -0.000 -0.000 4.899) 4.899 18.753 ( -1.125 -1.949 0.628) 2.337 18.753 ( 1.125 1.949 0.628) 2.337 18.763 ( -0.000 -0.000 -4.891) 4.891 19.902 ( -0.026 -0.045 0.163) 0.171 19.902 ( 0.026 0.045 0.163) 0.171 20.010 ( -0.000 -0.000 1.150) 1.150 20.094 ( -0.000 -0.000 -3.761) 3.761 20.275 ( -0.394 -0.682 -2.303) 2.434 20.275 ( 0.394 0.682 -2.303) 2.434 21.320 ( -0.000 -0.000 9.575) 9.575 21.355 ( -0.379 -0.656 2.629) 2.736 21.355 ( 0.379 0.656 2.629) 2.736 21.654 ( -0.000 -0.000 -6.921) 6.921 26.683 ( -0.154 -0.266 -0.407) 0.510 26.683 ( 0.154 0.266 -0.407) 0.510 27.165 ( -0.000 -0.000 1.567) 1.567 27.229 ( -0.000 -0.000 -1.658) 1.658 27.407 ( -0.013 -0.022 0.911) 0.912 27.407 ( 0.013 0.022 0.911) 0.912 27.486 ( -0.574 -0.995 -0.422) 1.224 27.486 ( 0.574 0.995 -0.422) 1.224 27.578 ( -0.000 -0.000 0.676) 0.676 27.597 ( -0.000 -0.000 -0.291) 0.291 35.687 ( -0.000 -0.000 -1.533) 1.533 35.697 ( -0.000 -0.000 -2.277) 2.277 35.793 ( -0.439 -0.761 -0.351) 0.946 35.793 ( 0.439 0.761 -0.351) 0.946 36.360 ( -0.649 -1.124 -0.980) 1.627 36.360 ( 0.649 1.124 -0.980) 1.627 37.014 ( -2.117 -3.667 -3.312) 5.376 37.014 ( 2.117 3.667 -3.312) 5.376 37.057 ( -0.000 -0.000 10.042) 10.042 37.516 ( -0.000 -0.000 -12.771) 12.771 37.684 ( -1.249 -2.162 5.045) 5.629 37.684 ( 1.249 2.162 5.045) 5.629 38.008 ( -1.248 -2.162 -9.914) 10.223 38.008 ( 1.248 2.162 -9.914) 10.223 39.057 ( -0.000 -0.000 4.547) 4.547 39.093 ( -0.000 -0.000 3.939) 3.939 39.193 ( -1.002 -1.736 4.002) 4.476 39.193 ( 1.002 1.736 4.002) 4.476 40.188 ( -2.309 -3.999 2.966) 5.488 40.188 ( 2.309 3.999 2.966) 5.488 ======================= Grid point 172 (29/35) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.084 ( 0.000 0.000 -12.884) 12.884 2.084 ( 0.000 0.000 -12.884) 12.884 2.084 ( -0.000 -0.000 12.884) 12.884 2.084 ( 0.000 0.000 12.884) 12.884 3.009 ( 0.000 0.000 -12.767) 12.767 3.009 ( 0.000 0.000 -12.767) 12.767 3.009 ( 0.000 0.000 12.767) 12.767 3.009 ( 0.000 0.000 12.767) 12.767 3.264 ( 0.000 -0.000 -7.938) 7.938 3.264 ( 0.000 -0.000 7.938) 7.938 3.362 ( 0.000 0.000 -5.020) 5.020 3.362 ( 0.000 0.000 5.020) 5.020 3.504 ( 0.000 -0.000 -11.653) 11.653 3.504 ( 0.000 -0.000 -11.653) 11.653 3.504 ( -0.000 0.000 11.653) 11.653 3.504 ( 0.000 0.000 11.653) 11.653 4.007 ( -0.000 -0.000 -9.371) 9.371 4.007 ( 0.000 0.000 9.371) 9.371 4.182 ( -0.000 -0.000 -2.960) 2.960 4.182 ( 0.000 0.000 2.960) 2.960 4.378 ( 0.000 0.000 -1.927) 1.927 4.378 ( 0.000 0.000 -1.927) 1.927 4.378 ( -0.000 0.000 1.927) 1.927 4.378 ( 0.000 -0.000 1.927) 1.927 4.879 ( 0.000 -0.000 -5.480) 5.480 4.879 ( -0.000 -0.000 5.480) 5.480 5.032 ( 0.000 0.000 -7.611) 7.611 5.032 ( 0.000 -0.000 -7.611) 7.611 5.032 ( 0.000 0.000 7.611) 7.611 5.032 ( 0.000 -0.000 7.611) 7.611 5.261 ( 0.000 0.000 -13.596) 13.596 5.261 ( 0.000 -0.000 13.596) 13.596 5.455 ( 0.000 0.000 -9.050) 9.050 5.455 ( 0.000 0.000 -9.050) 9.050 5.455 ( 0.000 0.000 9.050) 9.050 5.455 ( 0.000 0.000 9.050) 9.050 5.887 ( -0.000 0.000 -2.374) 2.374 5.887 ( -0.000 0.000 -2.374) 2.374 5.887 ( -0.000 0.000 2.374) 2.374 5.887 ( 0.000 -0.000 2.374) 2.374 5.964 ( 0.000 -0.000 -19.757) 19.757 5.964 ( -0.000 -0.000 19.757) 19.757 6.535 ( 0.000 -0.000 -2.653) 2.653 6.535 ( -0.000 -0.000 2.653) 2.653 6.625 ( 0.000 0.000 -6.347) 6.347 6.625 ( -0.000 0.000 -6.347) 6.347 6.625 ( 0.000 -0.000 6.347) 6.347 6.625 ( 0.000 0.000 6.347) 6.347 6.631 ( -0.000 0.000 -6.041) 6.041 6.631 ( -0.000 -0.000 6.041) 6.041 6.828 ( 0.000 0.000 -8.226) 8.226 6.828 ( 0.000 -0.000 -8.226) 8.226 6.828 ( 0.000 0.000 8.226) 8.226 6.828 ( 0.000 -0.000 8.226) 8.226 7.148 ( -0.000 0.000 -2.874) 2.874 7.148 ( 0.000 -0.000 2.874) 2.874 7.266 ( 0.000 -0.000 -3.229) 3.229 7.266 ( 0.000 0.000 -3.229) 3.229 7.266 ( 0.000 0.000 3.229) 3.229 7.266 ( 0.000 -0.000 3.229) 3.229 7.827 ( -0.000 0.000 -10.513) 10.513 7.827 ( 0.000 0.000 10.513) 10.513 7.969 ( 0.000 -0.000 -3.889) 3.889 7.969 ( 0.000 0.000 -3.889) 3.889 7.969 ( -0.000 0.000 3.889) 3.889 7.969 ( 0.000 0.000 3.889) 3.889 8.280 ( 0.000 0.000 -3.437) 3.437 8.280 ( 0.000 -0.000 -3.437) 3.437 8.280 ( -0.000 0.000 3.437) 3.437 8.280 ( 0.000 0.000 3.437) 3.437 8.479 ( 0.000 0.000 -12.577) 12.577 8.479 ( 0.000 0.000 12.577) 12.577 8.964 ( 0.000 0.000 -0.032) 0.032 8.964 ( -0.000 -0.000 -0.032) 0.032 8.964 ( 0.000 -0.000 0.032) 0.032 8.964 ( 0.000 0.000 0.032) 0.032 9.025 ( -0.000 0.000 -1.568) 1.568 9.025 ( -0.000 0.000 1.568) 1.568 9.486 ( 0.000 0.000 -6.784) 6.784 9.486 ( 0.000 0.000 6.784) 6.784 9.593 ( 0.000 0.000 -3.934) 3.934 9.593 ( 0.000 0.000 -3.934) 3.934 9.593 ( 0.000 -0.000 3.934) 3.934 9.593 ( 0.000 0.000 3.934) 3.934 10.630 ( -0.000 0.000 -5.823) 5.823 10.630 ( -0.000 0.000 -5.823) 5.823 10.630 ( 0.000 -0.000 5.823) 5.823 10.630 ( 0.000 -0.000 5.823) 5.823 10.674 ( 0.000 -0.000 -0.095) 0.095 10.674 ( -0.000 0.000 0.095) 0.095 10.790 ( -0.000 -0.000 -11.843) 11.843 10.790 ( -0.000 0.000 11.843) 11.843 11.169 ( 0.000 0.000 -0.633) 0.633 11.169 ( -0.000 -0.000 -0.633) 0.633 11.169 ( 0.000 0.000 0.633) 0.633 11.169 ( -0.000 -0.000 0.633) 0.633 16.543 ( 0.000 0.000 -5.152) 5.152 16.543 ( 0.000 0.000 -5.152) 5.152 16.543 ( 0.000 0.000 5.152) 5.152 16.543 ( 0.000 0.000 5.152) 5.152 16.889 ( 0.000 0.000 -3.882) 3.882 16.889 ( -0.000 -0.000 -3.882) 3.882 16.889 ( 0.000 0.000 3.882) 3.882 16.889 ( 0.000 0.000 3.882) 3.882 17.231 ( 0.000 0.000 -1.765) 1.765 17.231 ( -0.000 0.000 1.765) 1.765 17.317 ( 0.000 -0.000 -1.252) 1.252 17.317 ( 0.000 0.000 -1.252) 1.252 17.317 ( 0.000 0.000 1.252) 1.252 17.317 ( -0.000 0.000 1.252) 1.252 18.247 ( 0.000 -0.000 -3.555) 3.555 18.247 ( -0.000 -0.000 3.555) 3.555 18.669 ( 0.000 0.000 -3.609) 3.609 18.669 ( 0.000 -0.000 -3.609) 3.609 18.669 ( 0.000 0.000 3.609) 3.609 18.669 ( 0.000 -0.000 3.609) 3.609 19.907 ( 0.000 0.000 -0.643) 0.643 19.907 ( 0.000 0.000 -0.643) 0.643 19.907 ( 0.000 0.000 0.643) 0.643 19.907 ( 0.000 -0.000 0.643) 0.643 20.304 ( 0.000 0.000 -2.387) 2.387 20.304 ( 0.000 0.000 2.387) 2.387 21.294 ( 0.000 0.000 -1.428) 1.428 21.294 ( -0.000 0.000 1.428) 1.428 21.604 ( 0.000 0.000 -4.331) 4.331 21.604 ( 0.000 0.000 4.331) 4.331 26.698 ( 0.000 0.000 -0.357) 0.357 26.698 ( 0.000 0.000 0.357) 0.357 27.210 ( 0.000 0.000 -1.069) 1.069 27.210 ( 0.000 0.000 1.069) 1.069 27.418 ( 0.000 -0.000 -0.745) 0.745 27.418 ( -0.000 0.000 -0.745) 0.745 27.418 ( 0.000 0.000 0.745) 0.745 27.418 ( -0.000 -0.000 0.745) 0.745 27.673 ( -0.000 0.000 -2.655) 2.655 27.673 ( -0.000 0.000 2.655) 2.655 35.605 ( 0.000 0.000 -0.093) 0.093 35.605 ( 0.000 0.000 -0.093) 0.093 35.605 ( 0.000 0.000 0.093) 0.093 35.605 ( -0.000 -0.000 0.093) 0.093 36.470 ( 0.000 0.000 -3.310) 3.310 36.470 ( 0.000 0.000 3.310) 3.310 37.053 ( 0.000 -0.000 -8.545) 8.545 37.053 ( 0.000 0.000 -8.545) 8.545 37.053 ( 0.000 -0.000 8.545) 8.545 37.053 ( -0.000 0.000 8.545) 8.545 37.846 ( 0.000 0.000 -5.470) 5.470 37.846 ( 0.000 -0.000 -5.470) 5.470 37.846 ( 0.000 0.000 5.470) 5.470 37.846 ( 0.000 -0.000 5.470) 5.470 39.268 ( 0.000 0.000 -1.835) 1.835 39.268 ( -0.000 0.000 -1.835) 1.835 39.268 ( 0.000 0.000 1.835) 1.835 39.268 ( -0.000 0.000 1.835) 1.835 40.165 ( 0.000 0.000 -8.989) 8.989 40.165 ( 0.000 0.000 8.989) 8.989 ======================= Grid point 174 (30/35) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.086 ( 0.112 0.065 -11.318) 11.319 2.086 ( 0.112 0.065 11.318) 11.319 2.108 ( 2.124 1.226 -11.199) 11.464 2.108 ( 2.124 1.226 11.199) 11.464 2.991 ( -1.070 -0.618 -9.958) 10.034 2.991 ( -1.070 -0.618 9.958) 10.034 2.997 ( -1.381 -0.797 -8.232) 8.385 2.997 ( -1.381 -0.797 8.232) 8.385 3.264 ( -0.254 -0.146 -6.281) 6.287 3.264 ( -0.254 -0.146 6.281) 6.287 3.276 ( -5.373 -3.102 -3.501) 7.124 3.276 ( -5.373 -3.102 3.501) 7.124 3.553 ( 3.995 2.307 -7.299) 8.634 3.553 ( 3.995 2.307 7.299) 8.634 3.631 ( 8.316 4.801 -6.606) 11.655 3.631 ( 8.316 4.801 6.606) 11.655 4.039 ( 2.893 1.670 -8.163) 8.821 4.039 ( 2.893 1.670 8.163) 8.821 4.215 ( 1.967 1.136 -1.358) 2.646 4.215 ( 1.967 1.136 1.358) 2.646 4.401 ( 2.872 1.658 -3.351) 4.715 4.401 ( 2.872 1.658 3.351) 4.715 4.441 ( 5.831 3.366 -2.364) 7.136 4.441 ( 5.831 3.366 2.364) 7.136 4.816 ( -2.874 -1.659 -5.268) 6.226 4.816 ( -2.874 -1.659 5.268) 6.226 4.937 ( -4.792 -2.767 -2.335) 6.006 4.937 ( -4.792 -2.767 2.335) 6.006 5.112 ( 4.378 2.527 -4.513) 6.776 5.112 ( 4.378 2.527 4.513) 6.776 5.332 ( 2.027 1.170 -5.537) 6.011 5.332 ( 2.027 1.170 5.537) 6.011 5.453 ( -0.075 -0.043 -7.246) 7.247 5.453 ( -0.075 -0.043 7.246) 7.247 5.487 ( 3.766 2.174 -12.262) 13.010 5.487 ( 3.766 2.174 12.262) 13.010 5.874 ( -1.088 -0.628 -2.475) 2.776 5.874 ( -1.088 -0.628 2.475) 2.776 5.877 ( -1.522 -0.879 -3.048) 3.518 5.877 ( -1.522 -0.879 3.048) 3.518 5.983 ( 2.767 1.598 -15.468) 15.795 5.983 ( 2.767 1.598 15.468) 15.795 6.484 ( -7.990 -4.613 -2.734) 9.622 6.484 ( -7.990 -4.613 2.734) 9.622 6.493 ( -2.659 -1.535 -3.025) 4.310 6.493 ( -2.659 -1.535 3.025) 4.310 6.632 ( -2.420 -1.397 -5.844) 6.478 6.632 ( -2.420 -1.397 5.844) 6.478 6.647 ( 1.219 0.704 -3.271) 3.561 6.647 ( 1.219 0.704 3.271) 3.561 6.896 ( 4.588 2.649 -8.252) 9.807 6.896 ( 4.588 2.649 8.252) 9.807 6.921 ( 5.929 3.423 -6.791) 9.643 6.921 ( 5.929 3.423 6.791) 9.643 7.057 ( -4.995 -2.884 -2.225) 6.182 7.057 ( -4.995 -2.884 2.225) 6.182 7.182 ( -6.457 -3.728 -3.432) 8.208 7.182 ( -6.457 -3.728 3.432) 8.208 7.317 ( 2.274 1.313 -3.861) 4.670 7.317 ( 2.274 1.313 3.861) 4.670 7.800 ( -4.953 -2.860 -6.448) 8.619 7.800 ( -4.953 -2.860 6.448) 8.619 7.939 ( -0.590 -0.341 -6.709) 6.744 7.939 ( -0.590 -0.341 6.709) 6.744 8.000 ( 1.831 1.057 -3.341) 3.954 8.000 ( 1.831 1.057 3.341) 3.954 8.201 ( -3.251 -1.877 -2.465) 4.491 8.201 ( -3.251 -1.877 2.465) 4.491 8.305 ( 2.621 1.513 -3.817) 4.871 8.305 ( 2.621 1.513 3.817) 4.871 8.615 ( 8.340 4.815 -9.988) 13.874 8.615 ( 8.340 4.815 9.988) 13.874 8.863 ( -5.997 -3.462 -1.336) 7.052 8.863 ( -5.997 -3.462 1.336) 7.052 8.976 ( 1.259 0.727 -0.662) 1.597 8.976 ( 1.259 0.727 0.662) 1.597 9.060 ( 0.797 0.460 -2.273) 2.452 9.060 ( 0.797 0.460 2.273) 2.452 9.416 ( -4.904 -2.832 -4.337) 7.133 9.416 ( -4.904 -2.832 4.337) 7.133 9.631 ( 2.321 1.340 -4.061) 4.866 9.631 ( 2.321 1.340 4.061) 4.866 9.679 ( 7.257 4.190 -3.741) 9.177 9.679 ( 7.257 4.190 3.741) 9.177 10.447 ( -11.584 -6.688 -1.965) 13.519 10.447 ( -11.584 -6.688 1.965) 13.519 10.599 ( -3.025 -1.746 -5.803) 6.773 10.599 ( -3.025 -1.746 5.803) 6.773 10.772 ( 4.426 2.555 -5.871) 7.783 10.772 ( 4.426 2.555 5.871) 7.783 10.779 ( -0.809 -0.467 -10.316) 10.358 10.779 ( -0.809 -0.467 10.316) 10.358 11.163 ( -0.478 -0.276 -4.054) 4.091 11.163 ( -0.478 -0.276 4.054) 4.091 11.210 ( 3.160 1.824 -4.050) 5.451 11.210 ( 3.160 1.824 4.050) 5.451 16.548 ( 0.467 0.270 -4.824) 4.855 16.548 ( 0.467 0.270 4.824) 4.855 16.554 ( 0.947 0.547 -4.670) 4.796 16.554 ( 0.947 0.547 4.670) 4.796 16.879 ( -0.892 -0.515 -3.773) 3.911 16.879 ( -0.892 -0.515 3.773) 3.911 16.885 ( -0.401 -0.231 -3.488) 3.519 16.885 ( -0.401 -0.231 3.488) 3.519 17.208 ( -1.810 -1.045 -2.213) 3.044 17.208 ( -1.810 -1.045 2.213) 3.044 17.309 ( -0.624 -0.361 -1.205) 1.404 17.309 ( -0.624 -0.361 1.205) 1.404 17.314 ( -0.204 -0.118 -1.120) 1.145 17.314 ( -0.204 -0.118 1.120) 1.145 18.248 ( 0.146 0.084 -3.164) 3.168 18.248 ( 0.146 0.084 3.164) 3.168 18.667 ( -0.156 -0.090 -3.893) 3.897 18.667 ( -0.156 -0.090 3.893) 3.897 18.693 ( 1.963 1.134 -3.608) 4.261 18.693 ( 1.963 1.134 3.608) 4.261 19.907 ( 0.024 0.014 -0.560) 0.560 19.907 ( 0.024 0.014 0.560) 0.560 19.933 ( 2.250 1.299 -0.208) 2.606 19.933 ( 2.250 1.299 0.208) 2.606 20.295 ( -0.785 -0.453 -2.174) 2.355 20.295 ( -0.785 -0.453 2.174) 2.355 21.308 ( 1.227 0.708 -1.328) 1.941 21.308 ( 1.227 0.708 1.328) 1.941 21.586 ( -1.585 -0.915 -4.860) 5.193 21.586 ( -1.585 -0.915 4.860) 5.193 26.694 ( -0.369 -0.213 -0.386) 0.575 26.694 ( -0.369 -0.213 0.386) 0.575 27.207 ( -0.255 -0.147 -1.201) 1.237 27.207 ( -0.255 -0.147 1.201) 1.237 27.418 ( 0.008 0.005 -0.679) 0.679 27.418 ( 0.008 0.005 0.679) 0.679 27.427 ( 0.881 0.509 -0.596) 1.179 27.427 ( 0.881 0.509 0.596) 1.179 27.658 ( -1.292 -0.746 -2.392) 2.819 27.658 ( -1.292 -0.746 2.392) 2.819 35.615 ( 0.827 0.477 -0.226) 0.981 35.615 ( 0.827 0.477 0.226) 0.981 35.651 ( 3.884 2.243 -0.712) 4.541 35.651 ( 3.884 2.243 0.712) 4.541 36.440 ( -2.432 -1.404 -2.976) 4.092 36.440 ( -2.432 -1.404 2.976) 4.092 37.041 ( -1.084 -0.626 -8.077) 8.174 37.041 ( -1.084 -0.626 8.077) 8.174 37.101 ( 4.066 2.347 -8.985) 10.138 37.101 ( 4.066 2.347 8.985) 10.138 37.831 ( -1.347 -0.778 -5.845) 6.048 37.831 ( -1.347 -0.778 5.845) 6.048 37.852 ( 0.545 0.314 -6.150) 6.182 37.852 ( 0.545 0.314 6.150) 6.182 39.232 ( -3.029 -1.749 -2.667) 4.399 39.232 ( -3.029 -1.749 2.667) 4.399 39.261 ( -0.634 -0.366 -2.768) 2.864 39.261 ( -0.634 -0.366 2.768) 2.864 40.179 ( 1.172 0.677 -8.203) 8.313 40.179 ( 1.172 0.677 8.203) 8.313 ======================= Grid point 176 (31/35) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.086 ( -0.079 -0.045 -8.358) 8.359 2.086 ( -0.079 -0.045 8.358) 8.359 2.162 ( 2.550 1.472 -7.639) 8.187 2.162 ( 2.550 1.472 7.639) 8.187 2.942 ( -3.434 -1.983 -5.685) 6.931 2.942 ( -3.434 -1.983 5.685) 6.931 2.983 ( 0.317 0.183 -5.950) 5.961 2.983 ( 0.317 0.183 5.950) 5.961 3.190 ( -2.265 -1.308 -6.731) 7.221 3.190 ( -2.265 -1.308 6.731) 7.221 3.248 ( -1.149 -0.663 -2.604) 2.922 3.248 ( -1.149 -0.663 2.604) 2.922 3.638 ( 3.250 1.876 -7.410) 8.306 3.638 ( 3.250 1.876 7.410) 8.306 3.767 ( 3.823 2.207 -3.343) 5.538 3.767 ( 3.823 2.207 3.343) 5.538 4.105 ( 2.494 1.440 -4.083) 4.996 4.105 ( 2.494 1.440 4.083) 4.996 4.221 ( -1.020 -0.589 -2.486) 2.751 4.221 ( -1.020 -0.589 2.486) 2.751 4.523 ( 7.779 4.491 -4.225) 9.927 4.523 ( 7.779 4.491 4.225) 9.927 4.577 ( 4.338 2.504 -1.860) 5.343 4.577 ( 4.338 2.504 1.860) 5.343 4.788 ( -0.716 -0.413 -6.176) 6.231 4.788 ( -0.716 -0.413 6.176) 6.231 4.938 ( 6.166 3.560 -1.960) 7.385 4.938 ( 6.166 3.560 1.960) 7.385 5.169 ( 1.382 0.798 -2.985) 3.385 5.169 ( 1.382 0.798 2.985) 3.385 5.331 ( -0.654 -0.377 -5.203) 5.258 5.331 ( -0.654 -0.377 5.203) 5.258 5.446 ( -0.974 -0.562 -2.988) 3.192 5.446 ( -0.974 -0.562 2.988) 3.192 5.557 ( 1.336 0.771 -11.490) 11.593 5.557 ( 1.336 0.771 11.490) 11.593 5.825 ( -2.918 -1.685 -6.311) 7.155 5.825 ( -2.918 -1.685 6.311) 7.155 5.852 ( -0.609 -0.352 -2.547) 2.642 5.852 ( -0.609 -0.352 2.547) 2.642 6.086 ( 5.896 3.404 -9.303) 11.529 6.086 ( 5.896 3.404 9.303) 11.529 6.326 ( -6.152 -3.552 -3.619) 7.972 6.326 ( -6.152 -3.552 3.619) 7.972 6.438 ( -2.550 -1.472 -4.882) 5.702 6.438 ( -2.550 -1.472 4.882) 5.702 6.579 ( -1.881 -1.086 -6.849) 7.185 6.579 ( -1.881 -1.086 6.849) 7.185 6.663 ( 0.100 0.058 -2.581) 2.583 6.663 ( 0.100 0.058 2.581) 2.583 6.915 ( -3.900 -2.252 -2.064) 4.954 6.915 ( -3.900 -2.252 2.064) 4.954 6.915 ( -3.438 -1.985 -5.028) 6.406 6.915 ( -3.438 -1.985 5.028) 6.406 7.092 ( 5.406 3.121 -7.159) 9.498 7.092 ( 5.406 3.121 7.159) 9.498 7.095 ( -0.714 -0.412 -5.577) 5.638 7.095 ( -0.714 -0.412 5.577) 5.638 7.339 ( -0.002 -0.001 -4.508) 4.508 7.339 ( -0.002 -0.001 4.508) 4.508 7.643 ( -6.801 -3.927 -1.992) 8.102 7.643 ( -6.801 -3.927 1.992) 8.102 7.951 ( 0.286 0.165 -7.405) 7.412 7.951 ( 0.286 0.165 7.405) 7.412 8.011 ( -0.717 -0.414 -2.502) 2.635 8.011 ( -0.717 -0.414 2.502) 2.635 8.195 ( 2.418 1.396 -2.007) 3.438 8.195 ( 2.418 1.396 2.007) 3.438 8.384 ( 3.955 2.283 -3.125) 5.533 8.384 ( 3.955 2.283 3.125) 5.533 8.724 ( 0.684 0.395 -5.929) 5.982 8.724 ( 0.684 0.395 5.929) 5.982 8.760 ( -3.309 -1.910 -2.016) 4.320 8.760 ( -3.309 -1.910 2.016) 4.320 9.043 ( 5.477 3.162 -4.662) 7.857 9.043 ( 5.477 3.162 4.662) 7.857 9.056 ( -0.794 -0.458 -2.522) 2.683 9.056 ( -0.794 -0.458 2.522) 2.683 9.317 ( -4.086 -2.359 -1.348) 4.907 9.317 ( -4.086 -2.359 1.348) 4.907 9.681 ( 2.559 1.477 -2.324) 3.759 9.681 ( 2.559 1.477 2.324) 3.759 9.855 ( 8.068 4.658 -2.860) 9.746 9.855 ( 8.068 4.658 2.860) 9.746 10.190 ( -11.390 -6.576 -3.028) 13.496 10.190 ( -11.390 -6.576 3.028) 13.496 10.507 ( -5.026 -2.902 -4.477) 7.329 10.507 ( -5.026 -2.902 4.477) 7.329 10.764 ( -0.492 -0.284 -6.225) 6.251 10.764 ( -0.492 -0.284 6.225) 6.251 10.851 ( 2.818 1.627 -6.135) 6.945 10.851 ( 2.818 1.627 6.135) 6.945 11.152 ( -0.446 -0.257 -6.751) 6.771 11.152 ( -0.446 -0.257 6.751) 6.771 11.272 ( 2.256 1.303 -6.713) 7.201 11.272 ( 2.256 1.303 6.713) 7.201 16.560 ( 0.552 0.318 -3.298) 3.359 16.560 ( 0.552 0.318 3.298) 3.359 16.576 ( 0.926 0.534 -3.523) 3.681 16.576 ( 0.926 0.534 3.523) 3.681 16.857 ( -1.007 -0.582 -2.967) 3.187 16.857 ( -1.007 -0.582 2.967) 3.187 16.874 ( -0.512 -0.296 -2.154) 2.234 16.874 ( -0.512 -0.296 2.154) 2.234 17.171 ( -1.360 -0.785 -3.008) 3.393 17.171 ( -1.360 -0.785 3.008) 3.393 17.294 ( -0.670 -0.387 -0.905) 1.191 17.294 ( -0.670 -0.387 0.905) 1.191 17.310 ( -0.180 -0.104 -0.890) 0.914 17.310 ( -0.180 -0.104 0.890) 0.914 18.252 ( 0.141 0.082 -2.089) 2.095 18.252 ( 0.141 0.082 2.089) 2.095 18.664 ( -0.151 -0.087 -4.348) 4.351 18.664 ( -0.151 -0.087 4.348) 4.351 18.735 ( 1.681 0.970 -3.111) 3.667 18.735 ( 1.681 0.970 3.111) 3.667 19.907 ( 0.024 0.014 -0.341) 0.342 19.907 ( 0.024 0.014 0.341) 0.342 19.987 ( 2.462 1.421 -0.868) 2.972 19.987 ( 2.462 1.421 0.868) 2.972 20.274 ( -1.036 -0.598 -1.462) 1.889 20.274 ( -1.036 -0.598 1.462) 1.889 21.341 ( 1.727 0.997 -1.119) 2.286 21.341 ( 1.727 0.997 1.119) 2.286 21.544 ( -2.054 -1.186 -6.302) 6.734 21.544 ( -2.054 -1.186 6.302) 6.734 26.685 ( -0.361 -0.209 -0.364) 0.554 26.685 ( -0.361 -0.209 0.364) 0.554 27.201 ( -0.246 -0.142 -1.434) 1.462 27.201 ( -0.246 -0.142 1.434) 1.462 27.418 ( 0.008 0.005 -0.517) 0.517 27.418 ( 0.008 0.005 0.517) 0.517 27.451 ( 1.200 0.693 -1.170) 1.813 27.451 ( 1.200 0.693 1.170) 1.813 27.625 ( -1.580 -0.912 -1.559) 2.400 27.625 ( -1.580 -0.912 1.559) 2.400 35.635 ( 0.864 0.499 -0.257) 1.030 35.635 ( 0.864 0.499 0.257) 1.030 35.742 ( 3.943 2.277 -1.151) 4.696 35.742 ( 3.943 2.277 1.151) 4.696 36.387 ( -2.086 -1.205 -2.051) 3.164 36.387 ( -2.086 -1.205 2.051) 3.164 37.012 ( -1.328 -0.766 -6.307) 6.491 37.012 ( -1.328 -0.766 6.307) 6.491 37.195 ( 4.069 2.349 -10.222) 11.250 37.195 ( 4.069 2.349 10.222) 11.250 37.795 ( -1.718 -0.992 -6.990) 7.266 37.795 ( -1.718 -0.992 6.990) 7.266 37.866 ( 0.629 0.363 -7.420) 7.455 37.866 ( 0.629 0.363 7.420) 7.455 39.164 ( -2.811 -1.623 -2.347) 4.005 39.164 ( -2.811 -1.623 2.347) 4.005 39.246 ( -0.648 -0.374 -3.981) 4.051 39.246 ( -0.648 -0.374 3.981) 4.051 40.204 ( 0.951 0.549 -6.190) 6.287 40.204 ( 0.951 0.549 6.190) 6.287 ======================= Grid point 178 (32/35) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( 0.000 0.000 -6.974) 6.974 2.085 ( 0.000 0.000 6.974) 6.974 2.194 ( 0.000 0.000 -5.480) 5.480 2.194 ( 0.000 0.000 5.480) 5.480 2.895 ( 0.000 0.000 -7.811) 7.811 2.895 ( 0.000 0.000 7.811) 7.811 2.991 ( 0.000 0.000 -3.616) 3.616 2.991 ( 0.000 0.000 3.616) 3.616 3.170 ( 0.000 0.000 -7.551) 7.551 3.170 ( 0.000 0.000 7.551) 7.551 3.231 ( 0.000 0.000 -1.337) 1.337 3.231 ( 0.000 0.000 1.337) 1.337 3.674 ( 0.000 0.000 -10.103) 10.103 3.674 ( 0.000 0.000 10.103) 10.103 3.804 ( 0.000 0.000 -1.926) 1.926 3.804 ( 0.000 0.000 1.926) 1.926 4.131 ( 0.000 0.000 -1.805) 1.805 4.131 ( 0.000 0.000 1.805) 1.805 4.205 ( 0.000 0.000 -3.884) 3.884 4.205 ( 0.000 0.000 3.884) 3.884 4.609 ( 0.000 0.000 -1.262) 1.262 4.609 ( 0.000 0.000 1.262) 1.262 4.649 ( 0.000 0.000 -1.814) 1.814 4.649 ( 0.000 0.000 1.814) 1.814 4.755 ( 0.000 0.000 -7.331) 7.331 4.755 ( 0.000 0.000 7.331) 7.331 5.060 ( 0.000 0.000 -2.418) 2.418 5.060 ( 0.000 0.000 2.418) 2.418 5.188 ( 0.000 0.000 -7.505) 7.505 5.188 ( 0.000 0.000 7.505) 7.505 5.331 ( 0.000 0.000 -5.073) 5.073 5.331 ( -0.000 -0.000 5.073) 5.073 5.424 ( 0.000 0.000 -0.563) 0.563 5.424 ( 0.000 0.000 0.563) 0.563 5.553 ( 0.000 0.000 -10.493) 10.493 5.553 ( 0.000 0.000 10.493) 10.493 5.784 ( 0.000 0.000 -7.368) 7.368 5.784 ( 0.000 0.000 7.368) 7.368 5.849 ( 0.000 0.000 -2.576) 2.576 5.849 ( 0.000 0.000 2.576) 2.576 6.165 ( -0.000 -0.000 -2.407) 2.407 6.165 ( 0.000 0.000 2.407) 2.407 6.255 ( 0.000 0.000 -2.512) 2.512 6.255 ( 0.000 0.000 2.512) 2.512 6.401 ( 0.000 0.000 -0.137) 0.137 6.401 ( 0.000 0.000 0.137) 0.137 6.560 ( 0.000 0.000 -6.857) 6.857 6.560 ( 0.000 0.000 6.857) 6.857 6.660 ( 0.000 0.000 -0.156) 0.156 6.660 ( 0.000 0.000 0.156) 0.156 6.863 ( -0.000 -0.000 -1.938) 1.938 6.863 ( 0.000 0.000 1.938) 1.938 6.867 ( 0.000 0.000 -0.846) 0.846 6.867 ( 0.000 0.000 0.846) 0.846 7.087 ( 0.000 0.000 -8.028) 8.028 7.087 ( 0.000 0.000 8.028) 8.028 7.160 ( 0.000 0.000 -8.576) 8.576 7.160 ( -0.000 -0.000 8.576) 8.576 7.333 ( 0.000 0.000 -3.870) 3.870 7.333 ( 0.000 0.000 3.870) 3.870 7.572 ( 0.000 0.000 -0.124) 0.124 7.572 ( 0.000 0.000 0.124) 0.124 7.949 ( 0.000 0.000 -6.593) 6.593 7.949 ( 0.000 0.000 6.593) 6.593 7.997 ( 0.000 0.000 -0.646) 0.646 7.997 ( 0.000 0.000 0.646) 0.646 8.242 ( 0.000 0.000 -2.450) 2.450 8.242 ( 0.000 0.000 2.450) 2.450 8.432 ( 0.000 0.000 -2.129) 2.129 8.432 ( 0.000 0.000 2.129) 2.129 8.705 ( 0.000 0.000 -2.572) 2.572 8.705 ( 0.000 0.000 2.572) 2.572 8.726 ( 0.000 0.000 -0.012) 0.012 8.726 ( 0.000 0.000 0.012) 0.012 9.044 ( 0.000 0.000 -2.490) 2.490 9.044 ( 0.000 0.000 2.490) 2.490 9.137 ( 0.000 0.000 -3.955) 3.955 9.137 ( 0.000 0.000 3.955) 3.955 9.256 ( 0.000 0.000 -1.923) 1.923 9.256 ( 0.000 0.000 1.924) 1.924 9.724 ( 0.000 0.000 -3.386) 3.386 9.724 ( 0.000 0.000 3.386) 3.386 9.958 ( 0.000 0.000 -0.017) 0.017 9.958 ( 0.000 0.000 0.017) 0.017 10.042 ( 0.000 0.000 -1.364) 1.364 10.042 ( 0.000 0.000 1.364) 1.364 10.437 ( 0.000 0.000 -1.272) 1.272 10.437 ( 0.000 0.000 1.272) 1.272 10.759 ( 0.000 0.000 -2.830) 2.830 10.759 ( 0.000 0.000 2.830) 2.830 10.883 ( 0.000 0.000 -5.747) 5.747 10.883 ( 0.000 0.000 5.747) 5.747 11.147 ( 0.000 0.000 -7.578) 7.578 11.147 ( 0.000 0.000 7.578) 7.578 11.297 ( 0.000 0.000 -7.745) 7.745 11.297 ( 0.000 0.000 7.745) 7.745 16.567 ( 0.000 0.000 -0.285) 0.285 16.567 ( 0.000 0.000 0.285) 0.285 16.587 ( 0.000 0.000 -2.821) 2.821 16.587 ( 0.000 0.000 2.821) 2.821 16.844 ( 0.000 0.000 -1.681) 1.681 16.844 ( 0.000 0.000 1.681) 1.681 16.868 ( 0.000 0.000 -0.429) 0.429 16.868 ( 0.000 0.000 0.429) 0.429 17.156 ( 0.000 0.000 -3.317) 3.317 17.156 ( 0.000 0.000 3.317) 3.317 17.286 ( 0.000 0.000 -0.244) 0.244 17.286 ( 0.000 0.000 0.244) 0.244 17.308 ( 0.000 0.000 -0.800) 0.800 17.308 ( 0.000 0.000 0.800) 0.800 18.253 ( 0.000 0.000 -1.160) 1.160 18.253 ( 0.000 0.000 1.160) 1.160 18.662 ( 0.000 0.000 -4.529) 4.529 18.662 ( 0.000 0.000 4.529) 4.529 18.754 ( 0.000 0.000 -2.582) 2.582 18.754 ( 0.000 0.000 2.582) 2.582 19.908 ( 0.000 0.000 -0.139) 0.139 19.908 ( 0.000 0.000 0.139) 0.139 20.017 ( 0.000 0.000 -1.368) 1.368 20.017 ( 0.000 0.000 1.368) 1.368 20.261 ( 0.000 0.000 -0.446) 0.446 20.261 ( 0.000 0.000 0.446) 0.446 21.365 ( 0.000 0.000 -1.588) 1.588 21.365 ( 0.000 0.000 1.588) 1.588 21.517 ( 0.000 0.000 -7.673) 7.673 21.517 ( -0.000 -0.000 7.673) 7.673 26.681 ( 0.000 0.000 -0.291) 0.291 26.681 ( 0.000 0.000 0.291) 0.291 27.198 ( 0.000 0.000 -1.538) 1.538 27.198 ( 0.000 0.000 1.538) 1.538 27.418 ( 0.000 0.000 -0.410) 0.410 27.418 ( 0.000 0.000 0.410) 0.410 27.467 ( 0.000 0.000 -1.899) 1.899 27.467 ( 0.000 0.000 1.899) 1.899 27.605 ( 0.000 0.000 -0.757) 0.757 27.605 ( 0.000 0.000 0.757) 0.757 35.645 ( 0.000 0.000 -0.172) 0.172 35.645 ( 0.000 0.000 0.172) 0.172 35.789 ( 0.000 0.000 -0.262) 0.262 35.789 ( 0.000 0.000 0.262) 0.262 36.363 ( 0.000 0.000 -1.293) 1.293 36.363 ( 0.000 0.000 1.293) 1.293 36.996 ( 0.000 0.000 -4.525) 4.525 36.996 ( 0.000 0.000 4.525) 4.525 37.244 ( 0.000 0.000 -11.173) 11.173 37.244 ( 0.000 0.000 11.173) 11.173 37.774 ( 0.000 0.000 -7.913) 7.913 37.774 ( 0.000 0.000 7.913) 7.913 37.873 ( 0.000 0.000 -8.009) 8.009 37.873 ( 0.000 0.000 8.009) 8.009 39.131 ( 0.000 0.000 -0.790) 0.790 39.131 ( 0.000 0.000 0.790) 0.790 39.238 ( 0.000 0.000 -4.440) 4.440 39.238 ( 0.000 0.000 4.440) 4.440 40.215 ( 0.000 0.000 -4.813) 4.813 40.215 ( 0.000 0.000 4.813) 4.813 ======================= Grid point 188 (33/35) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.080 ( -0.368 -0.637 -4.816) 4.872 2.080 ( -0.368 -0.637 4.816) 4.872 2.153 ( 1.939 3.358 -4.202) 5.718 2.153 ( 1.939 3.358 4.202) 5.718 2.954 ( -1.582 -2.740 -0.565) 3.214 2.954 ( -1.582 -2.740 0.565) 3.214 2.986 ( -0.501 -0.868 -3.239) 3.390 2.986 ( -0.501 -0.868 3.239) 3.390 3.209 ( -1.074 -1.861 -5.356) 5.771 3.209 ( -1.074 -1.861 5.356) 5.771 3.278 ( -0.017 -0.030 -6.213) 6.213 3.278 ( -0.017 -0.030 6.213) 6.213 3.543 ( -0.515 -0.892 -4.717) 4.828 3.543 ( -0.515 -0.892 4.717) 4.828 3.811 ( 5.954 10.312 -3.693) 12.467 3.811 ( 5.954 10.312 3.693) 12.467 4.078 ( 1.119 1.939 -5.777) 6.195 4.078 ( 1.119 1.939 5.777) 6.195 4.252 ( 1.251 2.166 -0.807) 2.628 4.252 ( 1.251 2.166 0.807) 2.628 4.421 ( 1.607 2.784 -4.284) 5.356 4.421 ( 1.607 2.784 4.284) 5.356 4.562 ( 3.428 5.938 -2.289) 7.228 4.562 ( 3.428 5.938 2.289) 7.228 4.806 ( 0.572 0.990 -1.982) 2.288 4.806 ( 0.572 0.990 1.982) 2.288 4.904 ( 0.737 1.277 -0.535) 1.568 4.904 ( 0.737 1.277 0.535) 1.568 5.155 ( 0.905 1.567 -0.271) 1.830 5.155 ( 0.905 1.567 0.271) 1.830 5.331 ( -0.461 -0.798 -6.554) 6.618 5.331 ( -0.461 -0.798 6.554) 6.618 5.471 ( 0.909 1.575 -1.276) 2.222 5.471 ( 0.909 1.575 1.276) 2.222 5.544 ( 1.491 2.582 -9.630) 10.081 5.544 ( 1.491 2.582 9.630) 10.081 5.804 ( -2.279 -3.948 -0.157) 4.561 5.804 ( -2.279 -3.948 0.157) 4.561 5.899 ( 0.296 0.513 -5.762) 5.792 5.899 ( 0.296 0.513 5.762) 5.792 6.044 ( 2.844 4.926 -8.786) 10.467 6.044 ( 2.844 4.926 8.786) 10.467 6.345 ( -4.007 -6.940 -0.939) 8.069 6.345 ( -4.007 -6.940 0.939) 8.069 6.482 ( -1.402 -2.429 -0.211) 2.813 6.482 ( -1.402 -2.429 0.211) 2.813 6.562 ( -1.605 -2.781 -0.627) 3.271 6.562 ( -1.605 -2.781 0.627) 3.271 6.683 ( -0.450 -0.780 -1.016) 1.358 6.683 ( -0.450 -0.780 1.016) 1.358 6.870 ( -0.791 -1.371 -5.456) 5.681 6.870 ( -0.791 -1.371 5.456) 5.681 7.001 ( -0.705 -1.221 -2.601) 2.959 7.001 ( -0.705 -1.221 2.601) 2.959 7.054 ( 0.870 1.508 -3.904) 4.274 7.054 ( 0.870 1.508 3.904) 4.274 7.124 ( 1.427 2.471 -5.289) 6.010 7.124 ( 1.427 2.471 5.289) 6.010 7.320 ( -0.591 -1.024 -3.865) 4.042 7.320 ( -0.591 -1.024 3.865) 4.042 7.734 ( -3.970 -6.877 -0.514) 7.958 7.734 ( -3.970 -6.877 0.514) 7.958 7.836 ( -2.381 -4.124 -2.815) 5.532 7.836 ( -2.381 -4.124 2.815) 5.532 8.039 ( -0.483 -0.837 -4.122) 4.234 8.039 ( -0.483 -0.837 4.122) 4.234 8.218 ( 2.191 3.794 -0.080) 4.382 8.218 ( 2.191 3.794 0.080) 4.382 8.363 ( 3.044 5.272 -1.833) 6.357 8.363 ( 3.044 5.272 1.833) 6.357 8.717 ( 2.131 3.692 -7.661) 8.767 8.717 ( 2.131 3.692 7.661) 8.767 8.776 ( -2.592 -4.490 -1.460) 5.386 8.776 ( -2.592 -4.490 1.460) 5.386 9.000 ( 0.105 0.182 -3.345) 3.352 9.000 ( 0.105 0.182 3.345) 3.352 9.073 ( 1.550 2.685 -1.812) 3.591 9.073 ( 1.550 2.685 1.812) 3.591 9.346 ( -2.140 -3.706 -1.087) 4.416 9.346 ( -2.140 -3.706 1.087) 4.416 9.659 ( 0.937 1.624 -2.900) 3.453 9.659 ( 0.937 1.624 2.900) 3.453 9.811 ( 4.986 8.636 -2.485) 10.277 9.811 ( 4.986 8.636 2.485) 10.277 10.256 ( -6.845 -11.856 -2.912) 13.997 10.256 ( -6.845 -11.856 2.912) 13.997 10.545 ( -2.729 -4.727 -3.693) 6.591 10.545 ( -2.729 -4.727 3.693) 6.591 10.742 ( -1.039 -1.800 -7.436) 7.721 10.742 ( -1.039 -1.800 7.436) 7.721 10.849 ( 2.345 4.062 -5.753) 7.423 10.849 ( 2.345 4.062 5.753) 7.423 11.158 ( -0.181 -0.313 -5.223) 5.236 11.158 ( -0.181 -0.313 5.223) 5.236 11.255 ( 1.482 2.566 -0.293) 2.978 11.255 ( 1.482 2.566 0.293) 2.978 16.546 ( -0.188 -0.325 -2.295) 2.326 16.546 ( -0.188 -0.325 2.295) 2.326 16.584 ( 1.311 2.271 -2.003) 3.300 16.584 ( 1.311 2.271 2.003) 3.300 16.860 ( -0.911 -1.579 -0.055) 1.824 16.860 ( -0.911 -1.579 0.055) 1.824 16.878 ( -0.232 -0.402 -0.579) 0.742 16.878 ( -0.232 -0.402 0.579) 0.742 17.181 ( -0.890 -1.542 -2.813) 3.329 17.181 ( -0.890 -1.542 2.813) 3.329 17.289 ( -0.810 -1.403 -0.561) 1.714 17.289 ( -0.810 -1.403 0.561) 1.714 17.319 ( 0.183 0.317 -0.377) 0.525 17.319 ( 0.183 0.317 0.377) 0.525 18.251 ( 0.097 0.167 -2.420) 2.427 18.251 ( 0.097 0.167 2.420) 2.427 18.665 ( -0.068 -0.119 -4.217) 4.219 18.665 ( -0.068 -0.119 4.217) 4.219 18.725 ( 1.119 1.939 -3.003) 3.746 18.725 ( 1.119 1.939 3.003) 3.746 19.906 ( -0.032 -0.056 -0.358) 0.364 19.906 ( -0.032 -0.056 0.358) 0.364 19.974 ( 1.655 2.867 -0.644) 3.372 19.974 ( 1.655 2.867 0.644) 3.372 20.280 ( -0.646 -1.119 -1.723) 2.154 20.280 ( -0.646 -1.119 1.723) 2.154 21.332 ( 1.039 1.799 -1.049) 2.327 21.332 ( 1.039 1.799 1.049) 2.327 21.556 ( -1.261 -2.185 -5.830) 6.352 21.556 ( -1.261 -2.185 5.830) 6.352 26.688 ( -0.243 -0.421 -0.375) 0.614 26.688 ( -0.243 -0.421 0.375) 0.614 27.203 ( -0.169 -0.292 -1.382) 1.423 27.203 ( -0.169 -0.292 1.382) 1.423 27.418 ( 0.005 0.008 -0.283) 0.283 27.418 ( 0.005 0.008 0.283) 0.283 27.445 ( 0.752 1.303 -0.117) 1.509 27.445 ( 0.752 1.303 0.117) 1.509 27.634 ( -1.004 -1.740 -1.842) 2.726 27.634 ( -1.004 -1.740 1.842) 2.726 35.634 ( 0.787 1.362 -0.078) 1.575 35.634 ( 0.787 1.362 0.078) 1.575 35.715 ( 2.393 4.145 -1.219) 4.939 35.715 ( 2.393 4.145 1.219) 4.939 36.399 ( -1.447 -2.506 -2.308) 3.701 36.399 ( -1.447 -2.506 2.308) 3.701 37.018 ( -0.922 -1.597 -6.757) 7.004 37.018 ( -0.922 -1.597 6.757) 7.004 37.173 ( 2.743 4.751 -9.892) 11.311 37.173 ( 2.743 4.751 9.892) 11.311 37.809 ( -0.814 -1.411 -6.014) 6.231 37.809 ( -0.814 -1.411 6.014) 6.231 37.858 ( 0.174 0.301 -6.548) 6.557 37.858 ( 0.174 0.301 6.548) 6.557 39.180 ( -1.889 -3.271 -0.868) 3.876 39.180 ( -1.889 -3.271 0.868) 3.876 39.250 ( -0.418 -0.724 -0.354) 0.908 39.250 ( -0.418 -0.724 0.354) 0.908 40.198 ( 0.648 1.123 -6.614) 6.740 40.198 ( 0.648 1.123 6.614) 6.740 ======================= Grid point 190 (34/35) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.068 ( 0.293 -1.419 -3.378) 3.675 2.068 ( 0.293 -1.419 3.378) 3.675 2.209 ( 0.631 2.864 -2.320) 3.739 2.209 ( 0.631 2.864 2.320) 3.739 2.900 ( -1.547 -1.830 -7.266) 7.651 2.900 ( -1.547 -1.830 7.266) 7.651 2.977 ( 0.527 -1.066 -1.896) 2.238 2.977 ( 0.527 -1.066 1.896) 2.238 3.206 ( -0.629 2.698 -6.730) 7.278 3.206 ( -0.629 2.698 6.730) 7.278 3.260 ( -2.596 1.678 -4.718) 5.640 3.260 ( -2.596 1.678 4.718) 5.640 3.543 ( 4.235 -6.565 -4.254) 8.896 3.543 ( 4.235 -6.565 4.254) 8.896 3.937 ( -1.953 9.715 -1.101) 9.970 3.937 ( -1.953 9.715 1.101) 9.970 4.098 ( 1.532 -1.963 -2.806) 3.752 4.098 ( 1.532 -1.963 2.806) 3.752 4.263 ( -3.593 5.535 -2.220) 6.962 4.263 ( -3.593 5.535 2.220) 6.962 4.555 ( 9.170 1.417 -3.629) 9.963 4.555 ( 9.170 1.417 3.629) 9.963 4.607 ( 2.277 -0.396 -1.482) 2.745 4.607 ( 2.277 -0.396 1.482) 2.745 4.792 ( -5.051 -0.798 -4.886) 7.073 4.792 ( -5.051 -0.798 4.886) 7.073 4.958 ( 5.016 -3.419 -3.269) 6.894 4.958 ( 5.016 -3.419 3.269) 6.894 5.196 ( 1.114 1.836 -4.015) 4.553 5.196 ( 1.114 1.836 4.015) 4.553 5.340 ( 1.157 2.866 -7.421) 8.039 5.340 ( 1.157 2.866 7.421) 8.039 5.484 ( -2.306 3.754 -1.266) 4.584 5.484 ( -2.306 3.754 1.266) 4.584 5.552 ( -0.663 -1.325 -8.088) 8.223 5.552 ( -0.663 -1.325 8.088) 8.223 5.763 ( 0.641 -2.490 -1.520) 2.987 5.763 ( 0.641 -2.490 1.520) 2.987 5.895 ( -2.116 3.138 -4.362) 5.775 5.895 ( -2.116 3.138 4.362) 5.775 6.108 ( 1.987 -2.360 -2.056) 3.708 6.108 ( 1.987 -2.360 2.056) 3.708 6.291 ( 0.757 2.348 -0.930) 2.636 6.291 ( 0.757 2.348 0.930) 2.636 6.415 ( -3.497 -2.169 -3.004) 5.095 6.415 ( -3.497 -2.169 3.004) 5.095 6.527 ( 0.895 -3.433 -4.665) 5.861 6.527 ( 0.895 -3.433 4.665) 5.861 6.633 ( -1.000 -3.618 -1.219) 3.947 6.633 ( -1.000 -3.618 1.219) 3.947 6.881 ( 0.537 3.160 -2.451) 4.035 6.881 ( 0.537 3.160 2.451) 4.035 6.950 ( -4.131 0.044 -0.712) 4.192 6.950 ( -4.131 0.044 0.712) 4.192 7.056 ( 0.107 1.775 -5.205) 5.501 7.056 ( 0.107 1.775 5.205) 5.501 7.210 ( 0.051 4.813 -7.803) 9.168 7.210 ( 0.051 4.813 7.803) 9.168 7.290 ( 1.083 -4.780 -4.171) 6.436 7.290 ( 1.083 -4.780 4.171) 6.436 7.610 ( -4.049 -0.168 -0.953) 4.163 7.610 ( -4.049 -0.168 0.953) 4.163 7.800 ( 4.412 -10.215 -2.629) 11.434 7.800 ( 4.412 -10.215 2.629) 11.434 8.013 ( -0.136 -1.503 -2.463) 2.889 8.013 ( -0.136 -1.503 2.463) 2.889 8.279 ( -0.162 4.586 -1.367) 4.789 8.279 ( -0.162 4.586 1.367) 4.789 8.474 ( 1.524 7.354 -2.438) 7.896 8.474 ( 1.524 7.354 2.438) 7.896 8.692 ( -1.280 -3.555 -2.054) 4.301 8.692 ( -1.280 -3.555 2.054) 4.301 8.747 ( -1.244 0.463 -1.800) 2.237 8.747 ( -1.244 0.463 1.800) 2.237 8.965 ( 1.155 -5.905 -2.578) 6.546 8.965 ( 1.155 -5.905 2.578) 6.546 9.180 ( 2.884 7.754 -6.020) 10.232 9.180 ( 2.884 7.754 6.020) 10.232 9.291 ( -3.008 -0.186 -3.627) 4.715 9.291 ( -3.008 -0.186 3.627) 4.715 9.698 ( 2.570 0.509 -1.791) 3.173 9.698 ( 2.570 0.509 1.791) 3.173 9.899 ( 0.274 -3.898 -1.009) 4.036 9.899 ( 0.274 -3.898 1.009) 4.036 10.122 ( -2.100 3.850 -2.624) 5.111 10.122 ( -2.100 3.850 2.624) 5.111 10.435 ( -3.129 -5.630 -2.349) 6.857 10.435 ( -3.129 -5.630 2.349) 6.857 10.722 ( 0.989 -2.659 -3.974) 4.883 10.722 ( 0.989 -2.659 3.974) 4.883 10.908 ( 0.308 3.296 -3.729) 4.987 10.908 ( 0.308 3.296 3.729) 4.987 11.151 ( -0.362 -0.128 -9.411) 9.419 11.151 ( -0.362 -0.128 9.411) 9.419 11.291 ( 0.862 0.711 -4.154) 4.302 11.291 ( 0.862 0.711 4.154) 4.302 16.540 ( 0.475 -1.233 -1.078) 1.705 16.540 ( 0.475 -1.233 1.078) 1.705 16.624 ( -0.102 3.296 -1.327) 3.555 16.624 ( -0.102 3.296 1.327) 3.555 16.828 ( -0.193 -2.323 -0.810) 2.468 16.828 ( -0.193 -2.323 0.810) 2.468 16.873 ( -0.202 0.095 -1.236) 1.256 16.873 ( -0.202 0.095 1.236) 1.256 17.161 ( -0.488 -0.227 -3.288) 3.332 17.161 ( -0.488 -0.227 3.288) 3.332 17.268 ( 0.110 -1.635 -0.308) 1.667 17.268 ( 0.110 -1.635 0.308) 1.667 17.323 ( -0.320 0.815 -0.207) 0.900 17.323 ( -0.320 0.815 0.207) 0.900 18.253 ( 0.045 0.088 -1.203) 1.207 18.253 ( 0.045 0.088 1.203) 1.207 18.663 ( -0.092 0.050 -4.724) 4.725 18.663 ( -0.092 0.050 4.724) 4.725 18.752 ( 0.575 0.717 -2.007) 2.207 18.752 ( 0.575 0.717 2.007) 2.207 19.905 ( 0.065 -0.179 -0.128) 0.230 19.905 ( 0.065 -0.179 0.128) 0.230 20.020 ( 0.821 1.810 -1.512) 2.497 20.020 ( 0.821 1.810 1.512) 2.497 20.260 ( -0.413 -0.791 -0.779) 1.184 20.260 ( -0.413 -0.791 0.779) 1.184 21.365 ( 0.776 1.371 -0.845) 1.788 21.365 ( 0.776 1.371 0.845) 1.788 21.517 ( -0.880 -1.547 -7.522) 7.730 21.517 ( -0.880 -1.547 7.522) 7.730 26.681 ( -0.118 -0.210 -0.252) 0.349 26.681 ( -0.118 -0.210 0.252) 0.349 27.198 ( -0.077 -0.154 -1.547) 1.557 27.198 ( -0.077 -0.154 1.547) 1.557 27.418 ( 0.003 -0.001 -0.212) 0.212 27.418 ( 0.003 -0.001 0.212) 0.212 27.468 ( 0.495 1.055 -1.049) 1.569 27.468 ( 0.495 1.055 1.049) 1.569 27.604 ( -0.624 -1.235 -0.900) 1.650 27.604 ( -0.624 -1.235 0.900) 1.650 35.655 ( 0.001 1.478 -0.065) 1.480 35.655 ( 0.001 1.478 0.065) 1.480 35.778 ( 1.632 1.317 -0.786) 2.240 35.778 ( 1.632 1.317 0.786) 2.240 36.363 ( -0.649 -1.200 -1.210) 1.824 36.363 ( -0.649 -1.200 1.210) 1.824 36.992 ( -0.392 -1.170 -3.993) 4.180 36.992 ( -0.392 -1.170 3.993) 4.180 37.246 ( 1.334 2.605 -11.188) 11.564 37.246 ( 1.334 2.605 11.188) 11.564 37.786 ( -1.030 0.104 -6.640) 6.721 37.786 ( -1.030 0.104 6.640) 6.721 37.862 ( 0.565 -0.712 -6.841) 6.901 37.862 ( 0.565 -0.712 6.841) 6.901 39.132 ( -0.922 -1.468 -0.533) 1.813 39.132 ( -0.922 -1.468 0.533) 1.813 39.239 ( -0.234 -0.336 -2.289) 2.325 39.239 ( -0.234 -0.336 2.289) 2.325 40.214 ( 0.306 0.406 -4.008) 4.040 40.214 ( 0.306 0.406 4.008) 4.040 ======================= Grid point 202 (35/35) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( -0.000 -0.000 0.000) 0.000 2.052 ( -0.000 -0.000 0.000) 0.000 2.239 ( -0.000 -0.000 -0.000) 0.000 2.239 ( -0.000 -0.000 0.000) 0.000 2.884 ( -0.000 -0.000 -8.232) 8.232 2.884 ( -0.000 -0.000 8.232) 8.232 2.962 ( -0.000 -0.000 0.000) 0.000 2.962 ( -0.000 -0.000 0.000) 0.000 3.238 ( -0.000 -0.000 0.000) 0.000 3.238 ( -0.000 -0.000 0.000) 0.000 3.290 ( -0.000 -0.000 -15.927) 15.927 3.290 ( -0.000 -0.000 15.927) 15.927 3.469 ( -0.000 -0.000 0.000) 0.000 3.469 ( -0.000 -0.000 0.000) 0.000 4.048 ( -0.000 -0.001 0.000) 0.001 4.048 ( 0.000 0.000 0.000) 0.000 4.052 ( 0.000 0.001 -4.220) 4.220 4.052 ( -0.000 -0.000 4.220) 4.220 4.363 ( -0.000 -0.000 0.000) 0.000 4.363 ( -0.000 -0.000 0.000) 0.000 4.579 ( -0.000 -0.000 0.000) 0.000 4.579 ( -0.000 -0.000 0.000) 0.000 4.606 ( -0.000 -0.000 -7.842) 7.842 4.606 ( -0.000 -0.000 7.842) 7.842 4.722 ( -0.000 -0.000 0.000) 0.000 4.722 ( 0.000 0.000 0.000) 0.000 4.923 ( -0.000 -0.000 -3.377) 3.377 4.923 ( -0.000 -0.000 3.377) 3.377 5.205 ( -0.000 -0.000 0.000) 0.000 5.205 ( -0.000 -0.000 0.000) 0.000 5.389 ( -0.000 -0.000 -8.111) 8.111 5.389 ( 0.000 0.000 8.111) 8.111 5.522 ( -0.000 -0.000 0.000) 0.000 5.522 ( -0.000 -0.000 0.000) 0.000 5.545 ( -0.000 -0.000 -1.371) 1.371 5.545 ( 0.000 0.000 1.371) 1.371 5.734 ( -0.000 -0.000 0.000) 0.000 5.734 ( -0.000 -0.000 0.000) 0.000 5.945 ( -0.000 -0.000 0.000) 0.000 5.945 ( -0.000 -0.000 0.000) 0.000 6.062 ( -0.000 -0.000 -0.000) 0.000 6.062 ( 0.000 0.000 -0.000) 0.000 6.343 ( -0.000 -0.000 0.000) 0.000 6.343 ( -0.000 -0.000 0.000) 0.000 6.379 ( -0.000 -0.000 -2.837) 2.837 6.379 ( -0.000 -0.000 2.837) 2.837 6.487 ( -0.000 -0.000 0.000) 0.000 6.487 ( -0.000 -0.000 0.000) 0.000 6.592 ( -0.000 -0.000 0.000) 0.000 6.592 ( -0.000 -0.000 0.000) 0.000 6.930 ( -0.000 -0.000 -7.640) 7.640 6.930 ( -0.000 -0.000 7.640) 7.640 6.931 ( 0.000 0.000 0.000) 0.000 6.931 ( 0.000 0.000 0.000) 0.000 7.164 ( -0.000 -0.000 0.000) 0.000 7.164 ( 0.000 0.000 0.000) 0.000 7.173 ( -0.000 -0.000 -1.798) 1.798 7.173 ( 0.000 0.000 1.798) 1.798 7.247 ( -0.000 -0.000 -0.000) 0.000 7.247 ( -0.000 -0.000 -0.000) 0.000 7.650 ( -0.000 -0.000 0.000) 0.000 7.650 ( -0.000 -0.000 0.000) 0.000 7.654 ( 0.000 0.000 -1.964) 1.964 7.654 ( 0.000 0.000 1.964) 1.964 7.993 ( -0.000 -0.000 0.000) 0.000 7.993 ( -0.000 -0.000 0.000) 0.000 8.324 ( -0.000 -0.000 0.000) 0.000 8.324 ( -0.000 -0.000 0.000) 0.000 8.598 ( -0.000 -0.000 -5.188) 5.188 8.598 ( -0.000 -0.000 5.188) 5.188 8.614 ( -0.000 -0.000 0.000) 0.000 8.614 ( 0.000 0.000 0.000) 0.000 8.754 ( -0.000 -0.000 -2.408) 2.408 8.754 ( -0.000 -0.000 2.409) 2.409 8.895 ( -0.000 -0.000 0.000) 0.000 8.895 ( -0.000 -0.000 0.000) 0.000 9.258 ( -0.000 -0.000 0.000) 0.000 9.258 ( -0.000 -0.000 0.000) 0.000 9.305 ( -0.000 -0.000 -0.000) 0.000 9.305 ( 0.000 0.000 -0.000) 0.000 9.704 ( -0.000 -0.000 0.000) 0.000 9.704 ( -0.000 -0.000 0.000) 0.000 9.821 ( -0.000 -0.000 -2.885) 2.885 9.821 ( -0.000 -0.000 2.885) 2.885 10.238 ( -0.000 -0.000 -3.175) 3.175 10.238 ( -0.000 -0.000 3.175) 3.175 10.325 ( -0.000 -0.000 0.000) 0.000 10.325 ( -0.000 -0.000 0.000) 0.000 10.696 ( -0.000 -0.000 0.000) 0.000 10.696 ( -0.000 -0.000 0.000) 0.000 10.943 ( -0.000 -0.000 0.000) 0.000 10.943 ( -0.000 -0.000 0.000) 0.000 11.147 ( -0.000 -0.000 -12.657) 12.657 11.147 ( -0.000 -0.000 12.657) 12.657 11.298 ( -0.000 -0.000 0.000) 0.000 11.298 ( -0.000 -0.000 0.000) 0.000 16.528 ( -0.000 -0.000 0.000) 0.000 16.528 ( -0.000 -0.000 0.000) 0.000 16.665 ( -0.000 -0.000 -0.736) 0.736 16.665 ( -0.000 -0.000 0.736) 0.736 16.796 ( -0.000 -0.000 0.000) 0.000 16.796 ( -0.000 -0.000 0.000) 0.000 16.874 ( -0.000 -0.000 0.000) 0.000 16.874 ( -0.000 -0.000 0.000) 0.000 17.160 ( -0.000 -0.000 -3.380) 3.380 17.160 ( -0.000 -0.000 3.380) 3.380 17.250 ( -0.000 -0.000 0.000) 0.000 17.250 ( -0.000 -0.000 0.000) 0.000 17.331 ( -0.000 -0.000 0.000) 0.000 17.331 ( -0.000 -0.000 0.000) 0.000 18.254 ( -0.000 -0.000 0.000) 0.000 18.254 ( -0.000 -0.000 0.000) 0.000 18.664 ( -0.000 -0.000 -5.075) 5.075 18.664 ( -0.000 -0.000 5.075) 5.075 18.759 ( -0.000 -0.000 0.000) 0.000 18.759 ( -0.000 -0.000 0.000) 0.000 19.903 ( -0.000 -0.000 0.000) 0.000 19.903 ( -0.000 -0.000 0.000) 0.000 20.040 ( -0.000 -0.000 -1.970) 1.970 20.040 ( -0.000 -0.000 1.970) 1.970 20.251 ( -0.000 -0.000 0.000) 0.000 20.251 ( -0.000 -0.000 0.000) 0.000 21.381 ( -0.000 -0.000 0.000) 0.000 21.381 ( -0.000 -0.000 0.000) 0.000 21.500 ( -0.000 -0.000 -8.581) 8.581 21.500 ( 0.000 0.000 8.581) 8.581 26.679 ( -0.000 -0.000 0.000) 0.000 26.679 ( -0.000 -0.000 0.000) 0.000 27.197 ( -0.000 -0.000 -1.606) 1.606 27.197 ( -0.000 -0.000 1.606) 1.606 27.418 ( -0.000 -0.000 0.000) 0.000 27.418 ( -0.000 -0.000 0.000) 0.000 27.481 ( -0.000 -0.000 0.000) 0.000 27.481 ( -0.000 -0.000 0.000) 0.000 27.590 ( -0.000 -0.000 -0.481) 0.481 27.590 ( -0.000 -0.000 0.481) 0.481 35.673 ( -0.000 -0.000 -0.201) 0.201 35.673 ( -0.000 -0.000 0.201) 0.201 35.789 ( -0.000 -0.000 0.000) 0.000 35.789 ( -0.000 -0.000 0.000) 0.000 36.350 ( -0.000 -0.000 0.000) 0.000 36.350 ( -0.000 -0.000 0.000) 0.000 36.980 ( -0.000 -0.000 0.000) 0.000 36.980 ( -0.000 -0.000 0.000) 0.000 37.273 ( -0.000 -0.000 -11.731) 11.731 37.273 ( -0.000 -0.000 11.731) 11.731 37.791 ( -0.000 -0.000 -0.000) 0.000 37.791 ( -0.000 -0.000 0.000) 0.000 37.851 ( -0.000 -0.000 -0.000) 0.000 37.851 ( -0.000 -0.000 0.000) 0.000 39.118 ( -0.000 -0.000 -1.227) 1.227 39.118 ( -0.000 -0.000 1.227) 1.227 39.235 ( -0.000 -0.000 0.000) 0.000 39.235 ( -0.000 -0.000 0.000) 0.000 40.218 ( -0.000 -0.000 0.000) 0.000 40.218 ( -0.000 -0.000 0.000) 0.000 =================== 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 3/44928 10.0 2826.221 2826.221 1591.068 0.000 0.000 -0.000 3/44928 20.0 209.512 209.512 179.723 0.000 0.000 -0.000 3/44928 30.0 54.345 54.345 53.795 0.000 0.000 -0.000 3/44928 40.0 23.232 23.232 25.019 0.000 0.000 -0.000 3/44928 50.0 12.992 12.992 14.746 0.000 0.000 -0.000 3/44928 60.0 8.536 8.536 10.037 0.000 0.000 -0.000 3/44928 70.0 6.215 6.215 7.500 0.000 0.000 -0.000 3/44928 80.0 4.847 4.847 5.968 0.000 0.000 -0.000 3/44928 90.0 3.965 3.965 4.964 0.000 0.000 -0.000 3/44928 100.0 3.357 3.357 4.262 0.000 0.000 -0.000 3/44928 110.0 2.915 2.915 3.746 0.000 0.000 -0.000 3/44928 120.0 2.580 2.580 3.351 0.000 0.000 -0.000 3/44928 130.0 2.318 2.318 3.038 0.000 0.000 -0.000 3/44928 140.0 2.107 2.107 2.785 0.000 0.000 -0.000 3/44928 150.0 1.933 1.933 2.574 0.000 0.000 -0.000 3/44928 160.0 1.788 1.788 2.396 0.000 0.000 -0.000 3/44928 170.0 1.664 1.664 2.244 0.000 0.000 -0.000 3/44928 180.0 1.557 1.557 2.111 0.000 0.000 -0.000 3/44928 190.0 1.463 1.463 1.995 0.000 0.000 -0.000 3/44928 200.0 1.381 1.381 1.892 0.000 0.000 -0.000 3/44928 210.0 1.308 1.308 1.800 0.000 0.000 -0.000 3/44928 220.0 1.242 1.242 1.717 0.000 0.000 -0.000 3/44928 230.0 1.184 1.184 1.642 0.000 0.000 -0.000 3/44928 240.0 1.130 1.130 1.574 0.000 0.000 -0.000 3/44928 250.0 1.082 1.082 1.511 0.000 0.000 -0.000 3/44928 260.0 1.037 1.037 1.454 0.000 0.000 -0.000 3/44928 270.0 0.997 0.997 1.401 0.000 0.000 -0.000 3/44928 280.0 0.959 0.959 1.352 0.000 0.000 -0.000 3/44928 290.0 0.925 0.925 1.307 0.000 0.000 -0.000 3/44928 300.0 0.892 0.892 1.265 0.000 0.000 -0.000 3/44928 310.0 0.862 0.862 1.225 0.000 0.000 -0.000 3/44928 320.0 0.834 0.834 1.189 0.000 0.000 -0.000 3/44928 330.0 0.808 0.808 1.154 0.000 0.000 -0.000 3/44928 340.0 0.784 0.784 1.122 0.000 0.000 -0.000 3/44928 350.0 0.761 0.761 1.091 0.000 0.000 -0.000 3/44928 360.0 0.739 0.739 1.062 0.000 0.000 -0.000 3/44928 370.0 0.719 0.719 1.035 0.000 0.000 -0.000 3/44928 380.0 0.700 0.700 1.009 0.000 0.000 -0.000 3/44928 390.0 0.681 0.681 0.985 0.000 0.000 -0.000 3/44928 400.0 0.664 0.664 0.961 0.000 0.000 -0.000 3/44928 410.0 0.648 0.648 0.939 0.000 0.000 -0.000 3/44928 420.0 0.632 0.632 0.918 0.000 0.000 -0.000 3/44928 430.0 0.617 0.617 0.898 0.000 0.000 -0.000 3/44928 440.0 0.603 0.603 0.879 0.000 0.000 -0.000 3/44928 450.0 0.590 0.590 0.861 0.000 0.000 -0.000 3/44928 460.0 0.577 0.577 0.843 0.000 0.000 -0.000 3/44928 470.0 0.564 0.564 0.827 0.000 0.000 -0.000 3/44928 480.0 0.553 0.553 0.811 0.000 0.000 -0.000 3/44928 490.0 0.541 0.541 0.795 0.000 0.000 -0.000 3/44928 500.0 0.531 0.531 0.780 0.000 0.000 -0.000 3/44928 510.0 0.520 0.520 0.766 0.000 0.000 -0.000 3/44928 520.0 0.510 0.510 0.752 0.000 0.000 -0.000 3/44928 530.0 0.501 0.501 0.739 0.000 0.000 -0.000 3/44928 540.0 0.491 0.491 0.727 0.000 0.000 -0.000 3/44928 550.0 0.482 0.482 0.714 0.000 0.000 -0.000 3/44928 560.0 0.474 0.474 0.703 0.000 0.000 -0.000 3/44928 570.0 0.466 0.466 0.691 0.000 0.000 -0.000 3/44928 580.0 0.458 0.458 0.680 0.000 0.000 -0.000 3/44928 590.0 0.450 0.450 0.669 0.000 0.000 -0.000 3/44928 600.0 0.442 0.442 0.659 0.000 0.000 -0.000 3/44928 610.0 0.435 0.435 0.649 0.000 0.000 -0.000 3/44928 620.0 0.428 0.428 0.640 0.000 0.000 -0.000 3/44928 630.0 0.422 0.422 0.630 0.000 0.000 -0.000 3/44928 640.0 0.415 0.415 0.621 0.000 0.000 -0.000 3/44928 650.0 0.409 0.409 0.612 0.000 0.000 -0.000 3/44928 660.0 0.403 0.403 0.604 0.000 0.000 -0.000 3/44928 670.0 0.397 0.397 0.595 0.000 0.000 -0.000 3/44928 680.0 0.391 0.391 0.587 0.000 0.000 -0.000 3/44928 690.0 0.385 0.385 0.579 0.000 0.000 -0.000 3/44928 700.0 0.380 0.380 0.572 0.000 0.000 -0.000 3/44928 710.0 0.375 0.375 0.564 0.000 0.000 -0.000 3/44928 720.0 0.369 0.369 0.557 0.000 0.000 -0.000 3/44928 730.0 0.364 0.364 0.550 0.000 0.000 -0.000 3/44928 740.0 0.360 0.360 0.543 0.000 0.000 -0.000 3/44928 750.0 0.355 0.355 0.537 0.000 0.000 -0.000 3/44928 760.0 0.350 0.350 0.530 0.000 0.000 -0.000 3/44928 770.0 0.346 0.346 0.524 0.000 0.000 -0.000 3/44928 780.0 0.341 0.341 0.518 0.000 0.000 -0.000 3/44928 790.0 0.337 0.337 0.512 0.000 0.000 -0.000 3/44928 800.0 0.333 0.333 0.506 0.000 0.000 -0.000 3/44928 810.0 0.329 0.329 0.500 0.000 0.000 -0.000 3/44928 820.0 0.325 0.325 0.494 0.000 0.000 -0.000 3/44928 830.0 0.321 0.321 0.489 0.000 0.000 -0.000 3/44928 840.0 0.317 0.317 0.484 0.000 0.000 -0.000 3/44928 850.0 0.314 0.314 0.478 0.000 0.000 -0.000 3/44928 860.0 0.310 0.310 0.473 0.000 0.000 -0.000 3/44928 870.0 0.307 0.307 0.468 0.000 0.000 -0.000 3/44928 880.0 0.303 0.303 0.463 0.000 0.000 -0.000 3/44928 890.0 0.300 0.300 0.459 0.000 0.000 -0.000 3/44928 900.0 0.297 0.297 0.454 0.000 0.000 -0.000 3/44928 910.0 0.293 0.293 0.449 0.000 0.000 -0.000 3/44928 920.0 0.290 0.290 0.445 0.000 0.000 -0.000 3/44928 930.0 0.287 0.287 0.440 0.000 0.000 -0.000 3/44928 940.0 0.284 0.284 0.436 0.000 0.000 -0.000 3/44928 950.0 0.281 0.281 0.432 0.000 0.000 -0.000 3/44928 960.0 0.278 0.278 0.428 0.000 0.000 -0.000 3/44928 970.0 0.276 0.276 0.424 0.000 0.000 -0.000 3/44928 980.0 0.273 0.273 0.420 0.000 0.000 -0.000 3/44928 990.0 0.270 0.270 0.416 0.000 0.000 -0.000 3/44928 1000.0 0.267 0.267 0.412 0.000 0.000 -0.000 3/44928 Thermal conductivity related properties were written into "kappa-m668.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:12:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|