----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:18:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.125632880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.426584450000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.714517610000005 Atomic positions (fractional): *1 Ag 0.62583291493052 0.75000000000000 0.13299499436411 107.868 2 Ag 0.37416708506947 0.25000000000000 0.86700500563589 107.868 3 Ag 0.12583291493053 0.75000000000000 0.36700500563589 107.868 4 Ag 0.87416708506948 0.25000000000000 0.63299499436411 107.868 *5 Rb 0.92157605706498 0.25000000000000 0.21332735846793 85.468 6 Rb 0.07842394293502 0.75000000000000 0.78667264153207 85.468 7 Rb 0.42157605706498 0.25000000000000 0.28667264153207 85.468 8 Rb 0.57842394293502 0.75000000000000 0.71332735846793 85.468 *9 Rb 0.24426391144087 0.75000000000000 0.04251164120616 85.468 10 Rb 0.75573608855913 0.25000000000000 0.95748835879384 85.468 11 Rb 0.74426391144087 0.75000000000000 0.45748835879384 85.468 12 Rb 0.25573608855913 0.25000000000000 0.54251164120616 85.468 *13 Cl 0.87936074007066 0.75000000000000 0.07304147759985 35.453 14 Cl 0.12063925992934 0.25000000000000 0.92695852240015 35.453 15 Cl 0.37936074007066 0.75000000000000 0.42695852240015 35.453 16 Cl 0.62063925992934 0.25000000000000 0.57304147759985 35.453 *17 Cl 0.68428905298318 0.75000000000000 0.27418001240207 35.453 18 Cl 0.31571094701682 0.25000000000000 0.72581998759793 35.453 19 Cl 0.18428905298318 0.75000000000000 0.22581998759793 35.453 20 Cl 0.81571094701682 0.25000000000000 0.77418001240207 35.453 *21 Cl 0.49941201889042 0.25000000000000 0.09921428242033 35.453 22 Cl 0.50058798110958 0.75000000000000 0.90078571757967 35.453 23 Cl 0.99941201889042 0.25000000000000 0.40078571757967 35.453 24 Cl 0.00058798110958 0.75000000000000 0.59921428242033 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.125632880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.426584450000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.714517610000005 Atomic positions (fractional): *1 Ag 0.62583291493052 0.75000000000000 0.13299499436411 107.868 > 1 2 Ag 0.37416708506947 0.25000000000000 0.86700500563589 107.868 > 2 3 Ag 0.12583291493053 0.75000000000000 0.36700500563589 107.868 > 3 4 Ag 0.87416708506948 0.25000000000000 0.63299499436411 107.868 > 4 *5 Rb 0.92157605706498 0.25000000000000 0.21332735846793 85.468 > 5 6 Rb 0.07842394293502 0.75000000000000 0.78667264153207 85.468 > 6 7 Rb 0.42157605706498 0.25000000000000 0.28667264153207 85.468 > 7 8 Rb 0.57842394293502 0.75000000000000 0.71332735846793 85.468 > 8 *9 Rb 0.24426391144087 0.75000000000000 0.04251164120616 85.468 > 9 10 Rb 0.75573608855913 0.25000000000000 0.95748835879384 85.468 > 10 11 Rb 0.74426391144087 0.75000000000000 0.45748835879384 85.468 > 11 12 Rb 0.25573608855913 0.25000000000000 0.54251164120616 85.468 > 12 *13 Cl 0.87936074007066 0.75000000000000 0.07304147759985 35.453 > 13 14 Cl 0.12063925992934 0.25000000000000 0.92695852240015 35.453 > 14 15 Cl 0.37936074007066 0.75000000000000 0.42695852240015 35.453 > 15 16 Cl 0.62063925992934 0.25000000000000 0.57304147759985 35.453 > 16 *17 Cl 0.68428905298318 0.75000000000000 0.27418001240207 35.453 > 17 18 Cl 0.31571094701682 0.25000000000000 0.72581998759793 35.453 > 18 19 Cl 0.18428905298318 0.75000000000000 0.22581998759793 35.453 > 19 20 Cl 0.81571094701682 0.25000000000000 0.77418001240207 35.453 > 20 *21 Cl 0.49941201889042 0.25000000000000 0.09921428242033 35.453 > 21 22 Cl 0.50058798110958 0.75000000000000 0.90078571757967 35.453 > 22 23 Cl 0.99941201889042 0.25000000000000 0.40078571757967 35.453 > 23 24 Cl 0.00058798110958 0.75000000000000 0.59921428242033 35.453 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.251265759999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.279753350000004 0.000000000000000 c 0.000000000000000 0.000000000000000 17.714517610000005 Atomic positions (fractional): *1 Ag 0.31291645746526 0.25000000000000 0.13299499436411 107.868 > 1 2 Ag 0.81291645746526 0.25000000000000 0.13299499436411 107.868 > 1 3 Ag 0.31291645746526 0.58333333333333 0.13299499436411 107.868 > 1 4 Ag 0.81291645746526 0.58333333333333 0.13299499436411 107.868 > 1 5 Ag 0.31291645746526 0.91666666666667 0.13299499436411 107.868 > 1 6 Ag 0.81291645746526 0.91666666666667 0.13299499436411 107.868 > 1 7 Ag 0.18708354253474 0.08333333333333 0.86700500563589 107.868 > 2 8 Ag 0.68708354253474 0.08333333333333 0.86700500563589 107.868 > 2 9 Ag 0.18708354253474 0.41666666666667 0.86700500563589 107.868 > 2 10 Ag 0.68708354253474 0.41666666666667 0.86700500563589 107.868 > 2 11 Ag 0.18708354253474 0.75000000000000 0.86700500563589 107.868 > 2 12 Ag 0.68708354253474 0.75000000000000 0.86700500563589 107.868 > 2 13 Ag 0.06291645746526 0.25000000000000 0.36700500563589 107.868 > 3 14 Ag 0.56291645746526 0.25000000000000 0.36700500563589 107.868 > 3 15 Ag 0.06291645746526 0.58333333333333 0.36700500563589 107.868 > 3 16 Ag 0.56291645746526 0.58333333333333 0.36700500563589 107.868 > 3 17 Ag 0.06291645746526 0.91666666666667 0.36700500563589 107.868 > 3 18 Ag 0.56291645746526 0.91666666666667 0.36700500563589 107.868 > 3 19 Ag 0.43708354253474 0.08333333333333 0.63299499436411 107.868 > 4 20 Ag 0.93708354253474 0.08333333333333 0.63299499436411 107.868 > 4 21 Ag 0.43708354253474 0.41666666666667 0.63299499436411 107.868 > 4 22 Ag 0.93708354253474 0.41666666666667 0.63299499436411 107.868 > 4 23 Ag 0.43708354253474 0.75000000000000 0.63299499436411 107.868 > 4 24 Ag 0.93708354253474 0.75000000000000 0.63299499436411 107.868 > 4 *25 Rb 0.46078802853249 0.08333333333333 0.21332735846793 85.468 > 5 26 Rb 0.96078802853249 0.08333333333333 0.21332735846793 85.468 > 5 27 Rb 0.46078802853249 0.41666666666667 0.21332735846793 85.468 > 5 28 Rb 0.96078802853249 0.41666666666667 0.21332735846793 85.468 > 5 29 Rb 0.46078802853249 0.75000000000000 0.21332735846793 85.468 > 5 30 Rb 0.96078802853249 0.75000000000000 0.21332735846793 85.468 > 5 31 Rb 0.03921197146751 0.25000000000000 0.78667264153207 85.468 > 6 32 Rb 0.53921197146751 0.25000000000000 0.78667264153207 85.468 > 6 33 Rb 0.03921197146751 0.58333333333333 0.78667264153207 85.468 > 6 34 Rb 0.53921197146751 0.58333333333333 0.78667264153207 85.468 > 6 35 Rb 0.03921197146751 0.91666666666667 0.78667264153207 85.468 > 6 36 Rb 0.53921197146751 0.91666666666667 0.78667264153207 85.468 > 6 37 Rb 0.21078802853249 0.08333333333333 0.28667264153207 85.468 > 7 38 Rb 0.71078802853249 0.08333333333333 0.28667264153207 85.468 > 7 39 Rb 0.21078802853249 0.41666666666667 0.28667264153207 85.468 > 7 40 Rb 0.71078802853249 0.41666666666667 0.28667264153207 85.468 > 7 41 Rb 0.21078802853249 0.75000000000000 0.28667264153207 85.468 > 7 42 Rb 0.71078802853249 0.75000000000000 0.28667264153207 85.468 > 7 43 Rb 0.28921197146751 0.25000000000000 0.71332735846793 85.468 > 8 44 Rb 0.78921197146751 0.25000000000000 0.71332735846793 85.468 > 8 45 Rb 0.28921197146751 0.58333333333333 0.71332735846793 85.468 > 8 46 Rb 0.78921197146751 0.58333333333333 0.71332735846793 85.468 > 8 47 Rb 0.28921197146751 0.91666666666667 0.71332735846793 85.468 > 8 48 Rb 0.78921197146751 0.91666666666667 0.71332735846793 85.468 > 8 *49 Rb 0.12213195572044 0.25000000000000 0.04251164120616 85.468 > 9 50 Rb 0.62213195572044 0.25000000000000 0.04251164120616 85.468 > 9 51 Rb 0.12213195572044 0.58333333333333 0.04251164120616 85.468 > 9 52 Rb 0.62213195572044 0.58333333333333 0.04251164120616 85.468 > 9 53 Rb 0.12213195572044 0.91666666666667 0.04251164120616 85.468 > 9 54 Rb 0.62213195572044 0.91666666666667 0.04251164120616 85.468 > 9 55 Rb 0.37786804427956 0.08333333333333 0.95748835879384 85.468 > 10 56 Rb 0.87786804427956 0.08333333333333 0.95748835879384 85.468 > 10 57 Rb 0.37786804427956 0.41666666666667 0.95748835879384 85.468 > 10 58 Rb 0.87786804427956 0.41666666666667 0.95748835879384 85.468 > 10 59 Rb 0.37786804427956 0.75000000000000 0.95748835879384 85.468 > 10 60 Rb 0.87786804427956 0.75000000000000 0.95748835879384 85.468 > 10 61 Rb 0.37213195572044 0.25000000000000 0.45748835879384 85.468 > 11 62 Rb 0.87213195572044 0.25000000000000 0.45748835879384 85.468 > 11 63 Rb 0.37213195572044 0.58333333333333 0.45748835879384 85.468 > 11 64 Rb 0.87213195572044 0.58333333333333 0.45748835879384 85.468 > 11 65 Rb 0.37213195572044 0.91666666666667 0.45748835879384 85.468 > 11 66 Rb 0.87213195572044 0.91666666666667 0.45748835879384 85.468 > 11 67 Rb 0.12786804427956 0.08333333333333 0.54251164120616 85.468 > 12 68 Rb 0.62786804427956 0.08333333333333 0.54251164120616 85.468 > 12 69 Rb 0.12786804427956 0.41666666666667 0.54251164120616 85.468 > 12 70 Rb 0.62786804427956 0.41666666666667 0.54251164120616 85.468 > 12 71 Rb 0.12786804427956 0.75000000000000 0.54251164120616 85.468 > 12 72 Rb 0.62786804427956 0.75000000000000 0.54251164120616 85.468 > 12 *73 Cl 0.43968037003533 0.25000000000000 0.07304147759985 35.453 > 13 74 Cl 0.93968037003533 0.25000000000000 0.07304147759985 35.453 > 13 75 Cl 0.43968037003533 0.58333333333333 0.07304147759985 35.453 > 13 76 Cl 0.93968037003533 0.58333333333333 0.07304147759985 35.453 > 13 77 Cl 0.43968037003533 0.91666666666667 0.07304147759985 35.453 > 13 78 Cl 0.93968037003533 0.91666666666667 0.07304147759985 35.453 > 13 79 Cl 0.06031962996467 0.08333333333333 0.92695852240015 35.453 > 14 80 Cl 0.56031962996467 0.08333333333333 0.92695852240015 35.453 > 14 81 Cl 0.06031962996467 0.41666666666667 0.92695852240015 35.453 > 14 82 Cl 0.56031962996467 0.41666666666667 0.92695852240015 35.453 > 14 83 Cl 0.06031962996467 0.75000000000000 0.92695852240015 35.453 > 14 84 Cl 0.56031962996467 0.75000000000000 0.92695852240015 35.453 > 14 85 Cl 0.18968037003533 0.25000000000000 0.42695852240015 35.453 > 15 86 Cl 0.68968037003533 0.25000000000000 0.42695852240015 35.453 > 15 87 Cl 0.18968037003533 0.58333333333333 0.42695852240015 35.453 > 15 88 Cl 0.68968037003533 0.58333333333333 0.42695852240015 35.453 > 15 89 Cl 0.18968037003533 0.91666666666667 0.42695852240015 35.453 > 15 90 Cl 0.68968037003533 0.91666666666667 0.42695852240015 35.453 > 15 91 Cl 0.31031962996467 0.08333333333333 0.57304147759985 35.453 > 16 92 Cl 0.81031962996467 0.08333333333333 0.57304147759985 35.453 > 16 93 Cl 0.31031962996467 0.41666666666667 0.57304147759985 35.453 > 16 94 Cl 0.81031962996467 0.41666666666667 0.57304147759985 35.453 > 16 95 Cl 0.31031962996467 0.75000000000000 0.57304147759985 35.453 > 16 96 Cl 0.81031962996467 0.75000000000000 0.57304147759985 35.453 > 16 *97 Cl 0.34214452649159 0.25000000000000 0.27418001240207 35.453 > 17 98 Cl 0.84214452649159 0.25000000000000 0.27418001240207 35.453 > 17 99 Cl 0.34214452649159 0.58333333333333 0.27418001240207 35.453 > 17 100 Cl 0.84214452649159 0.58333333333333 0.27418001240207 35.453 > 17 101 Cl 0.34214452649159 0.91666666666667 0.27418001240207 35.453 > 17 102 Cl 0.84214452649159 0.91666666666667 0.27418001240207 35.453 > 17 103 Cl 0.15785547350841 0.08333333333333 0.72581998759793 35.453 > 18 104 Cl 0.65785547350841 0.08333333333333 0.72581998759793 35.453 > 18 105 Cl 0.15785547350841 0.41666666666667 0.72581998759793 35.453 > 18 106 Cl 0.65785547350841 0.41666666666667 0.72581998759793 35.453 > 18 107 Cl 0.15785547350841 0.75000000000000 0.72581998759793 35.453 > 18 108 Cl 0.65785547350841 0.75000000000000 0.72581998759793 35.453 > 18 109 Cl 0.09214452649159 0.25000000000000 0.22581998759793 35.453 > 19 110 Cl 0.59214452649159 0.25000000000000 0.22581998759793 35.453 > 19 111 Cl 0.09214452649159 0.58333333333333 0.22581998759793 35.453 > 19 112 Cl 0.59214452649159 0.58333333333333 0.22581998759793 35.453 > 19 113 Cl 0.09214452649159 0.91666666666667 0.22581998759793 35.453 > 19 114 Cl 0.59214452649159 0.91666666666667 0.22581998759793 35.453 > 19 115 Cl 0.40785547350841 0.08333333333333 0.77418001240207 35.453 > 20 116 Cl 0.90785547350841 0.08333333333333 0.77418001240207 35.453 > 20 117 Cl 0.40785547350841 0.41666666666667 0.77418001240207 35.453 > 20 118 Cl 0.90785547350841 0.41666666666667 0.77418001240207 35.453 > 20 119 Cl 0.40785547350841 0.75000000000000 0.77418001240207 35.453 > 20 120 Cl 0.90785547350841 0.75000000000000 0.77418001240207 35.453 > 20 *121 Cl 0.24970600944521 0.08333333333333 0.09921428242033 35.453 > 21 122 Cl 0.74970600944521 0.08333333333333 0.09921428242033 35.453 > 21 123 Cl 0.24970600944521 0.41666666666667 0.09921428242033 35.453 > 21 124 Cl 0.74970600944521 0.41666666666667 0.09921428242033 35.453 > 21 125 Cl 0.24970600944521 0.75000000000000 0.09921428242033 35.453 > 21 126 Cl 0.74970600944521 0.75000000000000 0.09921428242033 35.453 > 21 127 Cl 0.25029399055479 0.25000000000000 0.90078571757967 35.453 > 22 128 Cl 0.75029399055479 0.25000000000000 0.90078571757967 35.453 > 22 129 Cl 0.25029399055479 0.58333333333333 0.90078571757967 35.453 > 22 130 Cl 0.75029399055479 0.58333333333333 0.90078571757967 35.453 > 22 131 Cl 0.25029399055479 0.91666666666667 0.90078571757967 35.453 > 22 132 Cl 0.75029399055479 0.91666666666667 0.90078571757967 35.453 > 22 133 Cl 0.49970600944521 0.08333333333333 0.40078571757967 35.453 > 23 134 Cl 0.99970600944521 0.08333333333333 0.40078571757967 35.453 > 23 135 Cl 0.49970600944521 0.41666666666667 0.40078571757967 35.453 > 23 136 Cl 0.99970600944521 0.41666666666667 0.40078571757967 35.453 > 23 137 Cl 0.49970600944521 0.75000000000000 0.40078571757967 35.453 > 23 138 Cl 0.99970600944521 0.75000000000000 0.40078571757967 35.453 > 23 139 Cl 0.00029399055479 0.25000000000000 0.59921428242033 35.453 > 24 140 Cl 0.50029399055479 0.25000000000000 0.59921428242033 35.453 > 24 141 Cl 0.00029399055479 0.58333333333333 0.59921428242033 35.453 > 24 142 Cl 0.50029399055479 0.58333333333333 0.59921428242033 35.453 > 24 143 Cl 0.00029399055479 0.91666666666667 0.59921428242033 35.453 > 24 144 Cl 0.50029399055479 0.91666666666667 0.59921428242033 35.453 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8646077 0.0000000 0.0000000 0.0000000 3.0458676 0.0000000 0.0000000 0.0000000 2.8641024 -------------------------- Born effective charges -------------------------- 1 Ag 0.9049484 0.0000000 -0.0122212 0.0000000 1.2683223 0.0000000 -0.0218636 0.0000000 0.9442292 2 Ag 0.9049484 0.0000000 -0.0122212 0.0000000 1.2683223 0.0000000 -0.0218636 0.0000000 0.9442292 3 Ag 0.9049484 0.0000000 0.0122212 0.0000000 1.2683223 0.0000000 0.0218636 0.0000000 0.9442292 4 Ag 0.9049484 0.0000000 0.0122212 0.0000000 1.2683223 0.0000000 0.0218636 0.0000000 0.9442292 5 Rb 1.1974711 0.0000000 0.1691959 0.0000000 1.2981024 0.0000000 0.2032843 0.0000000 1.0765882 6 Rb 1.1974711 0.0000000 0.1691959 0.0000000 1.2981024 0.0000000 0.2032843 0.0000000 1.0765882 7 Rb 1.1974711 0.0000000 -0.1691959 0.0000000 1.2981024 0.0000000 -0.2032843 0.0000000 1.0765882 8 Rb 1.1974711 0.0000000 -0.1691959 0.0000000 1.2981024 0.0000000 -0.2032843 0.0000000 1.0765882 9 Rb 1.3061387 0.0000000 0.0219935 0.0000000 1.1032363 0.0000000 0.0214186 0.0000000 1.4035428 10 Rb 1.3061387 0.0000000 0.0219935 0.0000000 1.1032363 0.0000000 0.0214186 0.0000000 1.4035428 11 Rb 1.3061387 0.0000000 -0.0219935 0.0000000 1.1032363 0.0000000 -0.0214186 0.0000000 1.4035428 12 Rb 1.3061387 0.0000000 -0.0219935 0.0000000 1.1032363 0.0000000 -0.0214186 0.0000000 1.4035428 13 Cl -1.3185248 0.0000000 0.0929863 0.0000000 -1.0165268 0.0000000 0.1073400 0.0000000 -1.1407183 14 Cl -1.3185248 0.0000000 0.0929863 0.0000000 -1.0165268 0.0000000 0.1073400 0.0000000 -1.1407183 15 Cl -1.3185248 0.0000000 -0.0929863 0.0000000 -1.0165268 0.0000000 -0.1073400 0.0000000 -1.1407183 16 Cl -1.3185248 0.0000000 -0.0929863 0.0000000 -1.0165268 0.0000000 -0.1073400 0.0000000 -1.1407183 17 Cl -1.0833868 0.0000000 -0.0261753 0.0000000 -1.0279690 0.0000000 -0.0734940 0.0000000 -1.3451436 18 Cl -1.0833868 0.0000000 -0.0261753 0.0000000 -1.0279690 0.0000000 -0.0734940 0.0000000 -1.3451436 19 Cl -1.0833868 0.0000000 0.0261753 0.0000000 -1.0279690 0.0000000 0.0734940 0.0000000 -1.3451436 20 Cl -1.0833868 0.0000000 0.0261753 0.0000000 -1.0279690 0.0000000 0.0734940 0.0000000 -1.3451436 21 Cl -1.0066465 0.0000000 -0.0969029 0.0000000 -1.6251653 0.0000000 -0.0685524 0.0000000 -0.9384983 22 Cl -1.0066465 0.0000000 -0.0969029 0.0000000 -1.6251653 0.0000000 -0.0685524 0.0000000 -0.9384983 23 Cl -1.0066465 0.0000000 0.0969029 0.0000000 -1.6251653 0.0000000 0.0685524 0.0000000 -0.9384983 24 Cl -1.0066465 0.0000000 0.0969029 0.0000000 -1.6251653 0.0000000 0.0685524 0.0000000 -0.9384983 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2124 Number of blocks in projector: 2124 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 67 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 288 Use standard eigh solver. Tree of FC basis block matrices: - (2124, 2094), data: False |-- (288, 288), data: True |-- (288, 288), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 21), data: (576, 33) @ (33, 21) |-- (76, 67), data: True |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 400 - Time: 0.786 Solver_block: 200 / 400 - Time: 0.757 Solver_block: 300 / 400 - Time: 0.750 Solver_block: 400 / 400 - Time: 0.740 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.108 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2124 Number of blocks in projector: 2124 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 67 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 288 Use standard eigh solver. Tree of FC basis block matrices: - (2124, 2094), data: False |-- (288, 288), data: True |-- (288, 288), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 21), data: (576, 33) @ (33, 21) |-- (76, 67), data: True |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:19:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:19:14]------------------------- 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): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.125632880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.426584450000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.714517610000005 Atomic positions (fractional): 1 Ag 0.62583291493052 0.75000000000000 0.13299499436411 107.868 2 Ag 0.37416708506947 0.25000000000000 0.86700500563589 107.868 3 Ag 0.12583291493053 0.75000000000000 0.36700500563589 107.868 4 Ag 0.87416708506948 0.25000000000000 0.63299499436411 107.868 5 Rb 0.92157605706498 0.25000000000000 0.21332735846793 85.468 6 Rb 0.07842394293502 0.75000000000000 0.78667264153207 85.468 7 Rb 0.42157605706498 0.25000000000000 0.28667264153207 85.468 8 Rb 0.57842394293502 0.75000000000000 0.71332735846793 85.468 9 Rb 0.24426391144087 0.75000000000000 0.04251164120616 85.468 10 Rb 0.75573608855913 0.25000000000000 0.95748835879384 85.468 11 Rb 0.74426391144087 0.75000000000000 0.45748835879384 85.468 12 Rb 0.25573608855913 0.25000000000000 0.54251164120616 85.468 13 Cl 0.87936074007066 0.75000000000000 0.07304147759985 35.453 14 Cl 0.12063925992934 0.25000000000000 0.92695852240015 35.453 15 Cl 0.37936074007066 0.75000000000000 0.42695852240015 35.453 16 Cl 0.62063925992934 0.25000000000000 0.57304147759985 35.453 17 Cl 0.68428905298318 0.75000000000000 0.27418001240207 35.453 18 Cl 0.31571094701682 0.25000000000000 0.72581998759793 35.453 19 Cl 0.18428905298318 0.75000000000000 0.22581998759793 35.453 20 Cl 0.81571094701682 0.25000000000000 0.77418001240207 35.453 21 Cl 0.49941201889042 0.25000000000000 0.09921428242033 35.453 22 Cl 0.50058798110958 0.75000000000000 0.90078571757967 35.453 23 Cl 0.99941201889042 0.25000000000000 0.40078571757967 35.453 24 Cl 0.00058798110958 0.75000000000000 0.59921428242033 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.251265759999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.279753350000004 0.000000000000000 c 0.000000000000000 0.000000000000000 17.714517610000005 Atomic positions (fractional): 1 Ag 0.31291645746526 0.25000000000000 0.13299499436411 107.868 > 1 2 Ag 0.81291645746526 0.25000000000000 0.13299499436411 107.868 > 1 3 Ag 0.31291645746526 0.58333333333333 0.13299499436411 107.868 > 1 4 Ag 0.81291645746526 0.58333333333333 0.13299499436411 107.868 > 1 5 Ag 0.31291645746526 0.91666666666667 0.13299499436411 107.868 > 1 6 Ag 0.81291645746526 0.91666666666667 0.13299499436411 107.868 > 1 7 Ag 0.18708354253474 0.08333333333333 0.86700500563589 107.868 > 7 8 Ag 0.68708354253474 0.08333333333333 0.86700500563589 107.868 > 7 9 Ag 0.18708354253474 0.41666666666667 0.86700500563589 107.868 > 7 10 Ag 0.68708354253474 0.41666666666667 0.86700500563589 107.868 > 7 11 Ag 0.18708354253474 0.75000000000000 0.86700500563589 107.868 > 7 12 Ag 0.68708354253474 0.75000000000000 0.86700500563589 107.868 > 7 13 Ag 0.06291645746526 0.25000000000000 0.36700500563589 107.868 > 13 14 Ag 0.56291645746526 0.25000000000000 0.36700500563589 107.868 > 13 15 Ag 0.06291645746526 0.58333333333333 0.36700500563589 107.868 > 13 16 Ag 0.56291645746526 0.58333333333333 0.36700500563589 107.868 > 13 17 Ag 0.06291645746526 0.91666666666667 0.36700500563589 107.868 > 13 18 Ag 0.56291645746526 0.91666666666667 0.36700500563589 107.868 > 13 19 Ag 0.43708354253474 0.08333333333333 0.63299499436411 107.868 > 19 20 Ag 0.93708354253474 0.08333333333333 0.63299499436411 107.868 > 19 21 Ag 0.43708354253474 0.41666666666667 0.63299499436411 107.868 > 19 22 Ag 0.93708354253474 0.41666666666667 0.63299499436411 107.868 > 19 23 Ag 0.43708354253474 0.75000000000000 0.63299499436411 107.868 > 19 24 Ag 0.93708354253474 0.75000000000000 0.63299499436411 107.868 > 19 25 Rb 0.46078802853249 0.08333333333333 0.21332735846793 85.468 > 25 26 Rb 0.96078802853249 0.08333333333333 0.21332735846793 85.468 > 25 27 Rb 0.46078802853249 0.41666666666667 0.21332735846793 85.468 > 25 28 Rb 0.96078802853249 0.41666666666667 0.21332735846793 85.468 > 25 29 Rb 0.46078802853249 0.75000000000000 0.21332735846793 85.468 > 25 30 Rb 0.96078802853249 0.75000000000000 0.21332735846793 85.468 > 25 31 Rb 0.03921197146751 0.25000000000000 0.78667264153207 85.468 > 31 32 Rb 0.53921197146751 0.25000000000000 0.78667264153207 85.468 > 31 33 Rb 0.03921197146751 0.58333333333333 0.78667264153207 85.468 > 31 34 Rb 0.53921197146751 0.58333333333333 0.78667264153207 85.468 > 31 35 Rb 0.03921197146751 0.91666666666667 0.78667264153207 85.468 > 31 36 Rb 0.53921197146751 0.91666666666667 0.78667264153207 85.468 > 31 37 Rb 0.21078802853249 0.08333333333333 0.28667264153207 85.468 > 37 38 Rb 0.71078802853249 0.08333333333333 0.28667264153207 85.468 > 37 39 Rb 0.21078802853249 0.41666666666667 0.28667264153207 85.468 > 37 40 Rb 0.71078802853249 0.41666666666667 0.28667264153207 85.468 > 37 41 Rb 0.21078802853249 0.75000000000000 0.28667264153207 85.468 > 37 42 Rb 0.71078802853249 0.75000000000000 0.28667264153207 85.468 > 37 43 Rb 0.28921197146751 0.25000000000000 0.71332735846793 85.468 > 43 44 Rb 0.78921197146751 0.25000000000000 0.71332735846793 85.468 > 43 45 Rb 0.28921197146751 0.58333333333333 0.71332735846793 85.468 > 43 46 Rb 0.78921197146751 0.58333333333333 0.71332735846793 85.468 > 43 47 Rb 0.28921197146751 0.91666666666667 0.71332735846793 85.468 > 43 48 Rb 0.78921197146751 0.91666666666667 0.71332735846793 85.468 > 43 49 Rb 0.12213195572044 0.25000000000000 0.04251164120616 85.468 > 49 50 Rb 0.62213195572044 0.25000000000000 0.04251164120616 85.468 > 49 51 Rb 0.12213195572044 0.58333333333333 0.04251164120616 85.468 > 49 52 Rb 0.62213195572044 0.58333333333333 0.04251164120616 85.468 > 49 53 Rb 0.12213195572044 0.91666666666667 0.04251164120616 85.468 > 49 54 Rb 0.62213195572044 0.91666666666667 0.04251164120616 85.468 > 49 55 Rb 0.37786804427956 0.08333333333333 0.95748835879384 85.468 > 55 56 Rb 0.87786804427956 0.08333333333333 0.95748835879384 85.468 > 55 57 Rb 0.37786804427956 0.41666666666667 0.95748835879384 85.468 > 55 58 Rb 0.87786804427956 0.41666666666667 0.95748835879384 85.468 > 55 59 Rb 0.37786804427956 0.75000000000000 0.95748835879384 85.468 > 55 60 Rb 0.87786804427956 0.75000000000000 0.95748835879384 85.468 > 55 61 Rb 0.37213195572044 0.25000000000000 0.45748835879384 85.468 > 61 62 Rb 0.87213195572044 0.25000000000000 0.45748835879384 85.468 > 61 63 Rb 0.37213195572044 0.58333333333333 0.45748835879384 85.468 > 61 64 Rb 0.87213195572044 0.58333333333333 0.45748835879384 85.468 > 61 65 Rb 0.37213195572044 0.91666666666667 0.45748835879384 85.468 > 61 66 Rb 0.87213195572044 0.91666666666667 0.45748835879384 85.468 > 61 67 Rb 0.12786804427956 0.08333333333333 0.54251164120616 85.468 > 67 68 Rb 0.62786804427956 0.08333333333333 0.54251164120616 85.468 > 67 69 Rb 0.12786804427956 0.41666666666667 0.54251164120616 85.468 > 67 70 Rb 0.62786804427956 0.41666666666667 0.54251164120616 85.468 > 67 71 Rb 0.12786804427956 0.75000000000000 0.54251164120616 85.468 > 67 72 Rb 0.62786804427956 0.75000000000000 0.54251164120616 85.468 > 67 73 Cl 0.43968037003533 0.25000000000000 0.07304147759985 35.453 > 73 74 Cl 0.93968037003533 0.25000000000000 0.07304147759985 35.453 > 73 75 Cl 0.43968037003533 0.58333333333333 0.07304147759985 35.453 > 73 76 Cl 0.93968037003533 0.58333333333333 0.07304147759985 35.453 > 73 77 Cl 0.43968037003533 0.91666666666667 0.07304147759985 35.453 > 73 78 Cl 0.93968037003533 0.91666666666667 0.07304147759985 35.453 > 73 79 Cl 0.06031962996467 0.08333333333333 0.92695852240015 35.453 > 79 80 Cl 0.56031962996467 0.08333333333333 0.92695852240015 35.453 > 79 81 Cl 0.06031962996467 0.41666666666667 0.92695852240015 35.453 > 79 82 Cl 0.56031962996467 0.41666666666667 0.92695852240015 35.453 > 79 83 Cl 0.06031962996467 0.75000000000000 0.92695852240015 35.453 > 79 84 Cl 0.56031962996467 0.75000000000000 0.92695852240015 35.453 > 79 85 Cl 0.18968037003533 0.25000000000000 0.42695852240015 35.453 > 85 86 Cl 0.68968037003533 0.25000000000000 0.42695852240015 35.453 > 85 87 Cl 0.18968037003533 0.58333333333333 0.42695852240015 35.453 > 85 88 Cl 0.68968037003533 0.58333333333333 0.42695852240015 35.453 > 85 89 Cl 0.18968037003533 0.91666666666667 0.42695852240015 35.453 > 85 90 Cl 0.68968037003533 0.91666666666667 0.42695852240015 35.453 > 85 91 Cl 0.31031962996467 0.08333333333333 0.57304147759985 35.453 > 91 92 Cl 0.81031962996467 0.08333333333333 0.57304147759985 35.453 > 91 93 Cl 0.31031962996467 0.41666666666667 0.57304147759985 35.453 > 91 94 Cl 0.81031962996467 0.41666666666667 0.57304147759985 35.453 > 91 95 Cl 0.31031962996467 0.75000000000000 0.57304147759985 35.453 > 91 96 Cl 0.81031962996467 0.75000000000000 0.57304147759985 35.453 > 91 97 Cl 0.34214452649159 0.25000000000000 0.27418001240207 35.453 > 97 98 Cl 0.84214452649159 0.25000000000000 0.27418001240207 35.453 > 97 99 Cl 0.34214452649159 0.58333333333333 0.27418001240207 35.453 > 97 100 Cl 0.84214452649159 0.58333333333333 0.27418001240207 35.453 > 97 101 Cl 0.34214452649159 0.91666666666667 0.27418001240207 35.453 > 97 102 Cl 0.84214452649159 0.91666666666667 0.27418001240207 35.453 > 97 103 Cl 0.15785547350841 0.08333333333333 0.72581998759793 35.453 > 103 104 Cl 0.65785547350841 0.08333333333333 0.72581998759793 35.453 > 103 105 Cl 0.15785547350841 0.41666666666667 0.72581998759793 35.453 > 103 106 Cl 0.65785547350841 0.41666666666667 0.72581998759793 35.453 > 103 107 Cl 0.15785547350841 0.75000000000000 0.72581998759793 35.453 > 103 108 Cl 0.65785547350841 0.75000000000000 0.72581998759793 35.453 > 103 109 Cl 0.09214452649159 0.25000000000000 0.22581998759793 35.453 > 109 110 Cl 0.59214452649159 0.25000000000000 0.22581998759793 35.453 > 109 111 Cl 0.09214452649159 0.58333333333333 0.22581998759793 35.453 > 109 112 Cl 0.59214452649159 0.58333333333333 0.22581998759793 35.453 > 109 113 Cl 0.09214452649159 0.91666666666667 0.22581998759793 35.453 > 109 114 Cl 0.59214452649159 0.91666666666667 0.22581998759793 35.453 > 109 115 Cl 0.40785547350841 0.08333333333333 0.77418001240207 35.453 > 115 116 Cl 0.90785547350841 0.08333333333333 0.77418001240207 35.453 > 115 117 Cl 0.40785547350841 0.41666666666667 0.77418001240207 35.453 > 115 118 Cl 0.90785547350841 0.41666666666667 0.77418001240207 35.453 > 115 119 Cl 0.40785547350841 0.75000000000000 0.77418001240207 35.453 > 115 120 Cl 0.90785547350841 0.75000000000000 0.77418001240207 35.453 > 115 121 Cl 0.24970600944521 0.08333333333333 0.09921428242033 35.453 > 121 122 Cl 0.74970600944521 0.08333333333333 0.09921428242033 35.453 > 121 123 Cl 0.24970600944521 0.41666666666667 0.09921428242033 35.453 > 121 124 Cl 0.74970600944521 0.41666666666667 0.09921428242033 35.453 > 121 125 Cl 0.24970600944521 0.75000000000000 0.09921428242033 35.453 > 121 126 Cl 0.74970600944521 0.75000000000000 0.09921428242033 35.453 > 121 127 Cl 0.25029399055479 0.25000000000000 0.90078571757967 35.453 > 127 128 Cl 0.75029399055479 0.25000000000000 0.90078571757967 35.453 > 127 129 Cl 0.25029399055479 0.58333333333333 0.90078571757967 35.453 > 127 130 Cl 0.75029399055479 0.58333333333333 0.90078571757967 35.453 > 127 131 Cl 0.25029399055479 0.91666666666667 0.90078571757967 35.453 > 127 132 Cl 0.75029399055479 0.91666666666667 0.90078571757967 35.453 > 127 133 Cl 0.49970600944521 0.08333333333333 0.40078571757967 35.453 > 133 134 Cl 0.99970600944521 0.08333333333333 0.40078571757967 35.453 > 133 135 Cl 0.49970600944521 0.41666666666667 0.40078571757967 35.453 > 133 136 Cl 0.99970600944521 0.41666666666667 0.40078571757967 35.453 > 133 137 Cl 0.49970600944521 0.75000000000000 0.40078571757967 35.453 > 133 138 Cl 0.99970600944521 0.75000000000000 0.40078571757967 35.453 > 133 139 Cl 0.00029399055479 0.25000000000000 0.59921428242033 35.453 > 139 140 Cl 0.50029399055479 0.25000000000000 0.59921428242033 35.453 > 139 141 Cl 0.00029399055479 0.58333333333333 0.59921428242033 35.453 > 139 142 Cl 0.50029399055479 0.58333333333333 0.59921428242033 35.453 > 139 143 Cl 0.00029399055479 0.91666666666667 0.59921428242033 35.453 > 139 144 Cl 0.50029399055479 0.91666666666667 0.59921428242033 35.453 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8646077 0.0000000 0.0000000 0.0000000 3.0458676 0.0000000 0.0000000 0.0000000 2.8641024 -------------------------- Born effective charges -------------------------- 1 Ag 0.9049484 0.0000000 -0.0122212 0.0000000 1.2683223 0.0000000 -0.0218636 0.0000000 0.9442292 2 Ag 0.9049484 0.0000000 -0.0122212 0.0000000 1.2683223 0.0000000 -0.0218636 0.0000000 0.9442292 3 Ag 0.9049484 0.0000000 0.0122212 0.0000000 1.2683223 0.0000000 0.0218636 0.0000000 0.9442292 4 Ag 0.9049484 0.0000000 0.0122212 0.0000000 1.2683223 0.0000000 0.0218636 0.0000000 0.9442292 5 Rb 1.1974711 0.0000000 0.1691959 0.0000000 1.2981024 0.0000000 0.2032843 0.0000000 1.0765882 6 Rb 1.1974711 0.0000000 0.1691959 0.0000000 1.2981024 0.0000000 0.2032843 0.0000000 1.0765882 7 Rb 1.1974711 0.0000000 -0.1691959 0.0000000 1.2981024 0.0000000 -0.2032843 0.0000000 1.0765882 8 Rb 1.1974711 0.0000000 -0.1691959 0.0000000 1.2981024 0.0000000 -0.2032843 0.0000000 1.0765882 9 Rb 1.3061387 0.0000000 0.0219935 0.0000000 1.1032363 0.0000000 0.0214186 0.0000000 1.4035428 10 Rb 1.3061387 0.0000000 0.0219935 0.0000000 1.1032363 0.0000000 0.0214186 0.0000000 1.4035428 11 Rb 1.3061387 0.0000000 -0.0219935 0.0000000 1.1032363 0.0000000 -0.0214186 0.0000000 1.4035428 12 Rb 1.3061387 0.0000000 -0.0219935 0.0000000 1.1032363 0.0000000 -0.0214186 0.0000000 1.4035428 13 Cl -1.3185248 0.0000000 0.0929863 0.0000000 -1.0165268 0.0000000 0.1073400 0.0000000 -1.1407183 14 Cl -1.3185248 0.0000000 0.0929863 0.0000000 -1.0165268 0.0000000 0.1073400 0.0000000 -1.1407183 15 Cl -1.3185248 0.0000000 -0.0929863 0.0000000 -1.0165268 0.0000000 -0.1073400 0.0000000 -1.1407183 16 Cl -1.3185248 0.0000000 -0.0929863 0.0000000 -1.0165268 0.0000000 -0.1073400 0.0000000 -1.1407183 17 Cl -1.0833868 0.0000000 -0.0261753 0.0000000 -1.0279690 0.0000000 -0.0734940 0.0000000 -1.3451436 18 Cl -1.0833868 0.0000000 -0.0261753 0.0000000 -1.0279690 0.0000000 -0.0734940 0.0000000 -1.3451436 19 Cl -1.0833868 0.0000000 0.0261753 0.0000000 -1.0279690 0.0000000 0.0734940 0.0000000 -1.3451436 20 Cl -1.0833868 0.0000000 0.0261753 0.0000000 -1.0279690 0.0000000 0.0734940 0.0000000 -1.3451436 21 Cl -1.0066465 0.0000000 -0.0969029 0.0000000 -1.6251653 0.0000000 -0.0685524 0.0000000 -0.9384983 22 Cl -1.0066465 0.0000000 -0.0969029 0.0000000 -1.6251653 0.0000000 -0.0685524 0.0000000 -0.9384983 23 Cl -1.0066465 0.0000000 0.0969029 0.0000000 -1.6251653 0.0000000 0.0685524 0.0000000 -0.9384983 24 Cl -1.0066465 0.0000000 0.0969029 0.0000000 -1.6251653 0.0000000 0.0685524 0.0000000 -0.9384983 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:19:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:19:46]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.125632880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.426584450000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.714517610000005 Atomic positions (fractional): 1 Ag 0.62583291493052 0.75000000000000 0.13299499436411 107.868 2 Ag 0.37416708506947 0.25000000000000 0.86700500563589 107.868 3 Ag 0.12583291493053 0.75000000000000 0.36700500563589 107.868 4 Ag 0.87416708506948 0.25000000000000 0.63299499436411 107.868 5 Rb 0.92157605706498 0.25000000000000 0.21332735846793 85.468 6 Rb 0.07842394293502 0.75000000000000 0.78667264153207 85.468 7 Rb 0.42157605706498 0.25000000000000 0.28667264153207 85.468 8 Rb 0.57842394293502 0.75000000000000 0.71332735846793 85.468 9 Rb 0.24426391144087 0.75000000000000 0.04251164120616 85.468 10 Rb 0.75573608855913 0.25000000000000 0.95748835879384 85.468 11 Rb 0.74426391144087 0.75000000000000 0.45748835879384 85.468 12 Rb 0.25573608855913 0.25000000000000 0.54251164120616 85.468 13 Cl 0.87936074007066 0.75000000000000 0.07304147759985 35.453 14 Cl 0.12063925992934 0.25000000000000 0.92695852240015 35.453 15 Cl 0.37936074007066 0.75000000000000 0.42695852240015 35.453 16 Cl 0.62063925992934 0.25000000000000 0.57304147759985 35.453 17 Cl 0.68428905298318 0.75000000000000 0.27418001240207 35.453 18 Cl 0.31571094701682 0.25000000000000 0.72581998759793 35.453 19 Cl 0.18428905298318 0.75000000000000 0.22581998759793 35.453 20 Cl 0.81571094701682 0.25000000000000 0.77418001240207 35.453 21 Cl 0.49941201889042 0.25000000000000 0.09921428242033 35.453 22 Cl 0.50058798110958 0.75000000000000 0.90078571757967 35.453 23 Cl 0.99941201889042 0.25000000000000 0.40078571757967 35.453 24 Cl 0.00058798110958 0.75000000000000 0.59921428242033 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.251265759999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.279753350000004 0.000000000000000 c 0.000000000000000 0.000000000000000 17.714517610000005 Atomic positions (fractional): 1 Ag 0.31291645746526 0.25000000000000 0.13299499436411 107.868 > 1 2 Ag 0.81291645746526 0.25000000000000 0.13299499436411 107.868 > 1 3 Ag 0.31291645746526 0.58333333333333 0.13299499436411 107.868 > 1 4 Ag 0.81291645746526 0.58333333333333 0.13299499436411 107.868 > 1 5 Ag 0.31291645746526 0.91666666666667 0.13299499436411 107.868 > 1 6 Ag 0.81291645746526 0.91666666666667 0.13299499436411 107.868 > 1 7 Ag 0.18708354253474 0.08333333333333 0.86700500563589 107.868 > 7 8 Ag 0.68708354253474 0.08333333333333 0.86700500563589 107.868 > 7 9 Ag 0.18708354253474 0.41666666666667 0.86700500563589 107.868 > 7 10 Ag 0.68708354253474 0.41666666666667 0.86700500563589 107.868 > 7 11 Ag 0.18708354253474 0.75000000000000 0.86700500563589 107.868 > 7 12 Ag 0.68708354253474 0.75000000000000 0.86700500563589 107.868 > 7 13 Ag 0.06291645746526 0.25000000000000 0.36700500563589 107.868 > 13 14 Ag 0.56291645746526 0.25000000000000 0.36700500563589 107.868 > 13 15 Ag 0.06291645746526 0.58333333333333 0.36700500563589 107.868 > 13 16 Ag 0.56291645746526 0.58333333333333 0.36700500563589 107.868 > 13 17 Ag 0.06291645746526 0.91666666666667 0.36700500563589 107.868 > 13 18 Ag 0.56291645746526 0.91666666666667 0.36700500563589 107.868 > 13 19 Ag 0.43708354253474 0.08333333333333 0.63299499436411 107.868 > 19 20 Ag 0.93708354253474 0.08333333333333 0.63299499436411 107.868 > 19 21 Ag 0.43708354253474 0.41666666666667 0.63299499436411 107.868 > 19 22 Ag 0.93708354253474 0.41666666666667 0.63299499436411 107.868 > 19 23 Ag 0.43708354253474 0.75000000000000 0.63299499436411 107.868 > 19 24 Ag 0.93708354253474 0.75000000000000 0.63299499436411 107.868 > 19 25 Rb 0.46078802853249 0.08333333333333 0.21332735846793 85.468 > 25 26 Rb 0.96078802853249 0.08333333333333 0.21332735846793 85.468 > 25 27 Rb 0.46078802853249 0.41666666666667 0.21332735846793 85.468 > 25 28 Rb 0.96078802853249 0.41666666666667 0.21332735846793 85.468 > 25 29 Rb 0.46078802853249 0.75000000000000 0.21332735846793 85.468 > 25 30 Rb 0.96078802853249 0.75000000000000 0.21332735846793 85.468 > 25 31 Rb 0.03921197146751 0.25000000000000 0.78667264153207 85.468 > 31 32 Rb 0.53921197146751 0.25000000000000 0.78667264153207 85.468 > 31 33 Rb 0.03921197146751 0.58333333333333 0.78667264153207 85.468 > 31 34 Rb 0.53921197146751 0.58333333333333 0.78667264153207 85.468 > 31 35 Rb 0.03921197146751 0.91666666666667 0.78667264153207 85.468 > 31 36 Rb 0.53921197146751 0.91666666666667 0.78667264153207 85.468 > 31 37 Rb 0.21078802853249 0.08333333333333 0.28667264153207 85.468 > 37 38 Rb 0.71078802853249 0.08333333333333 0.28667264153207 85.468 > 37 39 Rb 0.21078802853249 0.41666666666667 0.28667264153207 85.468 > 37 40 Rb 0.71078802853249 0.41666666666667 0.28667264153207 85.468 > 37 41 Rb 0.21078802853249 0.75000000000000 0.28667264153207 85.468 > 37 42 Rb 0.71078802853249 0.75000000000000 0.28667264153207 85.468 > 37 43 Rb 0.28921197146751 0.25000000000000 0.71332735846793 85.468 > 43 44 Rb 0.78921197146751 0.25000000000000 0.71332735846793 85.468 > 43 45 Rb 0.28921197146751 0.58333333333333 0.71332735846793 85.468 > 43 46 Rb 0.78921197146751 0.58333333333333 0.71332735846793 85.468 > 43 47 Rb 0.28921197146751 0.91666666666667 0.71332735846793 85.468 > 43 48 Rb 0.78921197146751 0.91666666666667 0.71332735846793 85.468 > 43 49 Rb 0.12213195572044 0.25000000000000 0.04251164120616 85.468 > 49 50 Rb 0.62213195572044 0.25000000000000 0.04251164120616 85.468 > 49 51 Rb 0.12213195572044 0.58333333333333 0.04251164120616 85.468 > 49 52 Rb 0.62213195572044 0.58333333333333 0.04251164120616 85.468 > 49 53 Rb 0.12213195572044 0.91666666666667 0.04251164120616 85.468 > 49 54 Rb 0.62213195572044 0.91666666666667 0.04251164120616 85.468 > 49 55 Rb 0.37786804427956 0.08333333333333 0.95748835879384 85.468 > 55 56 Rb 0.87786804427956 0.08333333333333 0.95748835879384 85.468 > 55 57 Rb 0.37786804427956 0.41666666666667 0.95748835879384 85.468 > 55 58 Rb 0.87786804427956 0.41666666666667 0.95748835879384 85.468 > 55 59 Rb 0.37786804427956 0.75000000000000 0.95748835879384 85.468 > 55 60 Rb 0.87786804427956 0.75000000000000 0.95748835879384 85.468 > 55 61 Rb 0.37213195572044 0.25000000000000 0.45748835879384 85.468 > 61 62 Rb 0.87213195572044 0.25000000000000 0.45748835879384 85.468 > 61 63 Rb 0.37213195572044 0.58333333333333 0.45748835879384 85.468 > 61 64 Rb 0.87213195572044 0.58333333333333 0.45748835879384 85.468 > 61 65 Rb 0.37213195572044 0.91666666666667 0.45748835879384 85.468 > 61 66 Rb 0.87213195572044 0.91666666666667 0.45748835879384 85.468 > 61 67 Rb 0.12786804427956 0.08333333333333 0.54251164120616 85.468 > 67 68 Rb 0.62786804427956 0.08333333333333 0.54251164120616 85.468 > 67 69 Rb 0.12786804427956 0.41666666666667 0.54251164120616 85.468 > 67 70 Rb 0.62786804427956 0.41666666666667 0.54251164120616 85.468 > 67 71 Rb 0.12786804427956 0.75000000000000 0.54251164120616 85.468 > 67 72 Rb 0.62786804427956 0.75000000000000 0.54251164120616 85.468 > 67 73 Cl 0.43968037003533 0.25000000000000 0.07304147759985 35.453 > 73 74 Cl 0.93968037003533 0.25000000000000 0.07304147759985 35.453 > 73 75 Cl 0.43968037003533 0.58333333333333 0.07304147759985 35.453 > 73 76 Cl 0.93968037003533 0.58333333333333 0.07304147759985 35.453 > 73 77 Cl 0.43968037003533 0.91666666666667 0.07304147759985 35.453 > 73 78 Cl 0.93968037003533 0.91666666666667 0.07304147759985 35.453 > 73 79 Cl 0.06031962996467 0.08333333333333 0.92695852240015 35.453 > 79 80 Cl 0.56031962996467 0.08333333333333 0.92695852240015 35.453 > 79 81 Cl 0.06031962996467 0.41666666666667 0.92695852240015 35.453 > 79 82 Cl 0.56031962996467 0.41666666666667 0.92695852240015 35.453 > 79 83 Cl 0.06031962996467 0.75000000000000 0.92695852240015 35.453 > 79 84 Cl 0.56031962996467 0.75000000000000 0.92695852240015 35.453 > 79 85 Cl 0.18968037003533 0.25000000000000 0.42695852240015 35.453 > 85 86 Cl 0.68968037003533 0.25000000000000 0.42695852240015 35.453 > 85 87 Cl 0.18968037003533 0.58333333333333 0.42695852240015 35.453 > 85 88 Cl 0.68968037003533 0.58333333333333 0.42695852240015 35.453 > 85 89 Cl 0.18968037003533 0.91666666666667 0.42695852240015 35.453 > 85 90 Cl 0.68968037003533 0.91666666666667 0.42695852240015 35.453 > 85 91 Cl 0.31031962996467 0.08333333333333 0.57304147759985 35.453 > 91 92 Cl 0.81031962996467 0.08333333333333 0.57304147759985 35.453 > 91 93 Cl 0.31031962996467 0.41666666666667 0.57304147759985 35.453 > 91 94 Cl 0.81031962996467 0.41666666666667 0.57304147759985 35.453 > 91 95 Cl 0.31031962996467 0.75000000000000 0.57304147759985 35.453 > 91 96 Cl 0.81031962996467 0.75000000000000 0.57304147759985 35.453 > 91 97 Cl 0.34214452649159 0.25000000000000 0.27418001240207 35.453 > 97 98 Cl 0.84214452649159 0.25000000000000 0.27418001240207 35.453 > 97 99 Cl 0.34214452649159 0.58333333333333 0.27418001240207 35.453 > 97 100 Cl 0.84214452649159 0.58333333333333 0.27418001240207 35.453 > 97 101 Cl 0.34214452649159 0.91666666666667 0.27418001240207 35.453 > 97 102 Cl 0.84214452649159 0.91666666666667 0.27418001240207 35.453 > 97 103 Cl 0.15785547350841 0.08333333333333 0.72581998759793 35.453 > 103 104 Cl 0.65785547350841 0.08333333333333 0.72581998759793 35.453 > 103 105 Cl 0.15785547350841 0.41666666666667 0.72581998759793 35.453 > 103 106 Cl 0.65785547350841 0.41666666666667 0.72581998759793 35.453 > 103 107 Cl 0.15785547350841 0.75000000000000 0.72581998759793 35.453 > 103 108 Cl 0.65785547350841 0.75000000000000 0.72581998759793 35.453 > 103 109 Cl 0.09214452649159 0.25000000000000 0.22581998759793 35.453 > 109 110 Cl 0.59214452649159 0.25000000000000 0.22581998759793 35.453 > 109 111 Cl 0.09214452649159 0.58333333333333 0.22581998759793 35.453 > 109 112 Cl 0.59214452649159 0.58333333333333 0.22581998759793 35.453 > 109 113 Cl 0.09214452649159 0.91666666666667 0.22581998759793 35.453 > 109 114 Cl 0.59214452649159 0.91666666666667 0.22581998759793 35.453 > 109 115 Cl 0.40785547350841 0.08333333333333 0.77418001240207 35.453 > 115 116 Cl 0.90785547350841 0.08333333333333 0.77418001240207 35.453 > 115 117 Cl 0.40785547350841 0.41666666666667 0.77418001240207 35.453 > 115 118 Cl 0.90785547350841 0.41666666666667 0.77418001240207 35.453 > 115 119 Cl 0.40785547350841 0.75000000000000 0.77418001240207 35.453 > 115 120 Cl 0.90785547350841 0.75000000000000 0.77418001240207 35.453 > 115 121 Cl 0.24970600944521 0.08333333333333 0.09921428242033 35.453 > 121 122 Cl 0.74970600944521 0.08333333333333 0.09921428242033 35.453 > 121 123 Cl 0.24970600944521 0.41666666666667 0.09921428242033 35.453 > 121 124 Cl 0.74970600944521 0.41666666666667 0.09921428242033 35.453 > 121 125 Cl 0.24970600944521 0.75000000000000 0.09921428242033 35.453 > 121 126 Cl 0.74970600944521 0.75000000000000 0.09921428242033 35.453 > 121 127 Cl 0.25029399055479 0.25000000000000 0.90078571757967 35.453 > 127 128 Cl 0.75029399055479 0.25000000000000 0.90078571757967 35.453 > 127 129 Cl 0.25029399055479 0.58333333333333 0.90078571757967 35.453 > 127 130 Cl 0.75029399055479 0.58333333333333 0.90078571757967 35.453 > 127 131 Cl 0.25029399055479 0.91666666666667 0.90078571757967 35.453 > 127 132 Cl 0.75029399055479 0.91666666666667 0.90078571757967 35.453 > 127 133 Cl 0.49970600944521 0.08333333333333 0.40078571757967 35.453 > 133 134 Cl 0.99970600944521 0.08333333333333 0.40078571757967 35.453 > 133 135 Cl 0.49970600944521 0.41666666666667 0.40078571757967 35.453 > 133 136 Cl 0.99970600944521 0.41666666666667 0.40078571757967 35.453 > 133 137 Cl 0.49970600944521 0.75000000000000 0.40078571757967 35.453 > 133 138 Cl 0.99970600944521 0.75000000000000 0.40078571757967 35.453 > 133 139 Cl 0.00029399055479 0.25000000000000 0.59921428242033 35.453 > 139 140 Cl 0.50029399055479 0.25000000000000 0.59921428242033 35.453 > 139 141 Cl 0.00029399055479 0.58333333333333 0.59921428242033 35.453 > 139 142 Cl 0.50029399055479 0.58333333333333 0.59921428242033 35.453 > 139 143 Cl 0.00029399055479 0.91666666666667 0.59921428242033 35.453 > 139 144 Cl 0.50029399055479 0.91666666666667 0.59921428242033 35.453 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8646077 0.0000000 0.0000000 0.0000000 3.0458676 0.0000000 0.0000000 0.0000000 2.8641024 -------------------------- Born effective charges -------------------------- 1 Ag 0.9049484 0.0000000 -0.0122212 0.0000000 1.2683223 0.0000000 -0.0218636 0.0000000 0.9442292 2 Ag 0.9049484 0.0000000 -0.0122212 0.0000000 1.2683223 0.0000000 -0.0218636 0.0000000 0.9442292 3 Ag 0.9049484 0.0000000 0.0122212 0.0000000 1.2683223 0.0000000 0.0218636 0.0000000 0.9442292 4 Ag 0.9049484 0.0000000 0.0122212 0.0000000 1.2683223 0.0000000 0.0218636 0.0000000 0.9442292 5 Rb 1.1974711 0.0000000 0.1691959 0.0000000 1.2981024 0.0000000 0.2032843 0.0000000 1.0765882 6 Rb 1.1974711 0.0000000 0.1691959 0.0000000 1.2981024 0.0000000 0.2032843 0.0000000 1.0765882 7 Rb 1.1974711 0.0000000 -0.1691959 0.0000000 1.2981024 0.0000000 -0.2032843 0.0000000 1.0765882 8 Rb 1.1974711 0.0000000 -0.1691959 0.0000000 1.2981024 0.0000000 -0.2032843 0.0000000 1.0765882 9 Rb 1.3061387 0.0000000 0.0219935 0.0000000 1.1032363 0.0000000 0.0214186 0.0000000 1.4035428 10 Rb 1.3061387 0.0000000 0.0219935 0.0000000 1.1032363 0.0000000 0.0214186 0.0000000 1.4035428 11 Rb 1.3061387 0.0000000 -0.0219935 0.0000000 1.1032363 0.0000000 -0.0214186 0.0000000 1.4035428 12 Rb 1.3061387 0.0000000 -0.0219935 0.0000000 1.1032363 0.0000000 -0.0214186 0.0000000 1.4035428 13 Cl -1.3185248 0.0000000 0.0929863 0.0000000 -1.0165268 0.0000000 0.1073400 0.0000000 -1.1407183 14 Cl -1.3185248 0.0000000 0.0929863 0.0000000 -1.0165268 0.0000000 0.1073400 0.0000000 -1.1407183 15 Cl -1.3185248 0.0000000 -0.0929863 0.0000000 -1.0165268 0.0000000 -0.1073400 0.0000000 -1.1407183 16 Cl -1.3185248 0.0000000 -0.0929863 0.0000000 -1.0165268 0.0000000 -0.1073400 0.0000000 -1.1407183 17 Cl -1.0833868 0.0000000 -0.0261753 0.0000000 -1.0279690 0.0000000 -0.0734940 0.0000000 -1.3451436 18 Cl -1.0833868 0.0000000 -0.0261753 0.0000000 -1.0279690 0.0000000 -0.0734940 0.0000000 -1.3451436 19 Cl -1.0833868 0.0000000 0.0261753 0.0000000 -1.0279690 0.0000000 0.0734940 0.0000000 -1.3451436 20 Cl -1.0833868 0.0000000 0.0261753 0.0000000 -1.0279690 0.0000000 0.0734940 0.0000000 -1.3451436 21 Cl -1.0066465 0.0000000 -0.0969029 0.0000000 -1.6251653 0.0000000 -0.0685524 0.0000000 -0.9384983 22 Cl -1.0066465 0.0000000 -0.0969029 0.0000000 -1.6251653 0.0000000 -0.0685524 0.0000000 -0.9384983 23 Cl -1.0066465 0.0000000 0.0969029 0.0000000 -1.6251653 0.0000000 0.0685524 0.0000000 -0.9384983 24 Cl -1.0066465 0.0000000 0.0969029 0.0000000 -1.6251653 0.0000000 0.0685524 0.0000000 -0.9384983 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 11 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.46, Number of G-points: 285, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.757 ( 0.000 0.000 0.000) 0.000 0.761 ( 0.000 0.000 0.000) 0.000 0.828 ( 0.000 0.000 0.000) 0.000 0.864 ( 0.000 0.000 0.000) 0.000 1.102 ( 0.000 0.000 0.000) 0.000 1.211 ( 0.000 0.000 0.000) 0.000 1.219 ( 0.000 0.000 0.000) 0.000 1.231 ( 0.000 0.000 0.000) 0.000 1.255 ( 0.000 0.000 0.000) 0.000 1.286 ( 0.000 0.000 0.000) 0.000 1.358 ( 0.000 0.000 0.000) 0.000 1.432 ( 0.000 0.000 0.000) 0.000 1.446 ( 0.000 0.000 0.000) 0.000 1.455 ( 0.000 0.000 0.000) 0.000 1.470 ( 0.000 0.000 0.000) 0.000 1.524 ( 0.000 0.000 0.000) 0.000 1.555 ( 0.000 0.000 0.000) 0.000 1.605 ( 0.000 0.000 0.000) 0.000 1.703 ( 0.000 0.000 0.000) 0.000 1.830 ( 0.000 0.000 0.000) 0.000 1.842 ( 0.000 0.000 0.000) 0.000 1.964 ( 0.000 0.000 0.000) 0.000 1.978 ( 0.000 0.000 0.000) 0.000 2.035 ( 0.000 0.000 0.000) 0.000 2.156 ( 0.000 0.000 0.000) 0.000 2.215 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.229 ( 0.000 0.000 0.000) 0.000 2.328 ( 0.000 0.000 0.000) 0.000 2.497 ( 0.000 0.000 0.000) 0.000 2.573 ( 0.000 0.000 0.000) 0.000 2.578 ( 0.000 0.000 0.000) 0.000 2.726 ( 0.000 0.000 0.000) 0.000 2.768 ( 0.000 0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 2.953 ( 0.000 0.000 0.000) 0.000 2.964 ( 0.000 0.000 0.000) 0.000 3.062 ( 0.000 0.000 0.000) 0.000 3.063 ( 0.000 0.000 0.000) 0.000 3.253 ( 0.000 0.000 0.000) 0.000 3.295 ( 0.000 0.000 0.000) 0.000 3.346 ( 0.000 0.000 0.000) 0.000 3.377 ( 0.000 0.000 0.000) 0.000 3.554 ( 0.000 0.000 0.000) 0.000 3.555 ( 0.000 0.000 0.000) 0.000 3.660 ( 0.000 0.000 0.000) 0.000 3.744 ( 0.000 0.000 0.000) 0.000 3.762 ( 0.000 0.000 0.000) 0.000 3.891 ( 0.000 0.000 0.000) 0.000 3.973 ( 0.000 0.000 0.000) 0.000 4.160 ( 0.000 0.000 0.000) 0.000 4.236 ( 0.000 0.000 0.000) 0.000 4.251 ( 0.000 0.000 0.000) 0.000 4.303 ( 0.000 0.000 0.000) 0.000 4.344 ( 0.000 0.000 0.000) 0.000 4.398 ( 0.000 0.000 0.000) 0.000 4.559 ( 0.000 0.000 0.000) 0.000 5.248 ( 0.000 0.000 0.000) 0.000 5.394 ( 0.000 0.000 0.000) 0.000 5.405 ( 0.000 0.000 0.000) 0.000 5.411 ( 0.000 0.000 0.000) 0.000 5.467 ( 0.000 0.000 0.000) 0.000 5.473 ( 0.000 0.000 0.000) 0.000 5.574 ( 0.000 0.000 0.000) 0.000 6.032 ( 0.000 0.000 0.000) 0.000 6.126 ( 0.000 0.000 0.000) 0.000 6.211 ( 0.000 0.000 0.000) 0.000 6.285 ( 0.000 0.000 0.000) 0.000 6.320 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( 15.055 0.000 0.000) 15.055 0.381 ( 16.150 0.000 0.000) 16.150 0.590 ( 25.724 0.000 0.000) 25.724 0.784 ( 1.707 0.000 0.000) 1.707 0.843 ( 2.090 0.000 0.000) 2.090 0.880 ( 9.535 0.000 0.000) 9.535 0.941 ( 5.904 0.000 0.000) 5.904 1.099 ( -0.326 0.000 0.000) 0.326 1.149 ( -6.523 0.000 0.000) 6.523 1.209 ( -0.094 0.000 0.000) 0.094 1.251 ( 1.714 0.000 0.000) 1.714 1.282 ( -8.962 0.000 0.000) 8.962 1.339 ( 6.176 0.000 0.000) 6.176 1.371 ( -3.723 0.000 0.000) 3.723 1.375 ( 6.696 0.000 0.000) 6.696 1.386 ( 2.497 0.000 0.000) 2.497 1.478 ( 1.097 0.000 0.000) 1.097 1.542 ( 4.695 0.000 0.000) 4.695 1.557 ( 3.192 0.000 0.000) 3.192 1.618 ( 1.510 0.000 0.000) 1.510 1.683 ( 6.276 0.000 0.000) 6.276 1.684 ( -1.005 0.000 0.000) 1.005 1.807 ( -3.628 0.000 0.000) 3.628 1.854 ( -4.512 0.000 0.000) 4.512 1.881 ( 3.785 0.000 0.000) 3.785 2.015 ( -2.657 0.000 0.000) 2.657 2.056 ( 1.168 0.000 0.000) 1.168 2.110 ( -8.815 0.000 0.000) 8.815 2.121 ( -8.125 0.000 0.000) 8.125 2.164 ( -0.009 0.000 0.000) 0.009 2.276 ( -3.937 0.000 0.000) 3.937 2.297 ( 2.899 0.000 0.000) 2.899 2.495 ( -4.640 0.000 0.000) 4.640 2.503 ( -2.672 0.000 0.000) 2.672 2.586 ( 1.261 0.000 0.000) 1.261 2.655 ( -6.208 0.000 0.000) 6.208 2.745 ( -0.051 0.000 0.000) 0.051 2.884 ( -4.826 0.000 0.000) 4.826 2.966 ( -0.517 0.000 0.000) 0.517 2.983 ( -2.680 0.000 0.000) 2.680 3.110 ( 3.662 0.000 0.000) 3.662 3.118 ( 4.116 0.000 0.000) 4.116 3.240 ( -1.036 0.000 0.000) 1.036 3.294 ( -0.264 0.000 0.000) 0.264 3.343 ( 0.465 0.000 0.000) 0.465 3.403 ( 1.857 0.000 0.000) 1.857 3.527 ( -2.140 0.000 0.000) 2.140 3.543 ( -1.298 0.000 0.000) 1.298 3.665 ( -0.970 0.000 0.000) 0.970 3.709 ( -4.058 0.000 0.000) 4.058 3.801 ( -3.820 0.000 0.000) 3.820 3.924 ( -3.111 0.000 0.000) 3.111 4.202 ( 1.518 0.000 0.000) 1.518 4.223 ( 0.534 0.000 0.000) 0.534 4.277 ( 4.197 0.000 0.000) 4.197 4.349 ( 3.820 0.000 0.000) 3.820 4.360 ( 1.323 0.000 0.000) 1.323 4.469 ( 5.659 0.000 0.000) 5.659 4.504 ( 0.401 0.000 0.000) 0.401 4.784 ( -2.159 0.000 0.000) 2.159 5.405 ( 0.065 0.000 0.000) 0.065 5.410 ( -0.043 0.000 0.000) 0.043 5.425 ( 2.342 0.000 0.000) 2.342 5.467 ( 0.026 0.000 0.000) 0.026 5.472 ( -0.068 0.000 0.000) 0.068 5.510 ( 2.389 0.000 0.000) 2.389 5.559 ( -1.321 0.000 0.000) 1.321 5.912 ( -7.560 0.000 0.000) 7.560 6.198 ( 3.557 0.000 0.000) 3.557 6.291 ( 0.413 0.000 0.000) 0.413 6.333 ( 0.845 0.000 0.000) 0.845 6.354 ( -0.426 0.000 0.000) 0.426 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 13.814 0.000 0.000) 13.814 0.677 ( 10.079 0.000 0.000) 10.079 0.800 ( -1.396 0.000 0.000) 1.396 0.925 ( -9.913 0.000 0.000) 9.913 0.933 ( 5.937 0.000 0.000) 5.937 1.055 ( 3.220 0.000 0.000) 3.220 1.072 ( 5.343 0.000 0.000) 5.343 1.088 ( -0.695 0.000 0.000) 0.695 1.101 ( 2.036 0.000 0.000) 2.036 1.145 ( 12.113 0.000 0.000) 12.113 1.218 ( 1.454 0.000 0.000) 1.454 1.253 ( -2.942 0.000 0.000) 2.942 1.282 ( -3.993 0.000 0.000) 3.993 1.383 ( -4.265 0.000 0.000) 4.265 1.455 ( 2.915 0.000 0.000) 2.915 1.488 ( -0.266 0.000 0.000) 0.266 1.542 ( 7.496 0.000 0.000) 7.496 1.665 ( 5.498 0.000 0.000) 5.498 1.665 ( 7.031 0.000 0.000) 7.031 1.683 ( -4.223 0.000 0.000) 4.223 1.707 ( 7.224 0.000 0.000) 7.224 1.718 ( 0.007 0.000 0.000) 0.007 1.735 ( -0.886 0.000 0.000) 0.886 1.762 ( -3.829 0.000 0.000) 3.829 1.877 ( -11.340 0.000 0.000) 11.340 1.909 ( -10.302 0.000 0.000) 10.302 1.965 ( 3.789 0.000 0.000) 3.789 2.007 ( -3.077 0.000 0.000) 3.077 2.068 ( 5.288 0.000 0.000) 5.288 2.171 ( 2.783 0.000 0.000) 2.783 2.188 ( -4.998 0.000 0.000) 4.998 2.331 ( -8.185 0.000 0.000) 8.185 2.341 ( 1.655 0.000 0.000) 1.655 2.407 ( -5.866 0.000 0.000) 5.866 2.583 ( 0.498 0.000 0.000) 0.498 2.606 ( -0.370 0.000 0.000) 0.370 2.773 ( 2.027 0.000 0.000) 2.027 2.806 ( -1.469 0.000 0.000) 1.469 2.917 ( -2.338 0.000 0.000) 2.338 2.927 ( -2.508 0.000 0.000) 2.508 3.180 ( 2.250 0.000 0.000) 2.250 3.211 ( 3.837 0.000 0.000) 3.837 3.215 ( -1.225 0.000 0.000) 1.225 3.273 ( -1.828 0.000 0.000) 1.828 3.384 ( 3.186 0.000 0.000) 3.186 3.450 ( 2.336 0.000 0.000) 2.336 3.463 ( -3.575 0.000 0.000) 3.575 3.502 ( -2.294 0.000 0.000) 2.294 3.612 ( -1.705 0.000 0.000) 1.705 3.626 ( -2.745 0.000 0.000) 2.745 3.799 ( 2.074 0.000 0.000) 2.074 3.857 ( -2.960 0.000 0.000) 2.960 4.221 ( 0.505 0.000 0.000) 0.505 4.227 ( -0.054 0.000 0.000) 0.054 4.356 ( 2.475 0.000 0.000) 2.475 4.379 ( 0.229 0.000 0.000) 0.229 4.438 ( 3.593 0.000 0.000) 3.593 4.495 ( -1.476 0.000 0.000) 1.476 4.604 ( 5.946 0.000 0.000) 5.946 4.715 ( -4.135 0.000 0.000) 4.135 5.407 ( 0.094 0.000 0.000) 0.094 5.409 ( -0.080 0.000 0.000) 0.080 5.468 ( 0.063 0.000 0.000) 0.063 5.470 ( -0.089 0.000 0.000) 0.089 5.476 ( 2.187 0.000 0.000) 2.187 5.521 ( -1.967 0.000 0.000) 1.967 5.599 ( 5.621 0.000 0.000) 5.621 5.744 ( -7.374 0.000 0.000) 7.374 6.261 ( 2.229 0.000 0.000) 2.229 6.293 ( -0.557 0.000 0.000) 0.557 6.345 ( 0.170 0.000 0.000) 0.170 6.346 ( -0.180 0.000 0.000) 0.180 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.306 ( 0.000 14.814 0.000) 14.814 0.359 ( 0.000 17.154 0.000) 17.154 0.581 ( 0.000 25.921 0.000) 25.921 0.793 ( 0.000 3.221 0.000) 3.221 0.832 ( 0.000 0.822 0.000) 0.822 0.860 ( 0.000 9.597 0.000) 9.597 0.957 ( 0.000 7.848 0.000) 7.848 1.172 ( 0.000 5.614 0.000) 5.614 1.221 ( 0.000 -0.561 0.000) 0.561 1.224 ( 0.000 -0.193 0.000) 0.193 1.293 ( 0.000 4.050 0.000) 4.050 1.319 ( 0.000 3.135 0.000) 3.135 1.369 ( 0.000 1.929 0.000) 1.929 1.370 ( 0.000 13.065 0.000) 13.065 1.451 ( 0.000 -1.918 0.000) 1.918 1.471 ( 0.000 3.314 0.000) 3.314 1.480 ( 0.000 3.068 0.000) 3.068 1.517 ( 0.000 6.412 0.000) 6.412 1.549 ( 0.000 5.521 0.000) 5.521 1.575 ( 0.000 -1.537 0.000) 1.537 1.722 ( 0.000 10.437 0.000) 10.437 1.727 ( 0.000 2.522 0.000) 2.522 1.837 ( 0.000 -0.511 0.000) 0.511 1.911 ( 0.000 6.323 0.000) 6.323 1.940 ( 0.000 -1.832 0.000) 1.832 1.959 ( 0.000 -1.567 0.000) 1.567 2.017 ( 0.000 -0.981 0.000) 0.981 2.150 ( 0.000 -0.621 0.000) 0.621 2.173 ( 0.000 -3.626 0.000) 3.626 2.212 ( 0.000 -0.638 0.000) 0.638 2.220 ( 0.000 -0.769 0.000) 0.769 2.358 ( 0.000 1.860 0.000) 1.860 2.481 ( 0.000 -1.836 0.000) 1.836 2.519 ( 0.000 -5.476 0.000) 5.476 2.531 ( 0.000 -3.844 0.000) 3.844 2.669 ( 0.000 -7.743 0.000) 7.743 2.693 ( 0.000 -1.160 0.000) 1.160 2.799 ( 0.000 -6.320 0.000) 6.320 2.919 ( 0.000 -2.831 0.000) 2.831 2.922 ( 0.000 -2.660 0.000) 2.660 3.165 ( 0.000 8.064 0.000) 8.064 3.171 ( 0.000 8.224 0.000) 8.224 3.330 ( 0.000 5.063 0.000) 5.063 3.351 ( 0.000 4.674 0.000) 4.674 3.412 ( 0.000 4.999 0.000) 4.999 3.421 ( 0.000 3.897 0.000) 3.897 3.584 ( 0.000 1.746 0.000) 1.746 3.647 ( 0.000 -1.263 0.000) 1.263 3.736 ( 0.000 -2.412 0.000) 2.412 3.763 ( 0.000 1.465 0.000) 1.465 3.877 ( 0.000 -1.545 0.000) 1.545 3.956 ( 0.000 -1.631 0.000) 1.631 4.142 ( 0.000 -1.657 0.000) 1.657 4.184 ( 0.000 -3.023 0.000) 3.023 4.259 ( 0.000 -4.473 0.000) 4.473 4.286 ( 0.000 3.266 0.000) 3.266 4.328 ( 0.000 0.140 0.000) 0.140 4.399 ( 0.000 0.493 0.000) 0.493 4.449 ( 0.000 5.115 0.000) 5.115 4.495 ( 0.000 -5.544 0.000) 5.544 5.237 ( 0.000 -0.801 0.000) 0.801 5.384 ( 0.000 -0.999 0.000) 0.999 5.464 ( 0.000 4.490 0.000) 4.490 5.504 ( 0.000 2.969 0.000) 2.969 5.548 ( 0.000 6.165 0.000) 6.165 5.559 ( 0.000 -1.360 0.000) 1.360 5.995 ( 0.000 -3.420 0.000) 3.420 6.104 ( 0.000 -1.412 0.000) 1.412 6.137 ( 0.000 1.313 0.000) 1.313 6.207 ( 0.000 -0.168 0.000) 0.168 6.291 ( 0.000 0.793 0.000) 0.793 6.329 ( 0.000 1.039 0.000) 1.039 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.20 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( 9.474 7.784 0.000) 12.262 0.430 ( 9.614 8.632 0.000) 12.920 0.818 ( 3.668 3.933 0.000) 5.378 0.836 ( 10.259 7.095 0.000) 12.474 0.857 ( 7.400 10.556 0.000) 12.892 0.911 ( 4.651 4.629 0.000) 6.562 1.084 ( 6.778 8.713 0.000) 11.039 1.143 ( -5.608 0.766 0.000) 5.660 1.166 ( -0.596 5.233 0.000) 5.267 1.239 ( 0.962 -0.494 0.000) 1.081 1.269 ( -3.082 -2.715 0.000) 4.107 1.286 ( -4.818 1.534 0.000) 5.056 1.359 ( -1.906 11.056 0.000) 11.219 1.417 ( 0.256 2.567 0.000) 2.580 1.430 ( 5.970 5.850 0.000) 8.359 1.457 ( 0.146 4.340 0.000) 4.342 1.522 ( 5.010 -1.140 0.000) 5.138 1.544 ( 1.303 6.106 0.000) 6.244 1.585 ( 3.587 0.332 0.000) 3.602 1.632 ( 2.878 5.421 0.000) 6.138 1.714 ( -0.558 2.738 0.000) 2.794 1.788 ( 3.921 7.803 0.000) 8.733 1.808 ( -2.680 0.251 0.000) 2.692 1.839 ( -4.399 -0.979 0.000) 4.506 1.963 ( 2.044 5.982 0.000) 6.321 1.989 ( 2.113 -0.058 0.000) 2.113 1.996 ( -5.094 -4.340 0.000) 6.692 2.085 ( -4.442 -2.596 0.000) 5.145 2.118 ( -5.718 0.037 0.000) 5.718 2.143 ( -0.289 -1.499 0.000) 1.526 2.281 ( 2.895 -1.229 0.000) 3.145 2.298 ( -4.191 0.250 0.000) 4.199 2.481 ( -0.621 -1.388 0.000) 1.520 2.495 ( -3.504 -0.126 0.000) 3.506 2.549 ( 1.438 -3.351 0.000) 3.646 2.649 ( -3.199 -1.378 0.000) 3.483 2.707 ( 1.481 -1.966 0.000) 2.461 2.802 ( -1.462 -6.279 0.000) 6.447 2.902 ( -1.089 -3.597 0.000) 3.758 2.915 ( -0.415 -3.457 0.000) 3.481 3.188 ( 1.739 6.523 0.000) 6.750 3.193 ( 2.654 6.445 0.000) 6.970 3.302 ( -1.874 4.846 0.000) 5.196 3.354 ( -0.025 4.996 0.000) 4.997 3.403 ( 0.502 4.845 0.000) 4.871 3.456 ( 2.083 4.379 0.000) 4.850 3.563 ( -1.849 1.991 0.000) 2.717 3.657 ( -0.355 -0.819 0.000) 0.893 3.668 ( -3.891 5.320 0.000) 6.591 3.715 ( -3.953 0.709 0.000) 4.016 3.780 ( -4.656 -1.948 0.000) 5.047 3.923 ( -3.337 -0.352 0.000) 3.355 4.185 ( 1.257 -3.483 0.000) 3.703 4.189 ( 1.708 -1.415 0.000) 2.218 4.298 ( 3.429 -4.724 0.000) 5.837 4.300 ( 1.723 2.370 0.000) 2.930 4.344 ( 1.345 -0.561 0.000) 1.457 4.458 ( 4.721 -0.355 0.000) 4.735 4.465 ( -0.038 -2.985 0.000) 2.985 4.602 ( 4.512 -8.016 0.000) 9.199 5.284 ( 3.423 -2.544 0.000) 4.265 5.426 ( 3.685 -1.279 0.000) 3.901 5.455 ( -0.917 3.391 0.000) 3.512 5.506 ( 0.146 3.073 0.000) 3.076 5.544 ( -0.300 5.819 0.000) 5.826 5.551 ( -0.418 -0.296 0.000) 0.512 5.791 ( -12.286 9.686 0.000) 15.645 5.881 ( -7.606 -2.784 0.000) 8.100 6.202 ( 3.529 0.622 0.000) 3.583 6.285 ( 0.719 -0.598 0.000) 0.936 6.341 ( 1.853 -0.366 0.000) 1.889 6.341 ( 0.831 0.992 0.000) 1.294 ======================= Grid point 7 (6/36) ======================= q-point: ( 0.40 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 11.005 3.279 0.000) 11.483 0.674 ( 14.148 0.093 0.000) 14.148 0.894 ( -6.096 -0.491 0.000) 6.116 0.913 ( -1.357 7.266 0.000) 7.391 0.971 ( 3.699 3.645 0.000) 5.193 1.008 ( 5.399 -2.796 0.000) 6.081 1.128 ( -4.383 3.136 0.000) 5.389 1.135 ( -2.985 1.813 0.000) 3.492 1.163 ( 2.256 6.923 0.000) 7.281 1.178 ( -1.429 -4.427 0.000) 4.652 1.190 ( 1.827 5.729 0.000) 6.013 1.244 ( -2.033 -0.061 0.000) 2.034 1.354 ( 3.769 7.664 0.000) 8.541 1.441 ( -2.259 3.316 0.000) 4.012 1.472 ( 4.072 2.245 0.000) 4.650 1.551 ( -1.412 5.435 0.000) 5.616 1.586 ( 6.631 4.697 0.000) 8.126 1.646 ( 5.646 -2.519 0.000) 6.183 1.668 ( 3.605 1.224 0.000) 3.807 1.690 ( -3.562 0.799 0.000) 3.650 1.723 ( 5.183 4.706 0.000) 7.000 1.745 ( -4.036 -0.131 0.000) 4.038 1.775 ( 0.567 3.686 0.000) 3.729 1.801 ( 0.121 3.010 0.000) 3.013 1.803 ( -8.876 -3.564 0.000) 9.565 1.909 ( -8.353 0.103 0.000) 8.353 2.039 ( 3.717 4.305 0.000) 5.688 2.068 ( -2.200 2.077 0.000) 3.025 2.125 ( 3.842 5.017 0.000) 6.319 2.166 ( 7.539 1.996 0.000) 7.798 2.225 ( -2.845 1.790 0.000) 3.362 2.325 ( 1.920 -1.201 0.000) 2.264 2.350 ( -8.084 3.041 0.000) 8.637 2.423 ( -6.085 1.526 0.000) 6.273 2.567 ( -0.253 -3.278 0.000) 3.288 2.568 ( -1.652 -0.557 0.000) 1.743 2.749 ( 2.041 -1.907 0.000) 2.794 2.775 ( -0.362 -2.491 0.000) 2.517 2.874 ( -0.858 -2.985 0.000) 3.106 2.892 ( -1.762 -2.789 0.000) 3.299 3.231 ( 1.718 4.537 0.000) 4.852 3.264 ( -1.513 4.356 0.000) 4.612 3.273 ( 3.937 5.337 0.000) 6.632 3.338 ( -1.739 5.417 0.000) 5.689 3.443 ( 2.943 5.159 0.000) 5.940 3.509 ( -2.089 3.399 0.000) 3.990 3.509 ( 2.113 4.588 0.000) 5.051 3.584 ( -3.818 6.025 0.000) 7.132 3.606 ( -1.850 -0.501 0.000) 1.917 3.626 ( -3.291 0.459 0.000) 3.323 3.773 ( 2.356 -2.572 0.000) 3.488 3.841 ( -3.664 -1.546 0.000) 3.977 4.207 ( 0.484 -2.240 0.000) 2.292 4.208 ( 0.354 -1.415 0.000) 1.458 4.343 ( 1.605 -0.718 0.000) 1.759 4.355 ( 0.729 -2.205 0.000) 2.322 4.391 ( 3.121 -4.044 0.000) 5.109 4.447 ( -1.721 -4.473 0.000) 4.793 4.566 ( 4.396 -2.334 0.000) 4.977 4.631 ( -1.239 -5.366 0.000) 5.508 5.359 ( 3.189 -2.283 0.000) 3.922 5.420 ( -2.276 0.153 0.000) 2.282 5.513 ( 0.556 3.942 0.000) 3.981 5.518 ( 1.980 2.429 0.000) 3.134 5.545 ( 2.146 2.610 0.000) 3.379 5.553 ( 0.668 2.881 0.000) 2.957 5.628 ( -2.887 4.028 0.000) 4.956 5.712 ( -7.343 -2.952 0.000) 7.914 6.265 ( 2.122 0.479 0.000) 2.176 6.291 ( -0.301 0.029 0.000) 0.303 6.353 ( 0.187 0.967 0.000) 0.985 6.354 ( 0.047 0.884 0.000) 0.885 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 0.000 13.583 0.000) 13.583 0.695 ( 0.000 15.435 0.000) 15.435 0.882 ( 0.000 4.458 0.000) 4.458 0.890 ( 0.000 5.993 0.000) 5.993 0.967 ( 0.000 11.143 0.000) 11.143 1.132 ( 0.000 13.839 0.000) 13.839 1.133 ( 0.000 8.230 0.000) 8.230 1.225 ( 0.000 1.201 0.000) 1.201 1.247 ( 0.000 3.077 0.000) 3.077 1.277 ( 0.000 3.802 0.000) 3.802 1.365 ( 0.000 2.175 0.000) 2.175 1.377 ( 0.000 2.393 0.000) 2.393 1.446 ( 0.000 1.668 0.000) 1.668 1.513 ( 0.000 12.931 0.000) 12.931 1.520 ( 0.000 2.485 0.000) 2.485 1.546 ( 0.000 3.628 0.000) 3.628 1.591 ( 0.000 5.456 0.000) 5.456 1.666 ( 0.000 6.404 0.000) 6.404 1.676 ( 0.000 6.714 0.000) 6.714 1.731 ( 0.000 15.329 0.000) 15.329 1.793 ( 0.000 2.319 0.000) 2.319 1.814 ( 0.000 -2.325 0.000) 2.325 1.932 ( 0.000 2.782 0.000) 2.782 1.939 ( 0.000 9.852 0.000) 9.852 1.942 ( 0.000 0.920 0.000) 0.920 1.974 ( 0.000 0.856 0.000) 0.856 2.094 ( 0.000 -3.637 0.000) 3.637 2.099 ( 0.000 7.598 0.000) 7.598 2.139 ( 0.000 1.062 0.000) 1.062 2.179 ( 0.000 -2.432 0.000) 2.432 2.210 ( 0.000 0.537 0.000) 0.537 2.361 ( 0.000 -7.703 0.000) 7.703 2.379 ( 0.000 -0.078 0.000) 0.078 2.427 ( 0.000 -6.026 0.000) 6.026 2.452 ( 0.000 -2.145 0.000) 2.145 2.498 ( 0.000 -7.995 0.000) 7.995 2.690 ( 0.000 -3.716 0.000) 3.716 2.698 ( 0.000 1.170 0.000) 1.170 2.852 ( 0.000 -3.467 0.000) 3.467 2.885 ( 0.000 -0.936 0.000) 0.936 3.339 ( 0.000 8.186 0.000) 8.186 3.348 ( 0.000 8.379 0.000) 8.379 3.449 ( 0.000 5.924 0.000) 5.924 3.461 ( 0.000 5.607 0.000) 5.607 3.501 ( 0.000 3.001 0.000) 3.001 3.517 ( 0.000 5.031 0.000) 5.031 3.603 ( 0.000 0.057 0.000) 0.057 3.610 ( 0.000 -2.219 0.000) 2.219 3.671 ( 0.000 -3.706 0.000) 3.706 3.780 ( 0.000 -0.052 0.000) 0.052 3.826 ( 0.000 -3.079 0.000) 3.079 3.908 ( 0.000 -2.908 0.000) 2.908 4.097 ( 0.000 -2.563 0.000) 2.563 4.143 ( 0.000 -0.965 0.000) 0.965 4.155 ( 0.000 -5.033 0.000) 5.033 4.315 ( 0.000 -5.293 0.000) 5.293 4.378 ( 0.000 4.867 0.000) 4.867 4.421 ( 0.000 3.418 0.000) 3.418 4.438 ( 0.000 3.614 0.000) 3.614 4.546 ( 0.000 4.184 0.000) 4.184 5.220 ( 0.000 -0.825 0.000) 0.825 5.355 ( 0.000 -1.769 0.000) 1.769 5.517 ( 0.000 -1.948 0.000) 1.948 5.535 ( 0.000 1.782 0.000) 1.782 5.562 ( 0.000 1.322 0.000) 1.322 5.672 ( 0.000 4.843 0.000) 4.843 5.904 ( 0.000 -5.150 0.000) 5.150 6.053 ( 0.000 -3.629 0.000) 3.629 6.194 ( 0.000 4.350 0.000) 4.350 6.223 ( 0.000 2.194 0.000) 2.194 6.325 ( 0.000 2.459 0.000) 2.459 6.368 ( 0.000 2.716 0.000) 2.716 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.20 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( -1.559 15.305 0.000) 15.384 0.649 ( 4.474 11.748 0.000) 12.571 0.940 ( 5.078 7.313 0.000) 8.904 0.946 ( -1.440 7.032 0.000) 7.178 0.981 ( 6.972 2.121 0.000) 7.287 1.104 ( -2.233 7.271 0.000) 7.606 1.205 ( 3.259 7.423 0.000) 8.107 1.227 ( -5.807 0.884 0.000) 5.874 1.246 ( -0.984 1.231 0.000) 1.576 1.257 ( 2.161 6.313 0.000) 6.673 1.283 ( -3.147 3.075 0.000) 4.400 1.340 ( -2.317 3.393 0.000) 4.109 1.452 ( 0.541 0.690 0.000) 0.877 1.539 ( -0.607 3.831 0.000) 3.878 1.547 ( 1.909 5.841 0.000) 6.146 1.561 ( -1.772 6.732 0.000) 6.961 1.609 ( 5.099 7.306 0.000) 8.910 1.666 ( 3.705 10.463 0.000) 11.099 1.686 ( 0.855 5.990 0.000) 6.051 1.763 ( -1.907 0.982 0.000) 2.145 1.787 ( -2.795 -2.453 0.000) 3.719 1.799 ( 2.391 8.631 0.000) 8.956 1.865 ( -3.006 3.047 0.000) 4.280 1.906 ( -3.777 3.326 0.000) 5.033 1.949 ( -2.863 2.139 0.000) 3.574 2.007 ( 2.434 1.835 0.000) 3.048 2.029 ( -4.959 -2.607 0.000) 5.603 2.118 ( 3.242 5.034 0.000) 5.988 2.119 ( -1.612 0.732 0.000) 1.770 2.177 ( 5.556 9.527 0.000) 11.028 2.253 ( -4.915 -4.111 0.000) 6.408 2.263 ( 2.526 0.214 0.000) 2.535 2.437 ( -0.398 -3.276 0.000) 3.300 2.458 ( 2.118 -5.254 0.000) 5.664 2.487 ( 3.178 -1.644 0.000) 3.578 2.584 ( 4.336 -3.206 0.000) 5.393 2.702 ( 0.946 -3.186 0.000) 3.324 2.711 ( 0.568 1.347 0.000) 1.462 2.834 ( -1.235 -3.181 0.000) 3.413 2.869 ( -1.360 -0.781 0.000) 1.568 3.338 ( -0.199 7.412 0.000) 7.415 3.344 ( 0.717 7.497 0.000) 7.531 3.414 ( -2.179 5.595 0.000) 6.004 3.470 ( 0.303 5.751 0.000) 5.759 3.507 ( 1.381 4.397 0.000) 4.608 3.545 ( 1.864 3.830 0.000) 4.259 3.579 ( -1.934 -0.357 0.000) 1.967 3.628 ( 1.263 -2.086 0.000) 2.438 3.681 ( 0.048 -1.988 0.000) 1.989 3.737 ( -5.737 -1.565 0.000) 5.946 3.755 ( -2.041 1.849 0.000) 2.754 3.900 ( -1.944 -1.870 0.000) 2.697 4.116 ( -1.230 -2.704 0.000) 2.970 4.132 ( 1.245 -3.976 0.000) 4.166 4.179 ( 2.427 -6.171 0.000) 6.631 4.300 ( -1.151 -7.124 0.000) 7.216 4.379 ( 0.231 4.346 0.000) 4.352 4.413 ( -0.638 3.583 0.000) 3.639 4.482 ( 3.447 3.037 0.000) 4.594 4.570 ( 1.613 2.539 0.000) 3.008 5.250 ( 2.583 -1.189 0.000) 2.843 5.391 ( 3.232 -2.069 0.000) 3.837 5.479 ( -2.757 -0.976 0.000) 2.924 5.554 ( 1.246 1.199 0.000) 1.730 5.570 ( 0.773 1.156 0.000) 1.391 5.659 ( -1.127 4.317 0.000) 4.462 5.810 ( -7.066 -3.841 0.000) 8.042 5.886 ( -9.913 1.043 0.000) 9.968 6.238 ( 2.897 3.179 0.000) 4.301 6.281 ( 1.977 0.846 0.000) 2.150 6.358 ( 2.146 1.911 0.000) 2.873 6.378 ( 0.704 2.572 0.000) 2.667 ======================= Grid point 12 (9/36) ======================= q-point: ( 0.40 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 8.571 5.628 0.000) 10.254 0.786 ( 7.204 7.094 0.000) 10.110 0.974 ( -4.703 7.448 0.000) 8.809 0.980 ( 1.939 0.734 0.000) 2.074 0.984 ( -11.123 0.476 0.000) 11.134 1.074 ( 3.068 5.741 0.000) 6.510 1.133 ( 0.141 1.943 0.000) 1.948 1.169 ( 2.964 1.210 0.000) 3.201 1.221 ( -4.797 5.279 0.000) 7.133 1.271 ( -0.482 3.676 0.000) 3.707 1.302 ( 1.198 4.522 0.000) 4.678 1.322 ( -1.429 5.541 0.000) 5.723 1.478 ( 3.883 4.441 0.000) 5.899 1.529 ( -0.328 4.990 0.000) 5.000 1.571 ( 2.007 6.770 0.000) 7.061 1.606 ( 4.106 1.085 0.000) 4.247 1.647 ( -4.482 3.011 0.000) 5.400 1.708 ( 3.115 2.390 0.000) 3.926 1.710 ( -4.244 -2.288 0.000) 4.821 1.734 ( -0.370 2.869 0.000) 2.892 1.764 ( 3.374 10.341 0.000) 10.878 1.816 ( -1.898 5.812 0.000) 6.114 1.818 ( -0.066 0.437 0.000) 0.442 1.862 ( 1.630 6.592 0.000) 6.790 1.875 ( -4.489 1.224 0.000) 4.653 1.911 ( -2.648 3.533 0.000) 4.415 2.019 ( 0.067 -4.621 0.000) 4.621 2.069 ( -4.400 -1.664 0.000) 4.704 2.220 ( 2.331 -0.433 0.000) 2.371 2.263 ( 2.743 6.839 0.000) 7.368 2.286 ( 5.633 4.723 0.000) 7.352 2.347 ( 6.727 5.710 0.000) 8.824 2.423 ( -1.300 -1.974 0.000) 2.364 2.460 ( -5.549 5.360 0.000) 7.715 2.506 ( 3.116 -1.051 0.000) 3.288 2.606 ( -3.544 3.575 0.000) 5.033 2.716 ( 0.800 -0.778 0.000) 1.116 2.725 ( 0.643 -2.143 0.000) 2.237 2.816 ( 0.041 -2.535 0.000) 2.536 2.838 ( -1.384 -1.975 0.000) 2.411 3.344 ( 0.806 5.967 0.000) 6.021 3.371 ( -1.626 5.502 0.000) 5.738 3.393 ( 3.385 5.552 0.000) 6.502 3.459 ( -1.878 5.439 0.000) 5.754 3.546 ( -0.218 0.470 0.000) 0.518 3.564 ( 2.077 5.974 0.000) 6.325 3.582 ( 0.606 0.250 0.000) 0.656 3.623 ( 1.115 3.606 0.000) 3.775 3.651 ( -2.836 1.731 0.000) 3.322 3.692 ( -3.510 3.372 0.000) 4.867 3.701 ( 2.906 -3.842 0.000) 4.817 3.804 ( -5.753 -1.125 0.000) 5.862 4.120 ( 1.067 -5.815 0.000) 5.912 4.139 ( -0.390 -5.356 0.000) 5.371 4.235 ( 2.176 -8.361 0.000) 8.639 4.272 ( -1.368 -9.292 0.000) 9.392 4.387 ( 0.423 3.857 0.000) 3.880 4.398 ( -0.632 3.780 0.000) 3.832 4.558 ( 2.857 1.818 0.000) 3.386 4.591 ( -0.081 1.390 0.000) 1.392 5.322 ( 3.738 -1.443 0.000) 4.007 5.406 ( -3.730 -1.183 0.000) 3.913 5.492 ( 5.881 -2.801 0.000) 6.514 5.592 ( 1.506 2.251 0.000) 2.708 5.600 ( 2.713 0.517 0.000) 2.762 5.627 ( -1.600 3.311 0.000) 3.678 5.644 ( -7.378 -2.348 0.000) 7.743 5.702 ( -6.478 2.170 0.000) 6.832 6.291 ( 1.688 2.347 0.000) 2.892 6.306 ( 0.356 1.653 0.000) 1.691 6.386 ( 0.466 2.182 0.000) 2.232 6.388 ( 0.143 2.414 0.000) 2.418 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 0.000 10.573 0.000) 10.573 0.985 ( 0.000 12.637 0.000) 12.637 1.015 ( 0.000 7.907 0.000) 7.907 1.025 ( 0.000 6.867 0.000) 6.867 1.112 ( 0.000 4.177 0.000) 4.177 1.263 ( 0.000 2.056 0.000) 2.056 1.269 ( 0.000 4.769 0.000) 4.769 1.296 ( 0.000 4.325 0.000) 4.325 1.323 ( 0.000 0.944 0.000) 0.944 1.377 ( 0.000 -0.771 0.000) 0.771 1.386 ( 0.000 8.689 0.000) 8.689 1.416 ( 0.000 1.372 0.000) 1.372 1.506 ( 0.000 3.560 0.000) 3.560 1.594 ( 0.000 5.373 0.000) 5.373 1.610 ( 0.000 2.374 0.000) 2.374 1.722 ( 0.000 -2.644 0.000) 2.644 1.739 ( 0.000 7.373 0.000) 7.373 1.762 ( 0.000 0.216 0.000) 0.216 1.785 ( 0.000 -2.097 0.000) 2.097 1.829 ( 0.000 8.582 0.000) 8.582 1.835 ( 0.000 14.075 0.000) 14.075 1.869 ( 0.000 0.258 0.000) 0.258 1.951 ( 0.000 -1.835 0.000) 1.835 2.020 ( 0.000 1.375 0.000) 1.375 2.030 ( 0.000 0.703 0.000) 0.703 2.075 ( 0.000 2.566 0.000) 2.566 2.079 ( 0.000 2.365 0.000) 2.365 2.166 ( 0.000 3.889 0.000) 3.889 2.209 ( 0.000 8.165 0.000) 8.165 2.213 ( 0.000 -6.315 0.000) 6.315 2.276 ( 0.000 0.030 0.000) 0.030 2.325 ( 0.000 3.956 0.000) 3.956 2.342 ( 0.000 14.482 0.000) 14.482 2.352 ( 0.000 -1.987 0.000) 1.987 2.378 ( 0.000 -3.511 0.000) 3.511 2.399 ( 0.000 -3.173 0.000) 3.173 2.649 ( 0.000 -0.490 0.000) 0.490 2.724 ( 0.000 1.157 0.000) 1.157 2.784 ( 0.000 -3.031 0.000) 3.031 2.872 ( 0.000 -0.686 0.000) 0.686 3.480 ( 0.000 4.980 0.000) 4.980 3.492 ( 0.000 4.057 0.000) 4.057 3.532 ( 0.000 1.605 0.000) 1.605 3.558 ( 0.000 4.285 0.000) 4.285 3.561 ( 0.000 2.523 0.000) 2.523 3.566 ( 0.000 -1.310 0.000) 1.310 3.586 ( 0.000 -0.425 0.000) 0.425 3.588 ( 0.000 -4.009 0.000) 4.009 3.616 ( 0.000 4.304 0.000) 4.304 3.773 ( 0.000 -0.149 0.000) 0.149 3.776 ( 0.000 -1.348 0.000) 1.348 3.846 ( 0.000 -2.887 0.000) 2.887 4.048 ( 0.000 -1.983 0.000) 1.983 4.066 ( 0.000 -3.359 0.000) 3.359 4.127 ( 0.000 -1.326 0.000) 1.326 4.161 ( 0.000 -8.052 0.000) 8.052 4.514 ( 0.000 7.829 0.000) 7.829 4.545 ( 0.000 6.999 0.000) 6.999 4.548 ( 0.000 6.810 0.000) 6.810 4.626 ( 0.000 3.910 0.000) 3.910 5.205 ( 0.000 -0.580 0.000) 0.580 5.314 ( 0.000 -2.161 0.000) 2.161 5.478 ( 0.000 -1.616 0.000) 1.616 5.536 ( 0.000 -1.343 0.000) 1.343 5.558 ( 0.000 -1.531 0.000) 1.531 5.726 ( 0.000 0.570 0.000) 0.570 5.791 ( 0.000 -5.774 0.000) 5.774 5.961 ( 0.000 -5.084 0.000) 5.084 6.301 ( 0.000 4.958 0.000) 4.958 6.306 ( 0.000 6.094 0.000) 6.094 6.385 ( 0.000 3.190 0.000) 3.190 6.432 ( 0.000 3.200 0.000) 3.200 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.20 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 2.315 10.788 0.000) 11.034 0.938 ( -3.407 12.204 0.000) 12.670 1.009 ( 2.010 2.147 0.000) 2.941 1.082 ( -2.205 6.165 0.000) 6.548 1.109 ( 4.561 7.749 0.000) 8.992 1.225 ( -2.926 5.573 0.000) 6.294 1.254 ( -3.878 1.697 0.000) 4.233 1.284 ( -3.374 1.719 0.000) 3.787 1.318 ( -0.314 1.534 0.000) 1.566 1.330 ( 0.325 2.094 0.000) 2.119 1.390 ( 0.310 6.444 0.000) 6.451 1.421 ( 0.568 5.137 0.000) 5.168 1.507 ( 1.686 5.250 0.000) 5.514 1.608 ( 0.055 2.435 0.000) 2.435 1.656 ( 3.553 3.850 0.000) 5.239 1.688 ( -1.905 7.701 0.000) 7.933 1.708 ( -1.880 -3.751 0.000) 4.196 1.755 ( -0.716 1.337 0.000) 1.517 1.775 ( 0.052 0.430 0.000) 0.433 1.777 ( -3.063 7.426 0.000) 8.033 1.837 ( -1.206 1.593 0.000) 1.998 1.901 ( 1.573 5.059 0.000) 5.298 1.913 ( -0.569 0.611 0.000) 0.835 1.975 ( -3.097 -0.820 0.000) 3.204 1.984 ( -6.849 -1.634 0.000) 7.042 2.047 ( -2.258 6.828 0.000) 7.192 2.068 ( -0.161 6.381 0.000) 6.384 2.149 ( -4.054 -3.365 0.000) 5.269 2.186 ( 2.657 3.603 0.000) 4.476 2.268 ( 4.473 6.008 0.000) 7.490 2.322 ( 2.622 -2.614 0.000) 3.702 2.342 ( 0.444 -4.630 0.000) 4.652 2.360 ( 3.416 9.267 0.000) 9.877 2.438 ( 7.303 11.393 0.000) 13.532 2.445 ( 4.190 -1.849 0.000) 4.580 2.525 ( 7.516 -3.434 0.000) 8.263 2.663 ( 1.166 -0.893 0.000) 1.468 2.735 ( 0.732 0.833 0.000) 1.109 2.773 ( -0.669 -2.691 0.000) 2.773 2.865 ( -0.851 -0.255 0.000) 0.889 3.463 ( -0.873 3.739 0.000) 3.840 3.484 ( -0.960 5.931 0.000) 6.008 3.507 ( -2.424 2.349 0.000) 3.376 3.548 ( 1.787 -0.065 0.000) 1.788 3.554 ( -2.211 -0.950 0.000) 2.407 3.571 ( 0.644 2.522 0.000) 2.603 3.580 ( 1.043 -1.150 0.000) 1.553 3.631 ( 1.416 4.141 0.000) 4.377 3.637 ( 1.778 -0.840 0.000) 1.967 3.734 ( -2.983 0.940 0.000) 3.128 3.781 ( 0.070 0.866 0.000) 0.869 3.854 ( 0.450 -2.308 0.000) 2.351 4.050 ( -0.738 -3.530 0.000) 3.606 4.067 ( 0.490 -4.306 0.000) 4.334 4.069 ( -4.585 -2.658 0.000) 5.300 4.123 ( -2.925 -8.327 0.000) 8.826 4.509 ( -0.150 7.677 0.000) 7.678 4.534 ( -0.728 6.875 0.000) 6.914 4.580 ( 2.316 6.123 0.000) 6.546 4.642 ( 1.053 4.174 0.000) 4.305 5.231 ( 2.257 -0.731 0.000) 2.373 5.344 ( 2.719 -2.414 0.000) 3.636 5.451 ( -2.374 -1.279 0.000) 2.697 5.545 ( 0.589 -2.001 0.000) 2.086 5.566 ( 1.007 -1.331 0.000) 1.670 5.703 ( -1.936 0.160 0.000) 1.943 5.727 ( -5.061 -4.329 0.000) 6.660 5.865 ( -6.987 -2.668 0.000) 7.479 6.329 ( 1.657 5.232 0.000) 5.488 6.332 ( 1.879 3.928 0.000) 4.355 6.409 ( 1.682 2.765 0.000) 3.237 6.439 ( 0.469 3.023 0.000) 3.059 ======================= Grid point 17 (12/36) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( -0.206 9.104 0.000) 9.106 0.913 ( -0.605 5.578 0.000) 5.610 1.044 ( -0.070 4.881 0.000) 4.882 1.047 ( -0.550 5.631 0.000) 5.658 1.154 ( -2.841 9.079 0.000) 9.513 1.159 ( -2.850 4.278 0.000) 5.140 1.193 ( 2.396 2.337 0.000) 3.347 1.254 ( 4.495 7.025 0.000) 8.340 1.276 ( -3.158 -0.529 0.000) 3.202 1.356 ( -3.754 5.708 0.000) 6.831 1.401 ( 3.579 4.467 0.000) 5.724 1.440 ( 0.363 6.033 0.000) 6.044 1.565 ( 2.287 4.039 0.000) 4.642 1.600 ( -1.255 1.426 0.000) 1.900 1.647 ( -0.268 4.025 0.000) 4.033 1.668 ( -1.239 -0.209 0.000) 1.256 1.733 ( 1.003 6.121 0.000) 6.203 1.739 ( -0.396 3.923 0.000) 3.943 1.753 ( 1.281 1.612 0.000) 2.059 1.777 ( -0.388 1.965 0.000) 2.003 1.812 ( -0.228 0.065 0.000) 0.237 1.849 ( -4.326 -0.988 0.000) 4.437 1.905 ( 1.337 -3.723 0.000) 3.956 1.925 ( 1.148 2.845 0.000) 3.068 1.950 ( -0.654 5.365 0.000) 5.404 2.000 ( -5.489 -2.312 0.000) 5.956 2.018 ( 0.458 7.712 0.000) 7.726 2.060 ( -2.910 6.774 0.000) 7.373 2.265 ( 3.582 4.345 0.000) 5.631 2.318 ( -0.561 2.543 0.000) 2.604 2.354 ( 0.684 -2.531 0.000) 2.622 2.356 ( 0.416 -4.019 0.000) 4.040 2.472 ( 4.957 8.230 0.000) 9.607 2.516 ( 1.215 0.119 0.000) 1.221 2.603 ( 6.342 6.965 0.000) 9.420 2.642 ( 2.496 -0.322 0.000) 2.517 2.692 ( 1.325 -0.811 0.000) 1.553 2.734 ( -1.480 1.479 0.000) 2.093 2.773 ( 1.155 -1.502 0.000) 1.895 2.824 ( -2.769 0.334 0.000) 2.789 3.456 ( 0.130 4.190 0.000) 4.192 3.468 ( -1.117 3.242 0.000) 3.428 3.472 ( 0.397 2.073 0.000) 2.110 3.503 ( -2.117 -0.451 0.000) 2.164 3.589 ( 0.806 2.849 0.000) 2.961 3.594 ( 1.021 1.751 0.000) 2.027 3.611 ( 2.157 -2.926 0.000) 3.635 3.645 ( -0.811 -0.963 0.000) 1.259 3.675 ( 1.773 4.350 0.000) 4.697 3.708 ( 3.057 3.000 0.000) 4.283 3.747 ( -3.482 2.470 0.000) 4.269 3.817 ( -4.691 1.456 0.000) 4.912 3.996 ( -0.473 -5.875 0.000) 5.894 4.020 ( -1.684 -5.352 0.000) 5.611 4.071 ( -0.220 -6.710 0.000) 6.713 4.073 ( -0.981 -8.847 0.000) 8.901 4.510 ( 0.268 7.427 0.000) 7.432 4.519 ( -0.557 7.133 0.000) 7.155 4.631 ( 1.968 4.854 0.000) 5.238 4.655 ( -0.157 4.260 0.000) 4.263 5.298 ( 3.676 -0.925 0.000) 3.791 5.382 ( -3.737 -1.024 0.000) 3.875 5.429 ( 4.857 -3.181 0.000) 5.806 5.534 ( -3.215 -4.061 0.000) 5.179 5.608 ( 2.560 -1.158 0.000) 2.809 5.634 ( -0.772 -0.691 0.000) 1.036 5.652 ( -2.330 -0.642 0.000) 2.417 5.715 ( -5.964 -0.780 0.000) 6.014 6.361 ( 0.963 4.175 0.000) 4.285 6.363 ( 0.780 3.728 0.000) 3.809 6.437 ( 0.754 2.607 0.000) 2.714 6.445 ( -0.012 2.795 0.000) 2.795 ======================= Grid point 20 (13/36) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 0.000 7.690 0.000) 7.690 1.158 ( 0.000 5.567 0.000) 5.567 1.165 ( 0.000 5.741 0.000) 5.741 1.178 ( 0.000 2.825 0.000) 2.825 1.207 ( 0.000 8.779 0.000) 8.779 1.273 ( 0.000 -1.740 0.000) 1.740 1.322 ( 0.000 0.228 0.000) 0.228 1.336 ( 0.000 0.891 0.000) 0.891 1.362 ( 0.000 0.300 0.000) 0.300 1.369 ( 0.000 2.801 0.000) 2.801 1.457 ( 0.000 3.600 0.000) 3.600 1.530 ( 0.000 4.154 0.000) 4.154 1.584 ( 0.000 4.607 0.000) 4.607 1.627 ( 0.000 -1.025 0.000) 1.025 1.638 ( 0.000 -3.966 0.000) 3.966 1.723 ( 0.000 6.096 0.000) 6.096 1.751 ( 0.000 -0.378 0.000) 0.378 1.791 ( 0.000 1.610 0.000) 1.610 1.804 ( 0.000 -1.337 0.000) 1.337 1.885 ( 0.000 1.394 0.000) 1.394 1.930 ( 0.000 0.448 0.000) 0.448 1.983 ( 0.000 3.925 0.000) 3.925 1.999 ( 0.000 -1.078 0.000) 1.078 2.020 ( 0.000 2.898 0.000) 2.898 2.055 ( 0.000 -0.765 0.000) 0.765 2.069 ( 0.000 4.745 0.000) 4.745 2.083 ( 0.000 -5.402 0.000) 5.402 2.095 ( 0.000 -1.095 0.000) 1.095 2.246 ( 0.000 1.703 0.000) 1.703 2.303 ( 0.000 3.277 0.000) 3.277 2.304 ( 0.000 -3.918 0.000) 3.918 2.323 ( 0.000 -1.410 0.000) 1.410 2.328 ( 0.000 3.143 0.000) 3.143 2.356 ( 0.000 1.851 0.000) 1.851 2.571 ( 0.000 12.795 0.000) 12.795 2.603 ( 0.000 4.768 0.000) 4.768 2.709 ( 0.000 10.095 0.000) 10.095 2.738 ( 0.000 -0.444 0.000) 0.444 2.745 ( 0.000 1.036 0.000) 1.036 2.851 ( 0.000 -1.412 0.000) 1.412 3.490 ( 0.000 -0.971 0.000) 0.971 3.498 ( 0.000 -3.985 0.000) 3.985 3.506 ( 0.000 -0.768 0.000) 0.768 3.512 ( 0.000 -3.590 0.000) 3.590 3.597 ( 0.000 2.890 0.000) 2.890 3.612 ( 0.000 3.522 0.000) 3.522 3.636 ( 0.000 2.861 0.000) 2.861 3.646 ( 0.000 3.091 0.000) 3.091 3.692 ( 0.000 2.965 0.000) 2.965 3.763 ( 0.000 -0.331 0.000) 0.331 3.779 ( 0.000 0.565 0.000) 0.565 3.799 ( 0.000 -1.613 0.000) 1.613 3.999 ( 0.000 -7.449 0.000) 7.449 4.019 ( 0.000 -0.845 0.000) 0.845 4.020 ( 0.000 -1.265 0.000) 1.265 4.067 ( 0.000 -4.606 0.000) 4.606 4.676 ( 0.000 7.339 0.000) 7.339 4.686 ( 0.000 6.324 0.000) 6.324 4.695 ( 0.000 6.841 0.000) 6.841 4.713 ( 0.000 4.383 0.000) 4.383 5.199 ( 0.000 -0.004 0.000) 0.004 5.269 ( 0.000 -2.087 0.000) 2.087 5.456 ( 0.000 -0.546 0.000) 0.546 5.497 ( 0.000 -2.186 0.000) 2.186 5.516 ( 0.000 -2.031 0.000) 2.031 5.671 ( 0.000 -5.746 0.000) 5.746 5.716 ( 0.000 -0.885 0.000) 0.885 5.853 ( 0.000 -5.241 0.000) 5.241 6.402 ( 0.000 4.382 0.000) 4.382 6.422 ( 0.000 4.781 0.000) 4.781 6.446 ( 0.000 2.495 0.000) 2.495 6.489 ( 0.000 2.135 0.000) 2.135 ======================= Grid point 21 (14/36) ======================= q-point: ( 0.20 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 2.624 5.476 0.000) 6.072 1.084 ( -2.554 7.045 0.000) 7.494 1.111 ( -3.597 5.135 0.000) 6.269 1.224 ( 0.873 3.171 0.000) 3.289 1.229 ( -0.827 7.506 0.000) 7.551 1.274 ( 0.211 0.220 0.000) 0.305 1.300 ( -1.394 0.343 0.000) 1.436 1.340 ( 1.298 3.891 0.000) 4.102 1.343 ( -1.326 3.133 0.000) 3.402 1.370 ( 1.595 1.559 0.000) 2.231 1.478 ( 0.528 2.365 0.000) 2.423 1.535 ( 0.900 4.825 0.000) 4.908 1.622 ( -0.169 -1.432 0.000) 1.442 1.638 ( 3.433 6.196 0.000) 7.084 1.643 ( 0.176 -2.558 0.000) 2.564 1.726 ( -0.147 1.813 0.000) 1.819 1.771 ( 1.008 1.004 0.000) 1.423 1.773 ( -1.667 -0.459 0.000) 1.729 1.801 ( 1.367 1.439 0.000) 1.985 1.837 ( -4.091 1.898 0.000) 4.510 1.907 ( -1.650 -0.125 0.000) 1.655 1.913 ( -5.488 4.144 0.000) 6.877 1.967 ( -2.952 -0.073 0.000) 2.953 1.976 ( -2.221 6.904 0.000) 7.252 2.022 ( 0.207 1.548 0.000) 1.562 2.078 ( 1.227 -2.066 0.000) 2.403 2.112 ( -0.846 -1.136 0.000) 1.416 2.134 ( 2.070 0.178 0.000) 2.078 2.244 ( -0.108 0.245 0.000) 0.268 2.275 ( 0.173 -0.851 0.000) 0.869 2.310 ( 0.458 3.961 0.000) 3.987 2.381 ( 3.106 3.617 0.000) 4.768 2.396 ( 6.391 -4.586 0.000) 7.866 2.455 ( 5.718 -1.047 0.000) 5.813 2.603 ( 1.976 11.178 0.000) 11.351 2.640 ( 2.888 2.423 0.000) 3.770 2.688 ( -1.177 5.386 0.000) 5.513 2.735 ( -0.180 0.801 0.000) 0.821 2.748 ( 0.091 0.540 0.000) 0.547 2.846 ( -0.503 -1.568 0.000) 1.646 3.486 ( -0.219 -0.108 0.000) 0.244 3.493 ( -0.422 -1.985 0.000) 2.030 3.509 ( -0.296 -2.560 0.000) 2.577 3.517 ( 0.595 -1.425 0.000) 1.544 3.583 ( -0.681 3.663 0.000) 3.726 3.620 ( 0.538 2.796 0.000) 2.847 3.622 ( -0.355 2.646 0.000) 2.670 3.670 ( 0.923 2.215 0.000) 2.400 3.703 ( 1.110 2.696 0.000) 2.916 3.752 ( -0.785 0.566 0.000) 0.968 3.794 ( 0.993 0.417 0.000) 1.077 3.815 ( 1.622 -1.276 0.000) 2.064 3.950 ( -4.022 -6.811 0.000) 7.910 3.997 ( -1.939 -1.486 0.000) 2.443 4.009 ( -1.045 -1.628 0.000) 1.934 4.015 ( -4.251 -4.263 0.000) 6.021 4.670 ( -0.259 7.443 0.000) 7.447 4.675 ( -0.496 6.464 0.000) 6.483 4.712 ( 1.195 6.148 0.000) 6.263 4.733 ( 1.116 4.321 0.000) 4.463 5.222 ( 2.081 -0.087 0.000) 2.083 5.295 ( 2.310 -2.272 0.000) 3.241 5.434 ( -2.134 -0.334 0.000) 2.160 5.492 ( -0.418 -2.694 0.000) 2.726 5.529 ( 1.263 -1.995 0.000) 2.361 5.632 ( -2.936 -4.720 0.000) 5.558 5.687 ( -2.486 -1.151 0.000) 2.739 5.791 ( -4.853 -4.095 0.000) 6.350 6.419 ( 1.196 3.912 0.000) 4.090 6.432 ( 0.731 4.349 0.000) 4.410 6.462 ( 1.183 2.176 0.000) 2.477 6.492 ( 0.239 2.007 0.000) 2.021 ======================= Grid point 22 (15/36) ======================= q-point: ( 0.40 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( -0.969 6.386 0.000) 6.459 1.047 ( -1.844 6.277 0.000) 6.542 1.142 ( 2.228 4.322 0.000) 4.863 1.186 ( -2.209 6.033 0.000) 6.424 1.227 ( 0.794 2.998 0.000) 3.101 1.260 ( -1.947 0.779 0.000) 2.097 1.295 ( 1.380 6.281 0.000) 6.431 1.323 ( -0.959 6.499 0.000) 6.570 1.387 ( 3.372 4.807 0.000) 5.872 1.452 ( 4.858 0.270 0.000) 4.865 1.461 ( -2.193 3.789 0.000) 4.378 1.542 ( -1.829 2.049 0.000) 2.746 1.617 ( -0.145 0.585 0.000) 0.603 1.646 ( -3.057 4.033 0.000) 5.061 1.650 ( 0.646 -1.706 0.000) 1.825 1.678 ( -2.280 -1.575 0.000) 2.771 1.773 ( 0.142 1.290 0.000) 1.298 1.776 ( -0.126 1.435 0.000) 1.441 1.792 ( 1.532 0.527 0.000) 1.620 1.834 ( -0.885 -0.458 0.000) 0.996 1.853 ( 0.675 6.301 0.000) 6.337 1.870 ( -0.046 4.775 0.000) 4.775 1.945 ( -0.792 4.633 0.000) 4.701 1.949 ( -0.307 0.815 0.000) 0.871 2.000 ( -2.021 3.183 0.000) 3.770 2.017 ( -1.103 2.352 0.000) 2.597 2.152 ( 0.569 4.362 0.000) 4.399 2.169 ( 0.742 2.155 0.000) 2.279 2.244 ( -0.958 -4.624 0.000) 4.723 2.246 ( -0.076 -4.407 0.000) 4.408 2.381 ( 3.861 4.578 0.000) 5.989 2.422 ( 0.332 4.080 0.000) 4.093 2.505 ( 3.704 -0.807 0.000) 3.791 2.584 ( -3.301 2.739 0.000) 4.289 2.595 ( 5.859 -4.218 0.000) 7.219 2.673 ( -1.155 0.549 0.000) 1.278 2.709 ( 2.294 0.901 0.000) 2.465 2.742 ( -0.737 -0.322 0.000) 0.805 2.761 ( 2.932 0.102 0.000) 2.934 2.821 ( -1.976 -1.077 0.000) 2.250 3.483 ( 0.023 0.556 0.000) 0.556 3.486 ( -0.169 0.117 0.000) 0.206 3.501 ( -0.142 -0.148 0.000) 0.205 3.512 ( -0.910 0.352 0.000) 0.976 3.595 ( 1.562 1.735 0.000) 2.334 3.618 ( -0.349 1.679 0.000) 1.715 3.639 ( 1.380 1.987 0.000) 2.419 3.671 ( -0.884 1.606 0.000) 1.834 3.740 ( 0.648 1.897 0.000) 2.004 3.754 ( 3.115 1.317 0.000) 3.382 3.784 ( -2.919 0.884 0.000) 3.050 3.835 ( -2.010 0.084 0.000) 2.012 3.889 ( 0.572 -3.930 0.000) 3.971 3.938 ( -0.470 -4.481 0.000) 4.506 3.942 ( -2.930 -2.134 0.000) 3.625 3.973 ( -2.125 -3.013 0.000) 3.687 4.667 ( -0.017 7.292 0.000) 7.292 4.669 ( -0.161 6.926 0.000) 6.928 4.738 ( 0.961 5.014 0.000) 5.106 4.748 ( 0.127 4.316 0.000) 4.318 5.285 ( 3.541 -0.266 0.000) 3.551 5.366 ( 4.029 -2.818 0.000) 4.917 5.367 ( -3.673 -0.353 0.000) 3.690 5.456 ( -3.433 -3.395 0.000) 4.828 5.569 ( 2.138 -2.180 0.000) 3.054 5.598 ( 1.266 -2.426 0.000) 2.736 5.623 ( -2.936 -1.703 0.000) 3.394 5.677 ( -4.968 -2.655 0.000) 5.633 6.442 ( 0.727 3.506 0.000) 3.581 6.446 ( 0.360 3.678 0.000) 3.695 6.485 ( 0.757 1.856 0.000) 2.005 6.494 ( -0.143 1.858 0.000) 1.864 ======================= Grid point 25 (16/36) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 0.000 2.414 0.000) 2.414 1.186 ( 0.000 -2.384 0.000) 2.384 1.235 ( 0.000 2.775 0.000) 2.775 1.259 ( 0.000 3.685 0.000) 3.685 1.276 ( 0.000 2.022 0.000) 2.022 1.289 ( 0.000 -2.200 0.000) 2.200 1.347 ( 0.000 4.273 0.000) 4.273 1.363 ( 0.000 1.168 0.000) 1.168 1.374 ( 0.000 0.141 0.000) 0.141 1.397 ( 0.000 -0.488 0.000) 0.488 1.553 ( 0.000 4.425 0.000) 4.425 1.579 ( 0.000 -1.464 0.000) 1.464 1.582 ( 0.000 1.491 0.000) 1.491 1.587 ( 0.000 -1.994 0.000) 1.994 1.667 ( 0.000 2.929 0.000) 2.929 1.730 ( 0.000 -3.567 0.000) 3.567 1.770 ( 0.000 1.859 0.000) 1.859 1.805 ( 0.000 -0.782 0.000) 0.782 1.825 ( 0.000 2.550 0.000) 2.550 1.902 ( 0.000 -5.631 0.000) 5.631 1.936 ( 0.000 4.121 0.000) 4.121 1.953 ( 0.000 1.193 0.000) 1.193 1.980 ( 0.000 -1.797 0.000) 1.797 2.009 ( 0.000 -2.064 0.000) 2.064 2.031 ( 0.000 1.511 0.000) 1.511 2.067 ( 0.000 -1.246 0.000) 1.246 2.160 ( 0.000 4.009 0.000) 4.009 2.169 ( 0.000 3.141 0.000) 3.141 2.223 ( 0.000 -2.986 0.000) 2.986 2.227 ( 0.000 -3.277 0.000) 3.277 2.299 ( 0.000 2.692 0.000) 2.692 2.344 ( 0.000 -1.243 0.000) 1.243 2.397 ( 0.000 1.481 0.000) 1.481 2.397 ( 0.000 1.901 0.000) 1.901 2.638 ( 0.000 1.003 0.000) 1.003 2.660 ( 0.000 -0.904 0.000) 0.904 2.772 ( 0.000 1.686 0.000) 1.686 2.813 ( 0.000 -2.125 0.000) 2.125 2.861 ( 0.000 7.462 0.000) 7.462 2.896 ( 0.000 4.589 0.000) 4.589 3.440 ( 0.000 -1.297 0.000) 1.297 3.450 ( 0.000 -2.035 0.000) 2.035 3.484 ( 0.000 0.352 0.000) 0.352 3.494 ( 0.000 -0.481 0.000) 0.481 3.642 ( 0.000 1.465 0.000) 1.465 3.654 ( 0.000 0.529 0.000) 0.529 3.683 ( 0.000 1.826 0.000) 1.826 3.696 ( 0.000 1.257 0.000) 1.257 3.737 ( 0.000 1.403 0.000) 1.403 3.755 ( 0.000 -0.526 0.000) 0.526 3.781 ( 0.000 -0.128 0.000) 0.128 3.789 ( 0.000 -0.094 0.000) 0.094 3.887 ( 0.000 -1.698 0.000) 1.698 3.951 ( 0.000 -5.887 0.000) 5.887 4.007 ( 0.000 -0.131 0.000) 0.131 4.009 ( 0.000 -0.245 0.000) 0.245 4.783 ( 0.000 2.667 0.000) 2.667 4.787 ( 0.000 2.156 0.000) 2.156 4.792 ( 0.000 3.445 0.000) 3.445 4.800 ( 0.000 2.730 0.000) 2.730 5.206 ( 0.000 0.794 0.000) 0.794 5.231 ( 0.000 -1.567 0.000) 1.567 5.449 ( 0.000 -0.236 0.000) 0.236 5.458 ( 0.000 -1.298 0.000) 1.298 5.502 ( 0.000 1.273 0.000) 1.273 5.564 ( 0.000 -4.419 0.000) 4.419 5.711 ( 0.000 0.788 0.000) 0.788 5.758 ( 0.000 -3.688 0.000) 3.688 6.468 ( 0.000 1.907 0.000) 1.907 6.480 ( 0.000 0.660 0.000) 0.660 6.494 ( 0.000 2.210 0.000) 2.210 6.514 ( 0.000 0.233 0.000) 0.233 ======================= Grid point 26 (17/36) ======================= q-point: ( 0.20 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 1.212 3.662 0.000) 3.858 1.193 ( -2.498 3.393 0.000) 4.213 1.198 ( 0.003 1.962 0.000) 1.962 1.254 ( -2.319 -2.419 0.000) 3.351 1.266 ( 2.334 1.489 0.000) 2.768 1.280 ( 0.649 0.448 0.000) 0.789 1.383 ( 1.215 5.042 0.000) 5.187 1.393 ( 1.902 0.916 0.000) 2.111 1.397 ( 2.196 0.858 0.000) 2.358 1.411 ( 0.246 2.441 0.000) 2.454 1.497 ( -1.461 0.611 0.000) 1.583 1.557 ( -3.170 -3.299 0.000) 4.575 1.578 ( 1.009 -1.502 0.000) 1.809 1.590 ( -0.015 -2.397 0.000) 2.397 1.717 ( 0.854 1.665 0.000) 1.871 1.730 ( 1.917 1.224 0.000) 2.274 1.798 ( 1.226 1.152 0.000) 1.682 1.812 ( 1.008 -0.260 0.000) 1.041 1.821 ( -0.442 3.191 0.000) 3.221 1.874 ( -3.191 0.614 0.000) 3.250 1.932 ( -0.487 2.113 0.000) 2.169 1.961 ( 1.556 0.600 0.000) 1.668 1.965 ( -0.236 -0.722 0.000) 0.760 2.008 ( 0.161 -1.837 0.000) 1.844 2.082 ( 4.161 2.439 0.000) 4.823 2.094 ( -3.990 3.103 0.000) 5.054 2.113 ( -0.551 1.656 0.000) 1.746 2.119 ( -2.269 0.151 0.000) 2.274 2.200 ( 0.096 -3.870 0.000) 3.871 2.252 ( 3.619 -6.608 0.000) 7.535 2.323 ( 0.936 5.201 0.000) 5.285 2.402 ( 3.123 -1.681 0.000) 3.547 2.414 ( 2.233 3.597 0.000) 4.233 2.457 ( 3.590 -0.470 0.000) 3.621 2.658 ( 1.563 0.876 0.000) 1.792 2.679 ( 1.464 -1.126 0.000) 1.847 2.766 ( -0.613 1.401 0.000) 1.529 2.790 ( -5.497 5.226 0.000) 7.585 2.805 ( -0.738 -2.227 0.000) 2.346 2.824 ( -5.836 2.053 0.000) 6.186 3.467 ( 1.884 -0.056 0.000) 1.885 3.478 ( 1.933 -0.773 0.000) 2.082 3.489 ( 0.445 0.486 0.000) 0.659 3.500 ( 0.487 -0.484 0.000) 0.687 3.638 ( -0.279 1.717 0.000) 1.739 3.654 ( 0.045 0.333 0.000) 0.336 3.671 ( -0.728 2.083 0.000) 2.206 3.698 ( -0.276 0.054 0.000) 0.281 3.742 ( 0.541 1.194 0.000) 1.311 3.755 ( 0.077 -0.221 0.000) 0.234 3.797 ( 1.564 0.021 0.000) 1.564 3.805 ( 1.520 -0.259 0.000) 1.542 3.854 ( -2.683 -0.970 0.000) 2.853 3.914 ( -3.006 -5.032 0.000) 5.861 3.984 ( -2.064 -0.057 0.000) 2.065 3.989 ( -1.798 -0.506 0.000) 1.868 4.780 ( 0.037 3.299 0.000) 3.299 4.790 ( -0.121 3.697 0.000) 3.699 4.799 ( 0.672 1.515 0.000) 1.657 4.805 ( 0.345 2.270 0.000) 2.296 5.228 ( 1.969 0.769 0.000) 2.114 5.254 ( 2.036 -1.670 0.000) 2.633 5.435 ( -1.918 0.280 0.000) 1.938 5.448 ( -0.942 -1.315 0.000) 1.618 5.504 ( 0.653 0.135 0.000) 0.666 5.544 ( -1.186 -3.529 0.000) 3.723 5.676 ( -2.939 0.476 0.000) 2.977 5.713 ( -3.624 -3.109 0.000) 4.775 6.479 ( 0.822 1.779 0.000) 1.960 6.491 ( 0.840 0.529 0.000) 0.993 6.498 ( 0.269 2.044 0.000) 2.061 6.516 ( 0.138 0.223 0.000) 0.262 ======================= Grid point 27 (18/36) ======================= q-point: ( 0.40 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( -0.881 4.142 0.000) 4.234 1.156 ( -0.941 4.650 0.000) 4.744 1.202 ( 0.102 0.756 0.000) 0.763 1.213 ( -1.193 -1.500 0.000) 1.917 1.299 ( 1.663 3.640 0.000) 4.002 1.345 ( -2.576 5.539 0.000) 6.109 1.367 ( 5.114 -1.700 0.000) 5.390 1.425 ( 1.107 2.073 0.000) 2.350 1.432 ( 0.544 3.749 0.000) 3.788 1.459 ( 2.592 -0.046 0.000) 2.592 1.471 ( -4.172 -5.733 0.000) 7.091 1.491 ( -0.485 -0.926 0.000) 1.045 1.611 ( 3.020 0.379 0.000) 3.044 1.635 ( 3.668 -0.849 0.000) 3.765 1.707 ( -2.549 2.551 0.000) 3.606 1.719 ( -4.275 1.900 0.000) 4.679 1.802 ( -0.531 1.548 0.000) 1.637 1.807 ( -0.189 1.193 0.000) 1.208 1.812 ( -0.366 0.645 0.000) 0.742 1.821 ( -0.421 -0.425 0.000) 0.598 1.953 ( 1.352 2.933 0.000) 3.230 1.973 ( -0.358 4.275 0.000) 4.290 1.977 ( 1.620 0.823 0.000) 1.817 2.023 ( -1.955 3.446 0.000) 3.962 2.035 ( 1.509 -1.096 0.000) 1.865 2.074 ( -1.614 2.777 0.000) 3.212 2.111 ( 1.080 -4.765 0.000) 4.886 2.143 ( -0.920 -3.648 0.000) 3.762 2.224 ( 4.201 4.943 0.000) 6.487 2.309 ( -2.424 7.692 0.000) 8.065 2.386 ( 5.760 -7.822 0.000) 9.714 2.442 ( 0.201 -3.296 0.000) 3.302 2.487 ( 4.769 2.802 0.000) 5.531 2.537 ( 4.040 -1.477 0.000) 4.302 2.621 ( -6.308 1.653 0.000) 6.521 2.662 ( -6.974 -1.952 0.000) 7.242 2.708 ( 1.684 0.983 0.000) 1.950 2.744 ( -1.356 0.925 0.000) 1.641 2.747 ( 1.394 -1.792 0.000) 2.270 2.782 ( -1.380 -2.360 0.000) 2.734 3.498 ( 0.723 1.057 0.000) 1.281 3.500 ( 0.367 0.910 0.000) 0.981 3.509 ( 0.716 0.342 0.000) 0.794 3.511 ( 0.398 -0.179 0.000) 0.437 3.638 ( 0.518 1.846 0.000) 1.918 3.655 ( -0.766 1.686 0.000) 1.852 3.660 ( 0.617 -0.088 0.000) 0.623 3.681 ( -1.117 -0.574 0.000) 1.256 3.761 ( 0.630 0.504 0.000) 0.806 3.766 ( 1.809 0.063 0.000) 1.810 3.792 ( -2.342 0.664 0.000) 2.434 3.820 ( -2.240 -1.501 0.000) 2.697 3.852 ( 2.977 -0.043 0.000) 2.978 3.871 ( 1.834 -1.989 0.000) 2.705 3.924 ( -3.229 0.034 0.000) 3.229 3.935 ( -2.987 -1.018 0.000) 3.156 4.784 ( 0.195 3.784 0.000) 3.789 4.787 ( -0.141 3.894 0.000) 3.897 4.810 ( 0.319 1.205 0.000) 1.247 4.812 ( 0.168 1.569 0.000) 1.578 5.289 ( 3.403 0.697 0.000) 3.474 5.316 ( 3.530 -1.955 0.000) 4.035 5.369 ( -3.664 0.647 0.000) 3.721 5.398 ( -3.529 -2.175 0.000) 4.146 5.537 ( 2.251 -0.593 0.000) 2.328 5.551 ( 2.093 -1.804 0.000) 2.763 5.601 ( -3.473 -0.129 0.000) 3.476 5.623 ( -4.118 -2.159 0.000) 4.650 6.496 ( 0.607 1.635 0.000) 1.744 6.502 ( 0.015 1.733 0.000) 1.733 6.508 ( 0.633 0.358 0.000) 0.727 6.517 ( -0.142 0.267 0.000) 0.303 ======================= Grid point 55 (19/36) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.289 ( 0.000 0.000 15.086) 15.086 0.289 ( 0.000 0.000 15.010) 15.010 0.535 ( 0.000 0.000 26.906) 26.906 0.558 ( 0.000 0.000 -12.688) 12.688 0.562 ( 0.000 0.000 -13.691) 13.691 0.986 ( 0.000 0.000 9.127) 9.127 1.004 ( 0.000 0.000 7.111) 7.111 1.008 ( 0.000 0.000 -21.333) 21.333 1.086 ( 0.000 0.000 -2.048) 2.048 1.142 ( 0.000 0.000 -7.177) 7.177 1.231 ( 0.000 0.000 2.441) 2.441 1.265 ( 0.000 0.000 3.058) 3.058 1.303 ( 0.000 0.000 -4.557) 4.557 1.310 ( 0.000 0.000 -0.417) 0.417 1.436 ( 0.000 0.000 0.381) 0.381 1.436 ( 0.000 0.000 -0.344) 0.344 1.443 ( 0.000 0.000 -0.330) 0.330 1.457 ( 0.000 0.000 -1.454) 1.454 1.553 ( 0.000 0.000 2.313) 2.313 1.591 ( 0.000 0.000 -1.480) 1.480 1.593 ( 0.000 0.000 3.878) 3.878 1.672 ( 0.000 0.000 -3.453) 3.453 1.843 ( 0.000 0.000 0.469) 0.469 1.850 ( 0.000 0.000 -0.346) 0.346 1.971 ( 0.000 0.000 0.667) 0.667 1.982 ( 0.000 0.000 -0.213) 0.213 2.069 ( 0.000 0.000 4.053) 4.053 2.169 ( 0.000 0.000 -5.391) 5.391 2.217 ( 0.000 0.000 0.131) 0.131 2.219 ( 0.000 0.000 -0.109) 0.109 2.283 ( 0.000 0.000 11.111) 11.111 2.392 ( 0.000 0.000 5.820) 5.820 2.473 ( 0.000 0.000 -7.627) 7.627 2.508 ( 0.000 0.000 -5.387) 5.387 2.716 ( 0.000 0.000 2.116) 2.116 2.752 ( 0.000 0.000 -1.580) 1.580 2.807 ( 0.000 0.000 2.187) 2.187 2.860 ( 0.000 0.000 -2.570) 2.570 2.965 ( 0.000 0.000 0.692) 0.692 2.968 ( 0.000 0.000 0.240) 0.240 3.062 ( 0.000 0.000 0.017) 0.017 3.063 ( 0.000 0.000 -0.019) 0.019 3.261 ( 0.000 0.000 0.809) 0.809 3.281 ( 0.000 0.000 -1.120) 1.120 3.357 ( 0.000 0.000 0.887) 0.887 3.372 ( 0.000 0.000 -0.574) 0.574 3.554 ( 0.000 0.000 0.019) 0.019 3.555 ( 0.000 0.000 -0.021) 0.021 3.749 ( 0.000 0.000 0.477) 0.477 3.758 ( 0.000 0.000 -0.399) 0.399 3.902 ( 0.000 0.000 1.272) 1.272 3.939 ( 0.000 0.000 -2.485) 2.485 4.181 ( 0.000 0.000 4.750) 4.750 4.242 ( 0.000 0.000 0.669) 0.669 4.244 ( 0.000 0.000 -0.904) 0.904 4.280 ( 0.000 0.000 -3.192) 3.192 4.299 ( 0.000 0.000 0.486) 0.486 4.314 ( 0.000 0.000 -1.401) 1.401 4.592 ( 0.000 0.000 2.794) 2.794 4.641 ( 0.000 0.000 -2.048) 2.048 5.279 ( 0.000 0.000 3.117) 3.117 5.350 ( 0.000 0.000 -3.878) 3.878 5.406 ( 0.000 0.000 0.147) 0.147 5.409 ( 0.000 0.000 -0.160) 0.160 5.469 ( 0.000 0.000 0.141) 0.141 5.471 ( 0.000 0.000 -0.127) 0.127 5.904 ( 0.000 0.000 4.433) 4.433 5.990 ( 0.000 0.000 -4.011) 4.011 6.227 ( 0.000 0.000 1.446) 1.446 6.259 ( 0.000 0.000 -1.784) 1.784 6.316 ( 0.000 0.000 0.702) 0.702 6.321 ( 0.000 0.000 0.013) 0.013 ======================= Grid point 56 (20/36) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( 10.476 0.000 9.592) 14.203 0.469 ( 12.202 0.000 8.279) 14.745 0.640 ( 6.297 0.000 -12.417) 13.923 0.650 ( 6.535 0.000 -9.985) 11.933 0.793 ( 18.414 0.000 17.058) 25.101 1.023 ( 5.983 0.000 3.792) 7.083 1.028 ( 1.832 0.000 4.980) 5.306 1.087 ( -0.074 0.000 -1.530) 1.532 1.139 ( -3.073 0.000 -2.218) 3.789 1.164 ( 6.986 0.000 -10.607) 12.701 1.228 ( -1.298 0.000 -1.593) 2.054 1.233 ( 0.138 0.000 2.712) 2.715 1.262 ( -2.519 0.000 -3.535) 4.341 1.305 ( -0.477 0.000 -4.318) 4.344 1.420 ( 3.694 0.000 4.514) 5.833 1.428 ( 0.461 0.000 2.056) 2.107 1.461 ( 1.079 0.000 -1.483) 1.834 1.504 ( 3.710 0.000 -3.699) 5.239 1.577 ( 2.356 0.000 1.650) 2.876 1.606 ( 1.658 0.000 -1.242) 2.071 1.680 ( 0.365 0.000 0.040) 0.367 1.682 ( 2.952 0.000 -0.101) 2.954 1.822 ( -1.430 0.000 1.671) 2.199 1.856 ( -0.281 0.000 -0.732) 0.784 1.908 ( -0.371 0.000 1.832) 1.869 1.963 ( -1.910 0.000 -3.581) 4.058 2.090 ( -0.457 0.000 4.390) 4.413 2.113 ( -8.632 0.000 0.276) 8.637 2.119 ( -8.288 0.000 -0.244) 8.292 2.188 ( -0.939 0.000 -4.349) 4.449 2.297 ( 0.980 0.000 7.086) 7.153 2.352 ( -2.427 0.000 4.363) 4.992 2.470 ( -1.707 0.000 -4.154) 4.491 2.485 ( -2.947 0.000 -2.649) 3.963 2.627 ( -3.632 0.000 2.467) 4.390 2.650 ( -5.251 0.000 -0.459) 5.271 2.756 ( -1.568 0.000 2.931) 3.324 2.842 ( -3.309 0.000 -4.670) 5.724 2.959 ( -0.859 0.000 1.233) 1.503 2.985 ( -1.155 0.000 -0.932) 1.484 3.112 ( 3.769 0.000 0.187) 3.773 3.116 ( 3.995 0.000 -0.188) 3.999 3.249 ( -0.888 0.000 0.989) 1.329 3.274 ( -0.538 0.000 -1.512) 1.605 3.364 ( 0.846 0.000 1.614) 1.822 3.392 ( 1.491 0.000 -1.155) 1.886 3.532 ( -1.858 0.000 0.417) 1.904 3.540 ( -1.452 0.000 -0.351) 1.494 3.672 ( -2.745 0.000 0.713) 2.836 3.691 ( -3.870 0.000 -1.294) 4.081 3.830 ( -3.999 0.000 2.902) 4.941 3.893 ( -3.386 0.000 -3.140) 4.618 4.210 ( 1.303 0.000 1.787) 2.211 4.232 ( -0.077 0.000 -0.065) 0.100 4.289 ( 3.275 0.000 0.669) 3.343 4.320 ( 2.738 0.000 -2.643) 3.805 4.382 ( 4.854 0.000 2.794) 5.600 4.438 ( 6.504 0.000 -2.697) 7.041 4.574 ( -0.130 0.000 5.870) 5.872 4.697 ( 0.761 0.000 -6.824) 6.867 5.367 ( 5.147 0.000 -1.899) 5.486 5.391 ( 3.127 0.000 -2.811) 4.205 5.406 ( 0.041 0.000 0.120) 0.127 5.409 ( -0.013 0.000 -0.129) 0.130 5.469 ( -0.001 0.000 0.113) 0.113 5.471 ( -0.048 0.000 -0.104) 0.114 5.774 ( -6.497 0.000 8.709) 10.865 5.884 ( -7.014 0.000 -3.411) 7.800 6.238 ( 1.830 0.000 2.920) 3.446 6.281 ( 0.757 0.000 -1.396) 1.588 6.332 ( 0.741 0.000 0.141) 0.754 6.342 ( 0.476 0.000 -0.806) 0.936 ======================= Grid point 57 (21/36) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 11.807 0.000 3.469) 12.306 0.706 ( 7.879 0.000 2.842) 8.376 0.767 ( 2.421 0.000 -3.086) 3.922 0.794 ( 6.113 0.000 -8.280) 10.293 0.970 ( -7.652 0.000 2.189) 7.959 1.032 ( -8.130 0.000 -4.079) 9.096 1.061 ( 0.931 0.000 0.709) 1.170 1.078 ( -0.707 0.000 -0.923) 1.162 1.183 ( 11.829 0.000 7.228) 13.862 1.215 ( 9.328 0.000 5.244) 10.701 1.238 ( 0.604 0.000 1.814) 1.912 1.270 ( -2.125 0.000 -1.275) 2.478 1.290 ( -0.147 0.000 1.214) 1.223 1.339 ( 2.229 0.000 -4.794) 5.287 1.464 ( 1.839 0.000 0.812) 2.010 1.480 ( 0.294 0.000 -0.766) 0.820 1.547 ( 5.828 0.000 1.326) 5.977 1.602 ( 3.865 0.000 -4.322) 5.798 1.655 ( -1.923 0.000 -1.630) 2.521 1.672 ( -1.171 0.000 -2.541) 2.798 1.674 ( 6.973 0.000 0.910) 7.033 1.695 ( 7.025 0.000 -1.111) 7.112 1.796 ( -1.249 0.000 3.664) 3.871 1.813 ( -1.987 0.000 3.279) 3.834 1.886 ( -10.920 0.000 0.834) 10.952 1.902 ( -10.449 0.000 -0.682) 10.471 1.955 ( 0.152 0.000 -2.302) 2.307 1.978 ( -0.385 0.000 -1.916) 1.954 2.063 ( 2.885 0.000 1.858) 3.432 2.132 ( -0.229 0.000 -4.063) 4.069 2.232 ( -5.749 0.000 3.729) 6.852 2.300 ( -7.256 0.000 -2.727) 7.751 2.389 ( 0.660 0.000 3.764) 3.822 2.429 ( -2.141 0.000 0.558) 2.212 2.589 ( 0.074 0.000 0.597) 0.602 2.603 ( -0.626 0.000 -0.568) 0.846 2.764 ( 1.581 0.000 0.073) 1.583 2.788 ( -0.925 0.000 -1.817) 2.039 2.918 ( -1.897 0.000 0.570) 1.980 2.929 ( -2.786 0.000 -0.287) 2.801 3.185 ( 2.261 0.000 0.479) 2.311 3.197 ( 2.204 0.000 -0.745) 2.326 3.234 ( 0.050 0.000 1.283) 1.284 3.259 ( -0.996 0.000 -1.268) 1.613 3.398 ( 2.289 0.000 1.357) 2.661 3.427 ( 1.208 0.000 -1.557) 1.971 3.481 ( -2.103 0.000 1.038) 2.346 3.497 ( -2.225 0.000 -0.584) 2.301 3.624 ( -0.730 0.000 1.375) 1.556 3.641 ( -1.737 0.000 0.405) 1.783 3.783 ( 0.098 0.000 -0.170) 0.196 3.820 ( -2.875 0.000 -3.151) 4.266 4.228 ( 0.502 0.000 0.661) 0.830 4.233 ( -0.002 0.000 0.221) 0.221 4.354 ( 2.057 0.000 0.093) 2.059 4.366 ( 0.977 0.000 -1.050) 1.434 4.479 ( 3.688 0.000 3.719) 5.238 4.530 ( -0.024 0.000 0.695) 0.695 4.592 ( 3.233 0.000 1.071) 3.406 4.669 ( -2.792 0.000 -4.467) 5.267 5.408 ( 0.052 0.000 0.047) 0.070 5.409 ( -0.035 0.000 -0.048) 0.060 5.451 ( 2.447 0.000 -1.438) 2.838 5.460 ( 2.106 0.000 -2.425) 3.212 5.469 ( 0.023 0.000 0.042) 0.048 5.470 ( -0.053 0.000 -0.041) 0.067 5.689 ( -0.906 0.000 4.913) 4.996 5.743 ( -5.225 0.000 -0.914) 5.304 6.276 ( 1.417 0.000 1.240) 1.883 6.292 ( 0.059 0.000 -0.273) 0.280 6.340 ( 0.047 0.000 -0.298) 0.302 6.341 ( -0.179 0.000 -0.363) 0.405 ======================= Grid point 60 (22/36) ======================= q-point: ( 0.00 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( 0.000 9.670 10.057) 13.952 0.449 ( 0.000 12.344 8.173) 14.804 0.649 ( 0.000 7.129 -10.524) 12.711 0.649 ( 0.000 7.813 -9.690) 12.448 0.774 ( 0.000 18.830 16.291) 24.899 1.010 ( 0.000 3.185 7.754) 8.383 1.044 ( 0.000 4.495 3.416) 5.646 1.116 ( 0.000 8.720 -14.858) 17.228 1.153 ( 0.000 4.855 -1.998) 5.250 1.170 ( 0.000 2.440 -4.740) 5.331 1.256 ( 0.000 0.577 2.736) 2.796 1.304 ( 0.000 1.630 -1.923) 2.521 1.385 ( 0.000 3.662 1.514) 3.962 1.396 ( 0.000 11.555 2.053) 11.736 1.426 ( 0.000 2.553 -2.677) 3.699 1.439 ( 0.000 2.982 -1.641) 3.403 1.502 ( 0.000 3.003 1.769) 3.486 1.504 ( 0.000 1.647 0.375) 1.689 1.545 ( 0.000 5.636 -1.130) 5.748 1.551 ( 0.000 -0.521 -2.403) 2.458 1.727 ( 0.000 3.098 0.426) 3.127 1.728 ( 0.000 7.898 0.541) 7.916 1.847 ( 0.000 0.483 1.199) 1.293 1.883 ( 0.000 3.085 -2.117) 3.742 1.949 ( 0.000 -1.579 0.902) 1.819 1.969 ( 0.000 -0.231 -0.836) 0.867 2.047 ( 0.000 -1.763 4.003) 4.374 2.149 ( 0.000 -1.401 -5.811) 5.977 2.186 ( 0.000 -2.446 1.942) 3.123 2.208 ( 0.000 -0.972 -0.555) 1.119 2.286 ( 0.000 -0.394 10.396) 10.403 2.393 ( 0.000 0.031 3.431) 3.432 2.447 ( 0.000 -1.880 -4.725) 5.085 2.472 ( 0.000 -3.137 -4.111) 5.171 2.611 ( 0.000 -8.220 2.894) 8.714 2.652 ( 0.000 -7.885 -1.728) 8.072 2.702 ( 0.000 -2.951 3.142) 4.311 2.770 ( 0.000 -5.688 -2.921) 6.395 2.928 ( 0.000 -2.860 0.481) 2.900 2.928 ( 0.000 -2.811 0.375) 2.835 3.166 ( 0.000 8.103 0.152) 8.105 3.169 ( 0.000 8.186 -0.156) 8.187 3.333 ( 0.000 5.589 0.426) 5.605 3.344 ( 0.000 5.204 -0.584) 5.237 3.418 ( 0.000 4.720 0.520) 4.749 3.424 ( 0.000 4.078 0.035) 4.078 3.583 ( 0.000 1.458 0.074) 1.460 3.601 ( 0.000 0.977 -2.288) 2.488 3.745 ( 0.000 -2.133 0.400) 2.171 3.754 ( 0.000 -0.476 -0.673) 0.824 3.906 ( 0.000 0.064 2.613) 2.613 3.955 ( 0.000 -0.151 -1.781) 1.787 4.159 ( 0.000 -2.091 3.261) 3.874 4.226 ( 0.000 -2.619 2.623) 3.707 4.230 ( 0.000 -3.842 -3.167) 4.979 4.268 ( 0.000 0.788 -1.783) 1.949 4.323 ( 0.000 2.030 0.161) 2.036 4.343 ( 0.000 4.327 -2.214) 4.860 4.511 ( 0.000 -3.818 2.009) 4.314 4.512 ( 0.000 -5.388 1.196) 5.519 5.262 ( 0.000 -0.994 2.519) 2.708 5.326 ( 0.000 -0.974 -4.071) 4.186 5.477 ( 0.000 4.212 1.213) 4.383 5.498 ( 0.000 3.155 -0.746) 3.242 5.554 ( 0.000 6.540 0.749) 6.583 5.572 ( 0.000 4.002 -0.432) 4.025 5.949 ( 0.000 2.972 -3.168) 4.344 5.965 ( 0.000 -2.161 -2.579) 3.365 6.217 ( 0.000 -0.620 0.898) 1.091 6.227 ( 0.000 -2.064 0.695) 2.177 6.310 ( 0.000 0.453 1.511) 1.578 6.327 ( 0.000 0.791 -0.353) 0.866 ======================= Grid point 61 (23/36) ======================= q-point: ( 0.20 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 6.311 7.250 9.149) 13.270 0.537 ( 7.967 6.537 9.300) 13.882 0.672 ( 4.549 4.633 -11.176) 12.925 0.718 ( 5.605 5.593 -8.735) 11.790 0.953 ( 10.053 11.125 9.469) 17.734 1.036 ( 1.825 3.071 6.070) 7.043 1.104 ( 0.743 1.408 -2.261) 2.765 1.141 ( 1.908 4.547 2.817) 5.679 1.168 ( -0.734 4.672 -0.966) 4.827 1.190 ( 3.656 3.132 -6.460) 8.056 1.242 ( -0.684 2.007 -0.642) 2.216 1.264 ( -2.607 1.492 -2.247) 3.751 1.369 ( -2.122 9.885 0.923) 10.152 1.395 ( -1.461 5.935 -2.043) 6.445 1.427 ( 1.201 1.611 0.877) 2.192 1.447 ( 3.493 3.627 -0.671) 5.080 1.506 ( 4.825 2.596 0.526) 5.505 1.552 ( 3.961 3.322 -2.875) 5.915 1.580 ( 2.738 3.103 1.759) 4.497 1.615 ( 2.482 4.201 -1.565) 5.124 1.712 ( -1.417 2.350 0.993) 2.919 1.751 ( 0.006 4.195 -2.584) 4.927 1.841 ( -1.521 1.037 2.114) 2.803 1.853 ( -2.746 -1.205 1.292) 3.265 1.946 ( -0.047 1.623 -1.505) 2.214 1.957 ( 4.299 4.158 -1.913) 6.279 2.042 ( -4.868 -3.241 3.795) 6.972 2.091 ( -7.870 -2.265 -0.791) 8.228 2.111 ( -3.521 -1.012 1.390) 3.918 2.175 ( -1.036 -1.137 -4.243) 4.513 2.287 ( 0.930 -1.116 7.399) 7.540 2.352 ( -2.306 -0.343 2.373) 3.327 2.452 ( -0.357 -1.516 -2.483) 2.931 2.473 ( -1.123 -1.220 -2.621) 3.102 2.592 ( -1.706 -2.824 2.589) 4.194 2.632 ( -2.735 -1.511 -1.696) 3.555 2.714 ( 1.146 -2.537 1.963) 3.407 2.770 ( -0.519 -4.852 -3.022) 5.740 2.909 ( -1.183 -3.374 0.830) 3.670 2.921 ( -0.829 -3.962 -0.077) 4.049 3.190 ( 1.932 6.487 0.117) 6.770 3.192 ( 2.385 6.442 -0.121) 6.870 3.313 ( -1.457 5.168 1.067) 5.474 3.337 ( -0.621 5.274 -1.369) 5.484 3.421 ( 0.829 4.586 1.492) 4.894 3.447 ( 1.476 4.455 -1.030) 4.805 3.568 ( -1.125 1.741 0.899) 2.260 3.605 ( 0.000 2.004 -2.995) 3.603 3.688 ( -3.679 1.576 0.667) 4.058 3.699 ( -3.988 0.547 -0.762) 4.097 3.824 ( -4.837 -0.445 3.652) 6.077 3.894 ( -4.295 -0.039 -3.137) 5.319 4.191 ( 1.863 -2.009 2.222) 3.527 4.222 ( 0.467 -1.356 0.576) 1.545 4.274 ( 2.425 -3.418 -0.918) 4.290 4.290 ( 2.005 -0.890 -1.991) 2.962 4.367 ( 3.307 -0.622 2.992) 4.503 4.427 ( 4.286 -0.892 -2.853) 5.225 4.512 ( 1.149 -3.580 3.724) 5.292 4.576 ( 3.026 -6.199 -2.636) 7.385 5.300 ( 2.903 -2.021 1.817) 3.977 5.356 ( 2.282 -1.300 -4.057) 4.833 5.479 ( 0.368 4.023 1.288) 4.241 5.500 ( 0.198 3.333 -0.734) 3.418 5.549 ( -0.376 6.104 0.604) 6.145 5.565 ( -0.544 4.223 -0.418) 4.279 5.802 ( -8.569 2.751 2.370) 9.307 5.858 ( -7.284 -2.160 -2.569) 8.020 6.235 ( 2.201 -0.030 2.488) 3.322 6.273 ( 1.286 -0.592 -1.357) 1.962 6.337 ( 1.207 0.571 0.079) 1.338 6.342 ( 0.920 0.585 -0.215) 1.112 ======================= Grid point 62 (24/36) ======================= q-point: ( 0.40 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 9.521 2.315 3.211) 10.311 0.742 ( 7.544 3.668 1.321) 8.492 0.813 ( 7.004 1.326 -2.821) 7.667 0.881 ( 7.057 6.465 -4.320) 10.500 0.974 ( -4.036 0.563 1.553) 4.361 1.007 ( -2.863 -1.924 -1.218) 3.658 1.081 ( -6.164 0.459 -1.521) 6.365 1.103 ( -5.481 3.382 -2.632) 6.958 1.206 ( 2.658 4.462 2.627) 5.820 1.217 ( 1.193 -1.493 2.673) 3.286 1.231 ( 0.674 4.621 2.561) 5.326 1.269 ( 0.059 -0.065 0.837) 0.841 1.374 ( 3.569 5.821 1.623) 7.018 1.414 ( 0.899 4.374 -2.268) 5.009 1.489 ( 3.728 2.721 1.378) 4.817 1.525 ( 1.860 3.576 -2.143) 4.565 1.606 ( 3.369 5.231 2.298) 6.633 1.646 ( 3.867 0.341 -0.602) 3.928 1.668 ( 2.654 1.829 -0.084) 3.224 1.675 ( -1.614 2.574 0.029) 3.038 1.695 ( 4.545 3.092 -2.587) 6.076 1.723 ( -0.436 3.888 -3.725) 5.402 1.773 ( -1.918 -0.691 2.515) 3.238 1.796 ( -2.451 -1.974 0.566) 3.198 1.869 ( -5.014 0.936 3.204) 6.024 1.903 ( -7.237 0.172 -0.633) 7.267 2.023 ( -1.928 2.297 -1.309) 3.272 2.048 ( -0.574 4.319 -1.720) 4.684 2.102 ( 5.052 3.976 0.104) 6.430 2.141 ( 5.370 1.901 -2.482) 6.214 2.272 ( -4.741 2.889 3.032) 6.326 2.317 ( -3.848 1.152 -1.089) 4.162 2.383 ( -1.844 0.531 2.853) 3.438 2.424 ( -2.980 0.193 -0.542) 3.035 2.565 ( -0.688 -1.913 0.170) 2.040 2.571 ( -1.283 -1.893 -0.200) 2.296 2.749 ( 1.741 -1.264 0.337) 2.178 2.764 ( 0.259 -1.854 -0.968) 2.107 2.879 ( -1.215 -3.044 0.484) 3.313 2.888 ( -1.793 -3.081 -0.425) 3.590 3.236 ( 1.728 4.555 0.552) 4.903 3.250 ( 1.381 4.600 -0.847) 4.877 3.292 ( 0.436 5.092 1.379) 5.293 3.320 ( -1.035 5.250 -1.514) 5.561 3.459 ( 2.540 5.077 1.337) 5.832 3.485 ( 1.690 4.704 -1.337) 5.174 3.539 ( -1.434 4.169 1.833) 4.775 3.571 ( -3.056 5.546 -1.327) 6.470 3.620 ( -1.479 -0.148 1.118) 1.860 3.634 ( -1.958 -0.519 0.124) 2.029 3.762 ( -0.170 -1.965 0.304) 1.995 3.804 ( -3.436 -1.551 -3.199) 4.944 4.220 ( 0.747 -1.004 1.301) 1.805 4.227 ( 0.001 -0.679 0.811) 1.058 4.324 ( 1.675 -3.159 -0.869) 3.680 4.331 ( 1.102 -3.248 -1.526) 3.754 4.432 ( 2.420 -3.903 3.037) 5.506 4.467 ( -0.495 -5.138 0.262) 5.168 4.564 ( 2.908 -1.621 0.755) 3.413 4.605 ( -0.450 -3.896 -2.508) 4.655 5.363 ( 2.349 -1.950 0.606) 3.112 5.390 ( 0.125 -1.150 -2.219) 2.502 5.508 ( 1.909 3.876 -0.019) 4.321 5.512 ( 1.195 3.772 -0.321) 3.970 5.539 ( -0.458 5.157 0.345) 5.189 5.554 ( -0.613 5.057 -1.031) 5.197 5.669 ( -2.725 -1.269 3.231) 4.413 5.710 ( -5.488 -2.944 -0.831) 6.283 6.277 ( 1.419 0.260 1.037) 1.776 6.291 ( 0.242 0.027 -0.250) 0.349 6.350 ( 0.131 1.035 -0.226) 1.068 6.350 ( 0.007 1.006 -0.269) 1.041 ======================= Grid point 65 (25/36) ======================= q-point: ( 0.00 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 0.000 10.982 4.236) 11.771 0.706 ( 0.000 11.662 -0.278) 11.666 0.824 ( 0.000 10.000 -3.837) 10.711 0.835 ( 0.000 9.517 -3.193) 10.038 1.066 ( 0.000 7.096 7.783) 10.533 1.154 ( 0.000 5.277 0.085) 5.278 1.180 ( 0.000 12.316 4.645) 13.163 1.228 ( 0.000 3.293 -0.163) 3.298 1.230 ( 0.000 2.800 -0.867) 2.931 1.289 ( 0.000 6.767 -6.291) 9.239 1.298 ( 0.000 2.799 1.116) 3.013 1.332 ( 0.000 1.464 -3.428) 3.727 1.451 ( 0.000 1.797 0.840) 1.984 1.485 ( 0.000 1.055 -2.495) 2.709 1.533 ( 0.000 10.665 2.025) 10.855 1.565 ( 0.000 6.568 -0.104) 6.568 1.605 ( 0.000 6.421 1.559) 6.607 1.647 ( 0.000 7.268 -2.125) 7.573 1.692 ( 0.000 8.489 1.808) 8.679 1.727 ( 0.000 14.668 -1.150) 14.713 1.801 ( 0.000 4.609 0.811) 4.680 1.821 ( 0.000 -0.112 0.048) 0.122 1.886 ( 0.000 -0.912 -1.457) 1.718 1.896 ( 0.000 5.102 -2.497) 5.680 1.963 ( 0.000 3.658 2.326) 4.335 2.016 ( 0.000 0.148 2.555) 2.559 2.025 ( 0.000 1.861 -2.166) 2.856 2.123 ( 0.000 -1.178 -6.024) 6.138 2.158 ( 0.000 0.942 2.570) 2.737 2.189 ( 0.000 0.345 -0.634) 0.722 2.263 ( 0.000 -0.983 9.181) 9.234 2.386 ( 0.000 -1.025 0.630) 1.203 2.390 ( 0.000 -4.589 -0.752) 4.650 2.413 ( 0.000 -1.760 -3.728) 4.123 2.430 ( 0.000 -8.544 1.789) 8.730 2.478 ( 0.000 -8.020 -2.073) 8.284 2.687 ( 0.000 0.419 -0.456) 0.620 2.687 ( 0.000 -2.369 -0.265) 2.383 2.868 ( 0.000 -2.672 1.169) 2.916 2.883 ( 0.000 -1.460 -0.351) 1.501 3.341 ( 0.000 8.261 0.224) 8.264 3.346 ( 0.000 8.361 -0.212) 8.364 3.459 ( 0.000 6.142 0.634) 6.174 3.463 ( 0.000 5.796 0.119) 5.797 3.511 ( 0.000 3.524 0.838) 3.622 3.519 ( 0.000 4.784 0.090) 4.785 3.595 ( 0.000 -1.150 -0.724) 1.359 3.598 ( 0.000 0.287 -0.530) 0.602 3.676 ( 0.000 -4.070 0.694) 4.128 3.713 ( 0.000 -2.964 -3.508) 4.592 3.888 ( 0.000 -1.876 3.262) 3.763 3.919 ( 0.000 -2.876 0.072) 2.876 4.105 ( 0.000 -2.889 1.324) 3.178 4.139 ( 0.000 -4.464 -1.635) 4.755 4.175 ( 0.000 -2.034 3.037) 3.655 4.250 ( 0.000 -3.189 -4.572) 5.574 4.404 ( 0.000 4.920 1.320) 5.094 4.427 ( 0.000 4.271 -1.036) 4.395 4.461 ( 0.000 1.995 3.466) 3.999 4.521 ( 0.000 3.253 -2.538) 4.126 5.242 ( 0.000 -0.963 2.297) 2.490 5.302 ( 0.000 -1.330 -3.836) 4.060 5.539 ( 0.000 1.377 0.323) 1.415 5.542 ( 0.000 0.196 0.361) 0.411 5.596 ( 0.000 -0.084 3.905) 3.906 5.657 ( 0.000 2.614 -1.928) 3.249 5.914 ( 0.000 -2.683 1.600) 3.124 5.980 ( 0.000 -0.603 -5.093) 5.128 6.218 ( 0.000 2.011 1.060) 2.273 6.225 ( 0.000 1.949 0.091) 1.951 6.340 ( 0.000 2.403 1.333) 2.748 6.361 ( 0.000 2.541 -0.749) 2.649 ======================= Grid point 66 (26/36) ======================= q-point: ( 0.20 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( 2.526 10.942 4.890) 12.248 0.726 ( 2.537 11.318 5.659) 12.905 0.822 ( 1.096 8.844 -6.799) 11.209 0.873 ( 3.616 9.385 -6.452) 11.949 1.089 ( 2.195 2.317 6.129) 6.910 1.132 ( -3.523 5.405 2.582) 6.949 1.161 ( -0.508 4.419 -2.841) 5.278 1.215 ( -3.045 2.251 -2.157) 4.358 1.246 ( -0.476 3.418 -1.210) 3.657 1.265 ( -0.727 3.943 -0.245) 4.017 1.301 ( 1.037 3.586 2.527) 4.508 1.334 ( 0.087 3.560 -0.400) 3.584 1.452 ( 0.418 1.402 0.352) 1.505 1.487 ( 0.988 3.302 -3.322) 4.787 1.566 ( -0.071 7.112 1.527) 7.274 1.573 ( -1.432 9.520 0.496) 9.640 1.623 ( 4.782 6.927 0.845) 8.460 1.650 ( 3.694 5.948 -1.269) 7.116 1.723 ( 1.571 8.373 2.921) 9.006 1.775 ( -1.229 3.940 -0.396) 4.146 1.792 ( 1.522 8.145 -0.635) 8.311 1.807 ( -0.793 0.987 0.535) 1.374 1.821 ( -4.472 -0.470 -0.418) 4.516 1.865 ( -1.997 5.787 -3.136) 6.878 1.982 ( -3.448 -0.750 2.034) 4.073 2.016 ( -3.287 -1.503 -0.140) 3.617 2.042 ( 4.543 5.118 -0.234) 6.847 2.072 ( -2.509 -0.965 1.673) 3.167 2.118 ( 1.496 5.109 -1.391) 5.502 2.153 ( -1.523 -0.392 -4.766) 5.019 2.280 ( 1.765 2.241 6.077) 6.713 2.327 ( -1.643 -1.445 1.839) 2.858 2.411 ( 0.957 -2.555 -1.816) 3.277 2.423 ( 1.113 -3.783 -2.455) 4.645 2.527 ( 4.077 -3.503 2.820) 6.070 2.573 ( 4.474 -3.616 -1.612) 5.974 2.697 ( 0.913 -1.034 -0.197) 1.393 2.702 ( 0.982 -0.345 -0.557) 1.180 2.848 ( -1.536 -2.350 1.095) 3.014 2.865 ( -1.504 -1.256 -0.534) 2.031 3.340 ( -0.053 7.456 0.135) 7.457 3.342 ( 0.365 7.480 -0.149) 7.490 3.432 ( -1.715 5.891 1.565) 6.332 3.459 ( -0.454 5.977 -1.086) 6.092 3.522 ( 1.312 4.566 1.215) 4.903 3.541 ( 1.413 4.043 -0.558) 4.319 3.575 ( -1.342 -0.779 0.120) 1.556 3.600 ( 0.716 -1.462 -2.173) 2.715 3.684 ( -0.157 -1.841 0.329) 1.876 3.699 ( -1.529 -0.994 -1.470) 2.342 3.819 ( -4.724 0.005 3.973) 6.173 3.882 ( -3.663 -1.177 -2.247) 4.455 4.128 ( 0.998 -3.902 1.767) 4.398 4.159 ( 1.566 -4.718 -0.156) 4.974 4.175 ( 0.560 -4.959 1.773) 5.296 4.244 ( -0.441 -5.117 -4.258) 6.671 4.401 ( -0.122 3.763 1.380) 4.010 4.419 ( -0.511 2.683 -0.221) 2.740 4.502 ( 3.039 2.707 2.241) 4.646 4.548 ( 2.012 2.396 -2.113) 3.775 5.270 ( 2.331 -1.212 2.069) 3.344 5.328 ( 2.077 -1.452 -3.989) 4.726 5.533 ( -0.410 0.297 2.360) 2.413 5.552 ( 0.885 1.135 -0.345) 1.480 5.591 ( -0.195 -0.007 2.650) 2.657 5.643 ( -1.157 2.016 -1.922) 3.016 5.816 ( -7.170 -1.465 0.950) 7.380 5.853 ( -8.438 1.212 -2.653) 8.928 6.253 ( 2.504 2.239 1.238) 3.580 6.273 ( 2.174 1.193 -0.773) 2.597 6.364 ( 1.533 2.125 0.557) 2.679 6.374 ( 0.857 2.430 -0.434) 2.613 ======================= Grid point 67 (27/36) ======================= q-point: ( 0.40 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 6.688 6.481 4.739) 10.449 0.843 ( 6.380 5.495 5.506) 10.060 0.884 ( 3.814 6.303 -6.980) 10.148 0.949 ( -1.719 2.770 -3.581) 4.842 1.021 ( -2.528 3.836 0.194) 4.598 1.044 ( -6.394 3.333 -0.296) 7.217 1.100 ( -3.153 2.206 -0.335) 3.863 1.164 ( -4.008 3.033 -3.857) 6.336 1.234 ( 2.845 2.466 3.399) 5.072 1.283 ( 2.457 2.997 -1.042) 4.013 1.315 ( -1.017 3.756 1.971) 4.362 1.333 ( -1.136 4.522 0.392) 4.679 1.490 ( 2.883 4.870 0.957) 5.739 1.513 ( 0.785 4.886 -1.360) 5.132 1.578 ( 1.675 6.014 0.665) 6.278 1.594 ( 1.990 3.718 -0.900) 4.312 1.681 ( -1.441 2.490 2.786) 4.004 1.714 ( 1.528 2.663 0.343) 3.089 1.726 ( -3.527 -0.557 0.464) 3.601 1.732 ( -0.460 1.614 -0.366) 1.717 1.759 ( 1.226 8.661 -0.432) 8.757 1.774 ( -0.493 6.615 -1.597) 6.823 1.833 ( 0.068 0.805 0.357) 0.883 1.847 ( -0.116 2.914 -1.044) 3.097 1.901 ( -1.115 3.513 2.205) 4.295 1.929 ( -1.230 5.568 0.734) 5.749 2.006 ( -2.445 -2.981 -0.246) 3.863 2.047 ( -4.680 -2.280 -2.561) 5.802 2.211 ( 5.635 3.121 0.747) 6.485 2.251 ( 7.516 5.969 -2.499) 9.918 2.296 ( -2.109 0.413 2.089) 2.997 2.336 ( 0.977 2.256 -1.610) 2.939 2.437 ( 1.461 0.879 0.936) 1.945 2.448 ( 1.867 4.419 -0.481) 4.821 2.541 ( -1.711 0.981 2.774) 3.404 2.589 ( -3.409 2.907 -1.932) 4.878 2.721 ( 1.326 -1.284 0.537) 1.923 2.728 ( 1.062 -1.432 -0.016) 1.783 2.820 ( -0.650 -2.362 0.416) 2.485 2.831 ( -1.331 -2.040 -0.635) 2.518 3.348 ( 0.644 5.703 0.358) 5.751 3.358 ( 0.130 5.327 -0.756) 5.382 3.413 ( 0.719 6.048 1.470) 6.265 3.442 ( -1.200 5.780 -1.462) 6.081 3.559 ( 1.328 1.521 1.478) 2.503 3.578 ( 2.470 4.562 0.521) 5.214 3.588 ( 2.014 1.220 0.593) 2.428 3.615 ( 0.770 1.382 -1.129) 1.944 3.655 ( -2.340 1.695 0.267) 2.902 3.664 ( -0.840 0.997 -1.289) 1.833 3.721 ( -3.161 -0.271 1.781) 3.638 3.771 ( -5.568 -0.649 -2.989) 6.353 4.151 ( 1.085 -5.896 2.834) 6.631 4.167 ( -0.285 -5.757 2.525) 6.293 4.209 ( 1.538 -7.441 -2.236) 7.921 4.232 ( -0.658 -7.645 -3.338) 8.368 4.402 ( 0.179 2.619 1.004) 2.810 4.408 ( -0.414 2.219 0.456) 2.303 4.565 ( 2.141 1.958 0.748) 2.996 4.582 ( 0.601 1.662 -0.872) 1.971 5.330 ( 2.785 -1.304 1.011) 3.237 5.365 ( 0.304 -1.239 -2.616) 2.910 5.541 ( 2.048 -1.899 3.346) 4.358 5.587 ( 2.142 1.645 -1.224) 2.965 5.598 ( 0.837 -0.038 0.287) 0.885 5.611 ( -1.354 0.646 -1.038) 1.824 5.661 ( -5.911 0.804 1.290) 6.103 5.687 ( -6.063 1.968 -1.349) 6.516 6.298 ( 1.324 2.028 0.545) 2.483 6.305 ( 0.675 1.689 -0.147) 1.825 6.385 ( 0.361 2.332 -0.033) 2.359 6.386 ( 0.184 2.440 -0.171) 2.453 ======================= Grid point 70 (28/36) ======================= q-point: ( 0.00 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 0.000 10.378 1.772) 10.528 0.923 ( 0.000 9.755 -4.299) 10.660 1.022 ( 0.000 8.143 0.794) 8.181 1.036 ( 0.000 9.600 -0.239) 9.603 1.173 ( 0.000 3.963 5.415) 6.710 1.237 ( 0.000 2.887 -0.675) 2.965 1.283 ( 0.000 2.707 -0.895) 2.851 1.302 ( 0.000 3.456 -0.953) 3.585 1.334 ( 0.000 1.458 0.816) 1.670 1.355 ( 0.000 0.753 -3.131) 3.220 1.387 ( 0.000 2.571 0.725) 2.671 1.392 ( 0.000 7.594 0.361) 7.603 1.507 ( 0.000 3.741 0.424) 3.765 1.537 ( 0.000 4.648 -2.862) 5.458 1.663 ( 0.000 3.029 2.577) 3.977 1.711 ( 0.000 3.993 -2.789) 4.871 1.742 ( 0.000 -1.944 1.262) 2.318 1.749 ( 0.000 5.277 0.919) 5.357 1.810 ( 0.000 -0.062 0.412) 0.417 1.820 ( 0.000 6.657 -0.847) 6.710 1.880 ( 0.000 1.542 2.633) 3.051 1.890 ( 0.000 8.777 2.891) 9.241 1.958 ( 0.000 0.014 0.861) 0.861 2.005 ( 0.000 2.027 -2.005) 2.851 2.018 ( 0.000 -0.300 -3.004) 3.019 2.041 ( 0.000 3.931 -3.064) 4.985 2.099 ( 0.000 0.307 6.234) 6.242 2.157 ( 0.000 8.266 -0.085) 8.267 2.193 ( 0.000 8.062 -1.456) 8.192 2.239 ( 0.000 -0.483 -3.991) 4.020 2.267 ( 0.000 -5.562 1.173) 5.685 2.312 ( 0.000 -0.118 -1.732) 1.736 2.316 ( 0.000 0.015 2.522) 2.522 2.354 ( 0.000 -0.485 -1.443) 1.522 2.387 ( 0.000 4.290 1.099) 4.429 2.402 ( 0.000 2.174 -0.351) 2.202 2.663 ( 0.000 -0.192 1.402) 1.415 2.696 ( 0.000 0.255 -1.951) 1.968 2.822 ( 0.000 -1.869 2.642) 3.237 2.860 ( 0.000 -1.022 -1.297) 1.651 3.487 ( 0.000 5.522 0.638) 5.559 3.496 ( 0.000 5.773 0.015) 5.773 3.530 ( 0.000 -0.309 0.317) 0.443 3.548 ( 0.000 -0.277 -1.218) 1.249 3.570 ( 0.000 1.227 0.703) 1.414 3.580 ( 0.000 1.377 0.089) 1.380 3.592 ( 0.000 -2.218 1.371) 2.608 3.592 ( 0.000 0.591 0.532) 0.795 3.614 ( 0.000 3.952 0.567) 3.993 3.680 ( 0.000 0.795 -4.981) 5.044 3.841 ( 0.000 -2.280 2.123) 3.115 3.854 ( 0.000 -3.100 0.423) 3.129 4.051 ( 0.000 -2.183 0.341) 2.210 4.060 ( 0.000 -2.953 -0.558) 3.006 4.132 ( 0.000 -2.635 0.585) 2.699 4.148 ( 0.000 -5.931 -1.064) 6.026 4.529 ( 0.000 7.289 1.052) 7.364 4.543 ( 0.000 6.944 -0.511) 6.963 4.560 ( 0.000 6.212 1.818) 6.473 4.603 ( 0.000 4.577 -2.198) 5.078 5.224 ( 0.000 -0.791 1.925) 2.081 5.273 ( 0.000 -1.434 -3.090) 3.406 5.515 ( 0.000 -2.017 2.059) 2.882 5.534 ( 0.000 -1.555 -0.353) 1.594 5.580 ( 0.000 -1.626 2.988) 3.402 5.661 ( 0.000 -1.712 -4.707) 5.009 5.850 ( 0.000 -3.605 4.183) 5.522 5.925 ( 0.000 -4.140 -3.409) 5.363 6.302 ( 0.000 5.046 0.125) 5.048 6.305 ( 0.000 5.516 -0.149) 5.518 6.400 ( 0.000 3.192 1.302) 3.447 6.423 ( 0.000 3.171 -0.924) 3.303 ======================= Grid point 71 (29/36) ======================= q-point: ( 0.20 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 1.953 9.706 1.431) 10.004 0.934 ( 1.423 7.926 -1.893) 8.272 1.013 ( -1.342 8.999 2.043) 9.325 1.069 ( 2.630 8.206 -2.863) 9.080 1.148 ( -1.504 4.339 4.942) 6.746 1.221 ( -4.159 3.374 0.700) 5.401 1.227 ( -2.696 2.023 -3.239) 4.674 1.276 ( -2.654 3.545 -1.073) 4.557 1.303 ( -2.706 2.631 -0.857) 3.871 1.335 ( -0.494 3.251 -2.350) 4.042 1.383 ( 1.692 3.813 2.355) 4.791 1.416 ( 1.277 4.696 -0.722) 4.920 1.524 ( 2.211 5.405 1.852) 6.126 1.571 ( 1.909 4.449 -2.806) 5.596 1.690 ( 1.488 2.401 2.186) 3.571 1.700 ( -1.276 3.426 1.721) 4.041 1.720 ( -2.053 0.589 -0.371) 2.168 1.737 ( 0.817 2.881 -2.054) 3.631 1.779 ( -1.199 2.239 1.612) 3.008 1.798 ( -2.287 4.079 0.362) 4.691 1.860 ( -2.207 -0.358 2.217) 3.149 1.889 ( -1.991 1.437 -0.420) 2.491 1.911 ( 0.414 4.726 -0.439) 4.764 1.936 ( -2.737 1.629 -2.793) 4.237 2.018 ( -5.169 -1.418 2.766) 6.032 2.059 ( -1.907 2.795 0.133) 3.386 2.099 ( -1.497 5.539 2.065) 6.098 2.115 ( -2.940 3.611 -1.332) 4.843 2.170 ( 4.292 4.179 -0.522) 6.013 2.229 ( 2.293 2.734 -4.872) 6.039 2.313 ( 1.865 -0.632 0.520) 2.037 2.325 ( 1.738 -2.788 -0.269) 3.297 2.412 ( 4.420 6.078 2.443) 7.903 2.434 ( 5.969 9.268 0.105) 11.024 2.463 ( 5.309 -1.258 1.199) 5.586 2.500 ( 7.306 -3.641 -2.316) 8.486 2.674 ( 0.988 -0.657 1.171) 1.667 2.704 ( 0.687 -0.371 -1.910) 2.063 2.814 ( -0.670 -1.209 2.643) 2.982 2.853 ( -0.837 -0.498 -1.332) 1.650 3.468 ( -1.285 4.128 0.543) 4.357 3.479 ( -1.370 5.367 -0.483) 5.561 3.528 ( -1.941 1.690 1.851) 3.170 3.544 ( 0.311 -0.478 0.099) 0.579 3.551 ( -0.376 1.739 -0.558) 1.865 3.562 ( 0.242 -1.739 -1.107) 2.075 3.588 ( 0.924 2.072 0.864) 2.428 3.609 ( 0.917 2.280 -1.368) 2.813 3.656 ( 1.826 1.042 1.393) 2.522 3.693 ( 0.112 1.130 -2.577) 2.816 3.818 ( -1.594 -0.302 2.374) 2.875 3.850 ( -0.644 -1.767 -0.826) 2.054 4.047 ( -1.088 -3.514 0.261) 3.688 4.059 ( 0.043 -4.195 -0.678) 4.250 4.087 ( -3.193 -4.065 1.249) 5.318 4.110 ( -2.911 -6.651 -1.166) 7.354 4.518 ( -0.456 7.252 0.773) 7.307 4.530 ( -0.712 6.887 -0.447) 6.938 4.594 ( 2.175 5.664 1.426) 6.233 4.626 ( 1.485 4.639 -1.596) 5.125 5.248 ( 2.131 -0.885 1.830) 2.945 5.297 ( 2.043 -1.469 -3.240) 4.102 5.504 ( -1.185 -2.152 3.446) 4.233 5.540 ( 0.411 -2.047 -0.674) 2.194 5.577 ( 0.227 -1.464 1.582) 2.168 5.637 ( -1.942 -1.913 -4.106) 4.929 5.784 ( -5.038 -2.123 3.361) 6.418 5.841 ( -6.306 -2.281 -2.398) 7.122 6.330 ( 1.768 4.774 0.073) 5.092 6.331 ( 1.877 4.160 -0.091) 4.565 6.418 ( 1.248 2.859 0.810) 3.223 6.433 ( 0.669 2.973 -0.637) 3.113 ======================= Grid point 72 (30/36) ======================= q-point: ( 0.40 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 1.324 7.567 3.412) 8.406 0.967 ( -1.377 6.146 5.132) 8.124 1.000 ( 2.285 6.178 -4.008) 7.710 1.077 ( -3.198 3.833 -3.722) 6.227 1.107 ( -1.950 8.108 0.356) 8.346 1.130 ( -2.916 6.078 1.474) 6.901 1.172 ( 1.619 3.999 -2.187) 4.837 1.232 ( -2.582 2.709 -4.995) 6.242 1.300 ( 2.820 4.514 3.721) 6.494 1.352 ( 0.320 4.111 -1.326) 4.331 1.405 ( 0.544 4.611 1.482) 4.873 1.435 ( -0.420 5.230 -0.953) 5.333 1.574 ( 1.857 3.816 0.883) 4.335 1.592 ( 0.265 2.770 -0.846) 2.908 1.671 ( -1.265 3.807 1.190) 4.184 1.677 ( -1.511 1.213 0.464) 1.993 1.742 ( 2.014 2.065 1.159) 3.109 1.751 ( 0.994 1.977 0.908) 2.391 1.763 ( 0.336 3.057 0.540) 3.122 1.783 ( 0.285 3.045 0.010) 3.058 1.817 ( -0.649 -0.388 0.777) 1.084 1.840 ( -1.848 1.143 -1.190) 2.478 1.882 ( -2.393 -0.032 -0.068) 2.394 1.918 ( -1.706 3.947 -2.747) 5.103 1.940 ( -0.166 1.337 1.093) 1.735 1.969 ( -3.238 -0.501 -1.618) 3.654 2.065 ( -0.433 6.231 2.576) 6.756 2.081 ( -1.562 5.977 1.066) 6.269 2.262 ( 3.565 3.299 0.145) 4.860 2.294 ( 2.181 1.046 -2.987) 3.844 2.323 ( -0.862 0.191 -0.488) 1.009 2.335 ( -0.697 -1.425 -1.402) 2.117 2.522 ( 4.517 6.279 3.546) 8.509 2.554 ( 2.020 -0.540 3.394) 3.986 2.579 ( 5.500 6.337 -2.326) 8.708 2.617 ( 2.383 -0.719 -2.684) 3.660 2.702 ( 1.451 -0.320 0.965) 1.771 2.721 ( 0.530 0.250 -1.006) 1.164 2.792 ( -0.996 -0.297 1.448) 1.782 2.816 ( -2.407 0.253 -0.893) 2.580 3.445 ( -0.589 2.939 -0.333) 3.016 3.450 ( -1.006 3.309 -0.770) 3.543 3.508 ( 0.039 1.809 2.030) 2.720 3.518 ( -0.818 1.647 0.895) 2.045 3.574 ( 1.145 1.486 -0.539) 1.951 3.589 ( 0.361 0.072 -1.518) 1.562 3.614 ( 1.781 -0.650 0.884) 2.091 3.634 ( 0.453 -0.630 -1.062) 1.315 3.682 ( 1.659 3.697 0.889) 4.149 3.700 ( 2.358 3.181 -0.819) 4.043 3.763 ( -3.888 2.521 1.510) 4.874 3.797 ( -4.573 1.972 -1.848) 5.312 4.016 ( -0.235 -6.524 1.862) 6.788 4.037 ( -1.559 -5.803 1.470) 6.186 4.053 ( -0.313 -7.551 -1.709) 7.748 4.063 ( -1.039 -6.893 -1.066) 7.052 4.514 ( 0.040 7.221 0.290) 7.227 4.518 ( -0.369 7.073 -0.147) 7.085 4.637 ( 1.470 4.696 0.604) 4.958 4.649 ( 0.398 4.389 -0.570) 4.444 5.308 ( 2.938 -0.890 1.112) 3.265 5.341 ( 0.847 -1.020 -2.410) 2.751 5.477 ( -0.098 -3.464 3.122) 4.665 5.522 ( -2.707 -4.082 -1.456) 5.110 5.607 ( 2.382 -0.978 0.005) 2.575 5.615 ( 1.230 -0.727 -0.924) 1.702 5.676 ( -4.046 -0.554 1.587) 4.381 5.703 ( -5.465 -0.644 -1.166) 5.625 6.362 ( 0.936 3.983 0.102) 4.092 6.363 ( 0.841 3.774 0.001) 3.866 6.439 ( 0.536 2.696 0.167) 2.754 6.443 ( 0.150 2.787 -0.199) 2.798 ======================= Grid point 75 (31/36) ======================= q-point: ( 0.00 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 0.000 8.497 2.180) 8.772 1.109 ( 0.000 8.065 -2.932) 8.581 1.137 ( 0.000 3.089 -0.524) 3.133 1.166 ( 0.000 1.923 -3.358) 3.870 1.249 ( 0.000 3.364 5.399) 6.361 1.295 ( 0.000 3.709 2.233) 4.329 1.329 ( 0.000 1.949 -0.727) 2.080 1.356 ( 0.000 1.645 -0.757) 1.811 1.367 ( 0.000 2.048 -0.265) 2.065 1.376 ( 0.000 1.256 -4.618) 4.786 1.420 ( 0.000 1.666 4.963) 5.235 1.503 ( 0.000 3.146 -2.956) 4.317 1.590 ( 0.000 3.037 1.094) 3.228 1.622 ( 0.000 1.620 -1.719) 2.362 1.682 ( 0.000 -1.928 3.593) 4.077 1.717 ( 0.000 3.033 1.061) 3.213 1.747 ( 0.000 -1.327 -1.615) 2.090 1.763 ( 0.000 1.855 -2.349) 2.993 1.847 ( 0.000 -0.971 3.969) 4.086 1.890 ( 0.000 1.300 1.499) 1.984 1.925 ( 0.000 -0.013 -3.762) 3.762 1.950 ( 0.000 -2.124 -4.836) 5.282 1.990 ( 0.000 2.242 4.211) 4.771 2.026 ( 0.000 5.995 -0.182) 5.997 2.057 ( 0.000 1.607 2.197) 2.722 2.080 ( 0.000 2.396 1.942) 3.084 2.087 ( 0.000 -0.104 -0.890) 0.896 2.150 ( 0.000 -4.757 -0.661) 4.802 2.199 ( 0.000 -1.620 0.023) 1.621 2.268 ( 0.000 -3.643 -3.628) 5.141 2.303 ( 0.000 2.516 0.316) 2.536 2.316 ( 0.000 1.506 -0.885) 1.747 2.342 ( 0.000 3.044 1.215) 3.278 2.356 ( 0.000 3.631 -0.277) 3.641 2.591 ( 0.000 10.926 1.350) 11.009 2.604 ( 0.000 6.776 -0.084) 6.777 2.704 ( 0.000 7.567 -0.328) 7.574 2.708 ( 0.000 2.560 -1.022) 2.757 2.792 ( 0.000 -0.962 2.711) 2.876 2.835 ( 0.000 -1.455 -1.667) 2.213 3.495 ( 0.000 -2.012 0.332) 2.039 3.497 ( 0.000 -3.412 -0.008) 3.412 3.513 ( 0.000 -2.868 0.238) 2.878 3.514 ( 0.000 -1.582 0.379) 1.627 3.590 ( 0.000 3.172 -0.338) 3.190 3.597 ( 0.000 3.481 -1.029) 3.629 3.652 ( 0.000 2.525 1.340) 2.859 3.657 ( 0.000 2.851 0.735) 2.944 3.688 ( 0.000 3.089 -0.120) 3.091 3.715 ( 0.000 1.859 -2.787) 3.350 3.804 ( 0.000 -1.286 0.672) 1.450 3.804 ( 0.000 -1.654 0.386) 1.698 4.018 ( 0.000 -4.595 1.289) 4.772 4.019 ( 0.000 -0.937 0.011) 0.937 4.020 ( 0.000 -3.014 0.476) 3.052 4.052 ( 0.000 -5.120 -1.482) 5.331 4.683 ( 0.000 7.048 0.647) 7.078 4.690 ( 0.000 6.008 0.460) 6.026 4.692 ( 0.000 6.909 -0.311) 6.916 4.704 ( 0.000 4.927 -0.849) 5.000 5.212 ( 0.000 -0.311 1.365) 1.400 5.245 ( 0.000 -1.229 -1.971) 2.323 5.476 ( 0.000 -1.609 1.335) 2.091 5.492 ( 0.000 -2.137 -0.475) 2.189 5.538 ( 0.000 -2.038 2.622) 3.320 5.607 ( 0.000 -3.115 -4.221) 5.246 5.774 ( 0.000 -3.490 3.553) 4.980 5.830 ( 0.000 -4.714 -2.262) 5.229 6.404 ( 0.000 4.397 0.275) 4.406 6.413 ( 0.000 4.471 -0.595) 4.510 6.461 ( 0.000 2.573 1.169) 2.827 6.481 ( 0.000 2.272 -0.790) 2.405 ======================= Grid point 76 (32/36) ======================= q-point: ( 0.20 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( -1.189 6.076 -0.232) 6.196 1.078 ( 0.964 7.951 -0.350) 8.017 1.133 ( -1.763 3.450 1.690) 4.226 1.166 ( -0.044 1.620 -2.563) 3.032 1.245 ( -0.086 3.171 1.349) 3.447 1.287 ( -1.849 4.413 -1.540) 5.027 1.305 ( -0.861 4.828 1.897) 5.258 1.347 ( 0.291 3.206 -0.651) 3.285 1.367 ( -0.542 3.344 1.275) 3.620 1.396 ( 1.243 2.068 0.814) 2.546 1.443 ( 1.713 2.105 0.431) 2.748 1.506 ( 0.630 3.279 -2.968) 4.467 1.612 ( 1.794 0.812 0.329) 1.996 1.631 ( 0.882 0.213 -1.154) 1.468 1.678 ( -0.029 -0.033 1.769) 1.769 1.711 ( -1.239 -0.417 -1.263) 1.817 1.745 ( 0.381 1.814 0.333) 1.883 1.773 ( -0.065 1.847 -1.462) 2.357 1.840 ( -0.911 0.302 2.483) 2.662 1.854 ( -2.315 0.906 1.594) 2.954 1.899 ( -2.993 3.843 -0.453) 4.892 1.930 ( -0.700 1.848 -1.504) 2.483 1.969 ( -1.033 4.459 1.628) 4.858 1.990 ( -4.541 1.619 2.246) 5.318 1.998 ( 0.017 1.592 -1.103) 1.937 2.060 ( -4.631 -0.204 -3.000) 5.522 2.117 ( 1.614 -2.205 1.919) 3.339 2.167 ( 2.565 -4.107 -2.575) 5.484 2.200 ( 0.921 3.000 3.003) 4.344 2.276 ( 2.703 3.275 -3.191) 5.312 2.329 ( -0.265 0.487 2.160) 2.230 2.358 ( 2.288 1.229 -1.034) 2.795 2.413 ( 5.601 -0.555 0.837) 5.690 2.434 ( 5.992 -0.890 -1.541) 6.251 2.626 ( 2.370 10.054 1.677) 10.465 2.643 ( 3.201 4.826 0.025) 5.791 2.682 ( -1.484 3.333 -0.128) 3.651 2.700 ( -0.568 2.089 -1.794) 2.811 2.791 ( -0.150 -1.011 2.579) 2.775 2.831 ( -0.400 -1.565 -1.560) 2.246 3.487 ( -0.603 -1.000 0.233) 1.191 3.493 ( -0.469 -1.761 -0.260) 1.841 3.512 ( -0.105 -1.780 0.472) 1.844 3.519 ( 0.261 -1.555 -0.048) 1.577 3.586 ( 0.009 3.298 0.444) 3.328 3.602 ( 0.393 2.845 -1.079) 3.068 3.641 ( -0.289 2.613 1.351) 2.956 3.665 ( 0.059 2.285 -0.843) 2.436 3.705 ( 1.387 2.468 0.491) 2.873 3.726 ( 0.601 1.524 -1.700) 2.360 3.807 ( 0.635 -0.594 0.861) 1.224 3.818 ( 1.119 -1.171 -0.153) 1.627 3.966 ( -4.069 -5.536 1.529) 7.038 3.992 ( -3.056 -2.854 -0.843) 4.265 4.008 ( -1.428 -1.912 -0.064) 2.387 4.009 ( -2.705 -3.382 -0.321) 4.343 4.672 ( -0.400 7.179 0.215) 7.194 4.675 ( -0.521 6.681 -0.049) 6.702 4.716 ( 1.278 5.717 0.399) 5.872 4.726 ( 1.225 4.784 -0.598) 4.975 5.235 ( 2.040 -0.363 1.347) 2.472 5.269 ( 2.062 -1.264 -2.075) 3.187 5.463 ( -1.594 -1.615 2.153) 3.128 5.488 ( -0.613 -2.572 -0.512) 2.693 5.538 ( 0.565 -2.016 1.297) 2.462 5.584 ( -1.533 -2.864 -3.284) 4.619 5.729 ( -3.594 -2.859 2.819) 5.389 5.774 ( -4.495 -3.749 -1.779) 6.117 6.420 ( 1.156 3.963 0.191) 4.133 6.426 ( 0.988 4.118 -0.398) 4.254 6.472 ( 0.796 2.235 0.842) 2.518 6.486 ( 0.388 2.089 -0.601) 2.208 ======================= Grid point 77 (33/36) ======================= q-point: ( 0.40 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 0.245 5.936 2.205) 6.337 1.084 ( -2.040 4.807 3.038) 6.042 1.119 ( 1.854 4.585 -2.909) 5.738 1.152 ( -1.138 3.268 -2.843) 4.478 1.233 ( -0.370 3.933 0.974) 4.069 1.248 ( -1.561 5.428 0.662) 5.686 1.298 ( 0.510 6.946 -0.949) 7.029 1.323 ( -1.702 6.775 -1.324) 7.110 1.397 ( 2.954 4.061 1.935) 5.382 1.438 ( 0.637 3.590 -1.910) 4.116 1.471 ( 1.887 1.062 2.102) 3.018 1.517 ( -0.718 1.535 -2.242) 2.810 1.633 ( -0.034 0.669 0.978) 1.185 1.645 ( -0.368 1.193 -0.318) 1.288 1.665 ( -0.919 0.028 1.257) 1.558 1.679 ( -1.414 -2.026 -0.120) 2.474 1.761 ( 1.293 1.020 -0.193) 1.658 1.775 ( 1.340 0.977 -1.337) 2.130 1.789 ( -1.511 1.487 1.204) 2.438 1.816 ( -1.718 1.655 -1.296) 2.715 1.880 ( -1.450 2.275 1.563) 3.118 1.886 ( -0.804 3.643 1.053) 3.877 1.945 ( -0.237 5.538 -0.016) 5.543 1.955 ( -1.478 2.967 -0.478) 3.349 1.987 ( 0.623 2.896 0.167) 2.967 2.007 ( -0.246 2.439 -1.005) 2.649 2.130 ( 0.173 -0.351 -0.074) 0.398 2.157 ( -1.896 0.440 -2.278) 2.996 2.263 ( 3.048 -0.345 3.986) 5.030 2.308 ( -0.908 0.166 2.199) 2.385 2.358 ( 2.805 3.468 -1.606) 4.740 2.391 ( 0.124 3.004 -2.766) 4.085 2.524 ( 4.351 -1.527 1.866) 4.975 2.565 ( 4.615 -2.846 -2.103) 5.816 2.613 ( -2.256 1.371 2.015) 3.321 2.653 ( -2.102 0.701 -1.905) 2.922 2.717 ( 2.887 1.116 0.727) 3.179 2.732 ( 2.426 0.841 -0.740) 2.672 2.783 ( -0.220 -0.958 1.677) 1.944 2.811 ( -1.595 -1.164 -1.082) 2.252 3.475 ( -0.265 0.823 -0.192) 0.885 3.479 ( -0.594 0.526 -0.568) 0.976 3.511 ( 0.141 -0.523 0.736) 0.914 3.518 ( -0.322 -0.762 0.147) 0.840 3.601 ( 1.069 2.049 0.533) 2.372 3.612 ( 0.239 2.147 -0.579) 2.236 3.642 ( 0.548 1.881 0.597) 2.048 3.661 ( -0.622 1.685 -1.048) 2.080 3.740 ( 1.684 1.791 0.353) 2.483 3.749 ( 2.574 1.453 -0.443) 2.989 3.800 ( -2.753 0.924 1.265) 3.168 3.824 ( -2.447 0.466 -1.117) 2.730 3.902 ( 0.404 -4.169 1.264) 4.375 3.926 ( -0.247 -4.403 -1.115) 4.548 3.951 ( -2.701 -2.481 0.848) 3.764 3.967 ( -2.315 -2.882 -0.631) 3.750 4.668 ( -0.068 7.202 0.059) 7.203 4.669 ( -0.140 7.019 -0.013) 7.021 4.740 ( 0.779 4.815 0.223) 4.883 4.745 ( 0.359 4.465 -0.265) 4.487 5.295 ( 3.121 -0.356 1.019) 3.302 5.323 ( 1.966 -0.765 -1.983) 2.896 5.412 ( -1.869 -2.603 2.214) 3.895 5.445 ( -3.193 -3.270 -1.172) 4.718 5.572 ( 2.251 -2.049 0.318) 3.061 5.583 ( 1.909 -2.008 -0.906) 2.915 5.643 ( -3.615 -2.188 1.437) 4.463 5.667 ( -4.614 -2.518 -0.967) 5.345 6.443 ( 0.672 3.525 0.084) 3.590 6.445 ( 0.498 3.605 -0.102) 3.641 6.487 ( 0.484 1.877 0.247) 1.954 6.492 ( 0.043 1.873 -0.210) 1.885 ======================= Grid point 80 (34/36) ======================= q-point: ( 0.00 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 0.000 0.331 -0.051) 0.334 1.149 ( 0.000 -1.305 -1.784) 2.210 1.239 ( 0.000 5.085 -0.662) 5.128 1.247 ( 0.000 4.024 -1.669) 4.357 1.304 ( 0.000 2.414 5.143) 5.681 1.359 ( 0.000 -1.380 2.748) 3.075 1.367 ( 0.000 1.290 0.331) 1.332 1.368 ( 0.000 1.310 0.954) 1.621 1.378 ( 0.000 0.487 0.645) 0.808 1.394 ( 0.000 0.003 -0.456) 0.456 1.485 ( 0.000 3.804 -2.500) 4.552 1.537 ( 0.000 -0.150 -4.415) 4.417 1.585 ( 0.000 -1.200 0.833) 1.461 1.602 ( 0.000 -2.109 -0.427) 2.152 1.697 ( 0.000 1.704 2.369) 2.918 1.726 ( 0.000 -1.069 -0.436) 1.154 1.770 ( 0.000 1.654 0.009) 1.654 1.787 ( 0.000 0.192 -1.564) 1.576 1.835 ( 0.000 0.179 0.946) 0.963 1.861 ( 0.000 -2.673 -2.113) 3.407 1.933 ( 0.000 2.997 0.528) 3.043 1.962 ( 0.000 0.634 -2.340) 2.424 2.007 ( 0.000 0.540 4.364) 4.397 2.046 ( 0.000 -1.517 1.908) 2.438 2.068 ( 0.000 -2.295 3.228) 3.960 2.076 ( 0.000 -0.457 0.758) 0.885 2.136 ( 0.000 1.982 -3.013) 3.607 2.158 ( 0.000 0.842 -2.009) 2.178 2.185 ( 0.000 1.055 -1.120) 1.538 2.191 ( 0.000 -1.217 -1.996) 2.338 2.337 ( 0.000 1.285 1.730) 2.155 2.347 ( 0.000 0.666 0.154) 0.683 2.394 ( 0.000 1.245 -0.060) 1.247 2.398 ( 0.000 0.669 -0.134) 0.683 2.646 ( 0.000 0.739 0.746) 1.050 2.658 ( 0.000 -0.257 -0.342) 0.428 2.779 ( 0.000 0.418 0.849) 0.947 2.801 ( 0.000 -1.549 -1.173) 1.943 2.870 ( 0.000 6.751 0.871) 6.807 2.887 ( 0.000 5.347 -0.801) 5.407 3.442 ( 0.000 -1.323 0.226) 1.342 3.447 ( 0.000 -1.664 -0.259) 1.685 3.488 ( 0.000 -0.227 0.393) 0.454 3.494 ( 0.000 -0.661 -0.114) 0.671 3.639 ( 0.000 1.609 -0.024) 1.609 3.646 ( 0.000 1.134 -0.651) 1.308 3.687 ( 0.000 0.985 0.301) 1.030 3.693 ( 0.000 0.578 -0.276) 0.640 3.740 ( 0.000 1.976 0.429) 2.022 3.750 ( 0.000 1.306 -0.473) 1.390 3.786 ( 0.000 -0.190 0.357) 0.405 3.789 ( 0.000 -0.207 -0.007) 0.207 3.904 ( 0.000 -3.387 1.602) 3.746 3.936 ( 0.000 -5.292 -1.483) 5.496 4.008 ( 0.000 -0.150 0.064) 0.163 4.009 ( 0.000 -0.220 -0.019) 0.221 4.782 ( 0.000 2.605 0.010) 2.605 4.785 ( 0.000 2.317 -0.180) 2.324 4.796 ( 0.000 3.207 0.259) 3.217 4.799 ( 0.000 2.883 -0.117) 2.885 5.212 ( 0.000 0.316 0.537) 0.623 5.224 ( 0.000 -0.841 -0.639) 1.056 5.452 ( 0.000 -0.650 0.260) 0.700 5.456 ( 0.000 -1.127 -0.188) 1.142 5.516 ( 0.000 0.203 1.365) 1.380 5.546 ( 0.000 -2.517 -1.592) 2.978 5.725 ( 0.000 -0.824 1.234) 1.484 5.748 ( 0.000 -2.906 -0.988) 3.069 6.470 ( 0.000 1.800 0.187) 1.810 6.475 ( 0.000 1.389 -0.352) 1.433 6.501 ( 0.000 1.292 0.538) 1.400 6.510 ( 0.000 0.516 -0.362) 0.630 ======================= Grid point 81 (35/36) ======================= q-point: ( 0.20 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 1.059 1.915 -0.021) 2.188 1.173 ( 1.251 -0.077 -1.687) 2.102 1.210 ( -2.124 3.868 -0.543) 4.446 1.215 ( -1.688 3.754 -0.337) 4.130 1.297 ( 0.167 1.992 2.477) 3.183 1.327 ( -0.527 -0.385 1.003) 1.197 1.393 ( 1.412 1.263 0.152) 1.900 1.395 ( 1.168 2.019 0.206) 2.342 1.414 ( 2.678 1.506 2.126) 3.736 1.426 ( 1.110 1.125 1.786) 2.385 1.477 ( -0.166 1.527 -1.260) 1.987 1.522 ( -1.742 -1.812 -3.541) 4.343 1.579 ( 0.424 -1.526 0.564) 1.681 1.591 ( -0.304 -2.291 -0.180) 2.318 1.699 ( 0.572 0.836 -1.106) 1.500 1.706 ( 0.018 0.127 -1.542) 1.547 1.803 ( 1.105 2.419 0.490) 2.705 1.809 ( 0.637 1.224 -0.004) 1.379 1.846 ( 0.299 0.183 1.423) 1.465 1.868 ( -1.190 -0.393 -0.651) 1.412 1.929 ( 0.469 0.678 0.036) 0.825 1.943 ( -1.111 0.054 -0.306) 1.154 2.003 ( 0.018 1.488 1.287) 1.967 2.029 ( -1.516 0.700 0.785) 1.845 2.079 ( 0.852 1.743 0.296) 1.962 2.085 ( -3.060 1.872 0.010) 3.587 2.103 ( -1.385 1.368 -0.479) 2.004 2.121 ( 0.799 -0.279 -0.352) 0.917 2.203 ( 3.081 -1.584 0.467) 3.496 2.227 ( 4.021 -4.787 -1.973) 6.556 2.356 ( 0.065 2.869 2.726) 3.958 2.400 ( 0.854 2.079 -1.534) 2.721 2.413 ( 3.682 -0.515 1.025) 3.857 2.439 ( 3.505 -0.284 -1.539) 3.839 2.666 ( 1.665 0.615 0.730) 1.919 2.678 ( 1.568 -0.339 -0.315) 1.634 2.770 ( -1.111 0.437 0.674) 1.371 2.788 ( -2.504 0.238 -0.824) 2.647 2.806 ( -3.769 2.468 0.578) 4.542 2.819 ( -5.308 2.642 -0.582) 5.957 3.468 ( 1.796 -0.000 0.204) 1.808 3.474 ( 1.757 -0.199 -0.342) 1.801 3.494 ( 0.566 -0.269 0.379) 0.733 3.500 ( 0.456 -0.590 -0.099) 0.752 3.637 ( -0.075 1.595 0.096) 1.599 3.645 ( -0.021 1.052 -0.634) 1.228 3.679 ( -0.548 1.171 0.606) 1.428 3.691 ( -0.324 0.221 -0.587) 0.706 3.746 ( 0.475 1.364 0.293) 1.474 3.751 ( 0.168 0.871 -0.299) 0.936 3.802 ( 1.461 0.097 0.293) 1.494 3.805 ( 1.442 -0.067 -0.050) 1.445 3.870 ( -2.735 -2.679 1.522) 4.120 3.900 ( -2.898 -4.467 -1.382) 5.501 3.985 ( -2.001 -0.190 0.144) 2.015 3.988 ( -1.872 -0.407 -0.095) 1.918 4.782 ( 0.070 3.200 0.169) 3.206 4.787 ( 0.045 3.207 -0.284) 3.220 4.801 ( 0.464 2.103 0.200) 2.163 4.804 ( 0.357 2.279 -0.110) 2.309 5.234 ( 1.972 0.293 0.546) 2.067 5.246 ( 2.001 -0.893 -0.666) 2.290 5.441 ( -1.645 -0.541 0.441) 1.787 5.447 ( -1.137 -1.245 -0.181) 1.696 5.511 ( 0.211 -0.261 0.797) 0.865 5.531 ( -0.727 -2.046 -1.145) 2.455 5.687 ( -3.148 -0.792 1.001) 3.397 5.705 ( -3.480 -2.473 -0.804) 4.345 6.480 ( 0.809 1.701 0.171) 1.891 6.485 ( 0.777 1.381 -0.344) 1.622 6.505 ( 0.294 1.045 0.489) 1.191 6.513 ( 0.186 0.441 -0.308) 0.569 ======================= Grid point 82 (36/36) ======================= q-point: ( 0.40 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( -0.300 3.219 0.570) 3.283 1.164 ( -0.967 3.086 0.823) 3.337 1.185 ( -0.401 1.293 -1.703) 2.176 1.190 ( -0.729 0.704 -1.403) 1.731 1.318 ( 1.382 3.858 1.648) 4.417 1.341 ( -0.098 3.665 -0.529) 3.705 1.405 ( 1.402 -0.878 2.285) 2.821 1.425 ( 0.922 1.850 -0.187) 2.076 1.440 ( 0.369 2.387 0.909) 2.581 1.455 ( -0.324 -1.046 -0.151) 1.105 1.476 ( -0.434 -1.748 0.076) 1.803 1.484 ( -0.099 -0.097 -0.693) 0.707 1.614 ( 3.443 0.173 0.644) 3.507 1.631 ( 3.630 -0.566 -0.590) 3.721 1.703 ( -1.386 1.719 -0.076) 2.209 1.713 ( -2.365 1.215 -0.751) 2.763 1.787 ( -0.648 1.411 -0.595) 1.663 1.793 ( -0.761 0.925 -1.049) 1.593 1.816 ( -1.577 0.704 0.611) 1.832 1.826 ( -2.163 -0.278 -0.124) 2.185 1.940 ( 0.465 2.149 -0.525) 2.260 1.943 ( 0.266 1.537 -0.707) 1.713 1.987 ( -0.430 -0.431 -0.961) 1.137 1.995 ( -1.082 -0.695 -1.878) 2.276 2.062 ( 1.245 4.513 2.527) 5.320 2.087 ( -0.683 4.701 0.741) 4.807 2.129 ( 2.261 -0.043 1.316) 2.617 2.152 ( 0.605 -0.438 -0.272) 0.794 2.265 ( 3.042 0.350 3.489) 4.642 2.320 ( -0.373 1.722 -0.039) 1.762 2.356 ( 3.069 -3.454 -0.809) 4.691 2.407 ( -0.554 -1.646 -3.367) 3.788 2.503 ( 4.890 0.418 1.262) 5.068 2.526 ( 4.577 -0.988 -1.044) 4.798 2.635 ( -6.350 1.312 1.253) 6.604 2.657 ( -6.950 -0.170 -0.789) 6.997 2.716 ( 1.877 -0.288 0.874) 2.091 2.734 ( 1.187 -0.866 -0.843) 1.694 2.758 ( -1.080 -0.802 0.850) 1.592 2.774 ( -1.330 -1.858 -0.727) 2.398 3.496 ( 0.623 1.146 -0.034) 1.305 3.498 ( 0.445 1.137 -0.178) 1.234 3.510 ( 0.517 0.048 0.041) 0.521 3.511 ( 0.394 -0.195 -0.033) 0.441 3.642 ( 0.593 1.545 0.344) 1.690 3.650 ( 0.352 1.134 -0.439) 1.266 3.667 ( -0.440 0.506 0.536) 0.859 3.677 ( -0.897 -0.113 -0.423) 0.998 3.762 ( 0.978 0.597 0.147) 1.156 3.765 ( 1.472 0.313 -0.097) 1.508 3.802 ( -2.521 -0.187 0.788) 2.648 3.815 ( -2.487 -1.133 -0.524) 2.783 3.856 ( 2.868 -0.504 0.413) 2.941 3.866 ( 2.239 -1.522 -0.518) 2.757 3.927 ( -3.178 -0.276 0.272) 3.201 3.932 ( -3.054 -0.797 -0.257) 3.167 4.785 ( 0.131 3.768 0.097) 3.771 4.787 ( -0.040 3.821 -0.087) 3.822 4.810 ( 0.267 1.347 0.018) 1.374 4.811 ( 0.185 1.514 -0.051) 1.526 5.294 ( 3.332 0.311 0.527) 3.388 5.307 ( 3.295 -0.836 -0.765) 3.484 5.378 ( -3.470 -0.524 0.783) 3.595 5.392 ( -3.505 -1.759 -0.582) 3.965 5.540 ( 2.265 -0.744 0.282) 2.400 5.546 ( 2.181 -1.292 -0.380) 2.563 5.607 ( -3.640 -0.836 0.589) 3.781 5.618 ( -3.968 -1.787 -0.470) 4.378 6.497 ( 0.552 1.618 0.104) 1.713 6.500 ( 0.354 1.597 -0.183) 1.646 6.512 ( 0.248 0.445 0.234) 0.560 6.515 ( -0.042 0.330 -0.148) 0.364 =================== 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 3/11880 10.0 59.594 81.201 72.787 0.000 0.000 0.000 3/11880 20.0 10.574 17.996 10.887 0.000 0.000 0.000 3/11880 30.0 4.745 8.692 4.562 0.000 0.000 0.000 3/11880 40.0 2.931 5.435 2.709 0.000 0.000 0.000 3/11880 50.0 2.095 3.874 1.890 0.000 0.000 0.000 3/11880 60.0 1.626 2.991 1.443 0.000 0.000 0.000 3/11880 70.0 1.329 2.434 1.166 0.000 0.000 0.000 3/11880 80.0 1.126 2.052 0.980 0.000 0.000 0.000 3/11880 90.0 0.977 1.776 0.845 0.000 0.000 0.000 3/11880 100.0 0.864 1.567 0.744 0.000 0.000 0.000 3/11880 110.0 0.776 1.404 0.665 0.000 0.000 0.000 3/11880 120.0 0.704 1.272 0.602 0.000 0.000 0.000 3/11880 130.0 0.645 1.163 0.550 0.000 0.000 0.000 3/11880 140.0 0.595 1.072 0.506 0.000 0.000 0.000 3/11880 150.0 0.552 0.995 0.469 0.000 0.000 0.000 3/11880 160.0 0.516 0.928 0.437 0.000 0.000 0.000 3/11880 170.0 0.484 0.870 0.410 0.000 0.000 0.000 3/11880 180.0 0.455 0.819 0.386 0.000 0.000 0.000 3/11880 190.0 0.430 0.774 0.364 0.000 0.000 0.000 3/11880 200.0 0.408 0.733 0.345 0.000 0.000 0.000 3/11880 210.0 0.388 0.697 0.328 0.000 0.000 0.000 3/11880 220.0 0.370 0.664 0.312 0.000 0.000 0.000 3/11880 230.0 0.353 0.634 0.298 0.000 0.000 0.000 3/11880 240.0 0.338 0.607 0.285 0.000 0.000 0.000 3/11880 250.0 0.324 0.582 0.273 0.000 0.000 0.000 3/11880 260.0 0.311 0.559 0.262 0.000 0.000 0.000 3/11880 270.0 0.300 0.538 0.252 0.000 0.000 0.000 3/11880 280.0 0.289 0.518 0.243 0.000 0.000 0.000 3/11880 290.0 0.279 0.500 0.235 0.000 0.000 0.000 3/11880 300.0 0.269 0.483 0.227 0.000 0.000 0.000 3/11880 310.0 0.260 0.467 0.219 0.000 0.000 0.000 3/11880 320.0 0.252 0.452 0.212 0.000 0.000 0.000 3/11880 330.0 0.244 0.438 0.206 0.000 0.000 0.000 3/11880 340.0 0.237 0.425 0.199 0.000 0.000 0.000 3/11880 350.0 0.230 0.413 0.194 0.000 0.000 0.000 3/11880 360.0 0.224 0.401 0.188 0.000 0.000 0.000 3/11880 370.0 0.218 0.390 0.183 0.000 0.000 0.000 3/11880 380.0 0.212 0.380 0.178 0.000 0.000 0.000 3/11880 390.0 0.206 0.370 0.173 0.000 0.000 0.000 3/11880 400.0 0.201 0.361 0.169 0.000 0.000 0.000 3/11880 410.0 0.196 0.352 0.165 0.000 0.000 0.000 3/11880 420.0 0.192 0.343 0.161 0.000 0.000 0.000 3/11880 430.0 0.187 0.335 0.157 0.000 0.000 0.000 3/11880 440.0 0.183 0.328 0.154 0.000 0.000 0.000 3/11880 450.0 0.179 0.320 0.150 0.000 0.000 0.000 3/11880 460.0 0.175 0.313 0.147 0.000 0.000 0.000 3/11880 470.0 0.171 0.307 0.144 0.000 0.000 0.000 3/11880 480.0 0.167 0.300 0.141 0.000 0.000 0.000 3/11880 490.0 0.164 0.294 0.138 0.000 0.000 0.000 3/11880 500.0 0.161 0.288 0.135 0.000 0.000 0.000 3/11880 510.0 0.158 0.282 0.132 0.000 0.000 0.000 3/11880 520.0 0.155 0.277 0.130 0.000 0.000 0.000 3/11880 530.0 0.152 0.272 0.127 0.000 0.000 0.000 3/11880 540.0 0.149 0.267 0.125 0.000 0.000 0.000 3/11880 550.0 0.146 0.262 0.123 0.000 0.000 0.000 3/11880 560.0 0.143 0.257 0.120 0.000 0.000 0.000 3/11880 570.0 0.141 0.253 0.118 0.000 0.000 0.000 3/11880 580.0 0.138 0.248 0.116 0.000 0.000 0.000 3/11880 590.0 0.136 0.244 0.114 0.000 0.000 0.000 3/11880 600.0 0.134 0.240 0.112 0.000 0.000 0.000 3/11880 610.0 0.132 0.236 0.110 0.000 0.000 0.000 3/11880 620.0 0.130 0.232 0.109 0.000 0.000 0.000 3/11880 630.0 0.127 0.228 0.107 0.000 0.000 0.000 3/11880 640.0 0.125 0.225 0.105 0.000 0.000 0.000 3/11880 650.0 0.124 0.221 0.104 0.000 0.000 0.000 3/11880 660.0 0.122 0.218 0.102 0.000 0.000 0.000 3/11880 670.0 0.120 0.215 0.101 0.000 0.000 0.000 3/11880 680.0 0.118 0.212 0.099 0.000 0.000 0.000 3/11880 690.0 0.116 0.209 0.098 0.000 0.000 0.000 3/11880 700.0 0.115 0.206 0.096 0.000 0.000 0.000 3/11880 710.0 0.113 0.203 0.095 0.000 0.000 0.000 3/11880 720.0 0.111 0.200 0.094 0.000 0.000 0.000 3/11880 730.0 0.110 0.197 0.092 0.000 0.000 0.000 3/11880 740.0 0.108 0.194 0.091 0.000 0.000 0.000 3/11880 750.0 0.107 0.192 0.090 0.000 0.000 0.000 3/11880 760.0 0.106 0.189 0.089 0.000 0.000 0.000 3/11880 770.0 0.104 0.187 0.087 0.000 0.000 0.000 3/11880 780.0 0.103 0.184 0.086 0.000 0.000 0.000 3/11880 790.0 0.102 0.182 0.085 0.000 0.000 0.000 3/11880 800.0 0.100 0.180 0.084 0.000 0.000 0.000 3/11880 810.0 0.099 0.178 0.083 0.000 0.000 0.000 3/11880 820.0 0.098 0.175 0.082 0.000 0.000 0.000 3/11880 830.0 0.097 0.173 0.081 0.000 0.000 0.000 3/11880 840.0 0.096 0.171 0.080 0.000 0.000 0.000 3/11880 850.0 0.094 0.169 0.079 0.000 0.000 0.000 3/11880 860.0 0.093 0.167 0.078 0.000 0.000 0.000 3/11880 870.0 0.092 0.165 0.077 0.000 0.000 0.000 3/11880 880.0 0.091 0.163 0.076 0.000 0.000 0.000 3/11880 890.0 0.090 0.162 0.076 0.000 0.000 0.000 3/11880 900.0 0.089 0.160 0.075 0.000 0.000 0.000 3/11880 910.0 0.088 0.158 0.074 0.000 0.000 0.000 3/11880 920.0 0.087 0.156 0.073 0.000 0.000 0.000 3/11880 930.0 0.086 0.155 0.072 0.000 0.000 0.000 3/11880 940.0 0.085 0.153 0.072 0.000 0.000 0.000 3/11880 950.0 0.084 0.151 0.071 0.000 0.000 0.000 3/11880 960.0 0.084 0.150 0.070 0.000 0.000 0.000 3/11880 970.0 0.083 0.148 0.069 0.000 0.000 0.000 3/11880 980.0 0.082 0.147 0.069 0.000 0.000 0.000 3/11880 990.0 0.081 0.145 0.068 0.000 0.000 0.000 3/11880 1000.0 0.080 0.144 0.067 0.000 0.000 0.000 3/11880 Thermal conductivity related properties were written into "kappa-m5113.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:22:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|