----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:44:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/ncm (138) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.546816770000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.546816770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.209320570000000 Atomic positions (fractional): *1 O 0.93165744428988 0.75260338467023 0.88107139959192 15.999 2 O 0.06834255571012 0.24739661532977 0.88107139959192 15.999 3 O 0.25260338467023 0.56834255571012 0.38107139959192 15.999 4 O 0.74739661532977 0.43165744428988 0.38107139959192 15.999 5 O 0.75260338467023 0.93165744428988 0.61892860040808 15.999 6 O 0.56834255571012 0.25260338467023 0.11892860040808 15.999 7 O 0.43165744428988 0.74739661532977 0.11892860040808 15.999 8 O 0.24739661532977 0.06834255571012 0.61892860040808 15.999 9 O 0.56834255571012 0.74739661532977 0.61892860040808 15.999 10 O 0.43165744428988 0.25260338467023 0.61892860040808 15.999 11 O 0.24739661532977 0.93165744428988 0.11892860040808 15.999 12 O 0.75260338467023 0.06834255571012 0.11892860040808 15.999 13 O 0.74739661532977 0.56834255571012 0.88107139959192 15.999 14 O 0.93165744428988 0.24739661532977 0.38107139959192 15.999 15 O 0.06834255571012 0.75260338467023 0.38107139959192 15.999 16 O 0.25260338467023 0.43165744428988 0.88107139959192 15.999 *17 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 18 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 19 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 20 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *21 O 0.31336881972916 0.81336881972916 0.55847971100831 15.999 22 O 0.68663118027084 0.81336881972916 0.05847971100831 15.999 23 O 0.31336881972916 0.18663118027084 0.05847971100831 15.999 24 O 0.68663118027084 0.18663118027084 0.55847971100831 15.999 25 O 0.81336881972916 0.68663118027084 0.44152028899169 15.999 26 O 0.18663118027084 0.31336881972916 0.44152028899169 15.999 27 O 0.81336881972916 0.31336881972916 0.94152028899169 15.999 28 O 0.18663118027084 0.68663118027084 0.94152028899169 15.999 *29 Se 0.12115832621929 0.62115832621929 0.21416195760025 78.960 30 Se 0.87884167378071 0.37884167378071 0.21416195760025 78.960 31 Se 0.12115832621929 0.37884167378071 0.71416195760026 78.960 32 Se 0.87884167378071 0.62115832621929 0.71416195760026 78.960 33 Se 0.62115832621929 0.12115832621929 0.28583804239974 78.960 34 Se 0.37884167378071 0.12115832621929 0.78583804239974 78.960 35 Se 0.62115832621929 0.87884167378071 0.78583804239974 78.960 36 Se 0.37884167378071 0.87884167378071 0.28583804239974 78.960 *37 Tb 0.87809839112859 0.12190160887141 0.75000000000000 158.925 38 Tb 0.37809839112859 0.37809839112859 0.25000000000000 158.925 39 Tb 0.62190160887141 0.62190160887141 0.25000000000000 158.925 40 Tb 0.12190160887141 0.87809839112859 0.75000000000000 158.925 41 Tb 0.62190160887141 0.37809839112859 0.75000000000000 158.925 42 Tb 0.12190160887141 0.12190160887141 0.25000000000000 158.925 43 Tb 0.87809839112859 0.87809839112859 0.25000000000000 158.925 44 Tb 0.37809839112859 0.62190160887141 0.75000000000000 158.925 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.546816770000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.546816770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.209320570000000 Atomic positions (fractional): *1 O 0.93165744428988 0.75260338467023 0.88107139959192 15.999 > 1 2 O 0.06834255571012 0.24739661532977 0.88107139959192 15.999 > 2 3 O 0.25260338467023 0.56834255571012 0.38107139959192 15.999 > 3 4 O 0.74739661532977 0.43165744428988 0.38107139959192 15.999 > 4 5 O 0.75260338467023 0.93165744428988 0.61892860040808 15.999 > 5 6 O 0.56834255571012 0.25260338467023 0.11892860040808 15.999 > 6 7 O 0.43165744428988 0.74739661532977 0.11892860040808 15.999 > 7 8 O 0.24739661532977 0.06834255571012 0.61892860040808 15.999 > 8 9 O 0.56834255571012 0.74739661532977 0.61892860040808 15.999 > 9 10 O 0.43165744428988 0.25260338467023 0.61892860040808 15.999 > 10 11 O 0.24739661532977 0.93165744428988 0.11892860040808 15.999 > 11 12 O 0.75260338467023 0.06834255571012 0.11892860040808 15.999 > 12 13 O 0.74739661532977 0.56834255571012 0.88107139959192 15.999 > 13 14 O 0.93165744428988 0.24739661532977 0.38107139959192 15.999 > 14 15 O 0.06834255571012 0.75260338467023 0.38107139959192 15.999 > 15 16 O 0.25260338467023 0.43165744428988 0.88107139959192 15.999 > 16 *17 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 17 18 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 18 19 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 19 20 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 20 *21 O 0.31336881972916 0.81336881972916 0.55847971100831 15.999 > 21 22 O 0.68663118027084 0.81336881972916 0.05847971100831 15.999 > 22 23 O 0.31336881972916 0.18663118027084 0.05847971100831 15.999 > 23 24 O 0.68663118027084 0.18663118027084 0.55847971100831 15.999 > 24 25 O 0.81336881972916 0.68663118027084 0.44152028899169 15.999 > 25 26 O 0.18663118027084 0.31336881972916 0.44152028899169 15.999 > 26 27 O 0.81336881972916 0.31336881972916 0.94152028899169 15.999 > 27 28 O 0.18663118027084 0.68663118027084 0.94152028899169 15.999 > 28 *29 Se 0.12115832621929 0.62115832621929 0.21416195760025 78.960 > 29 30 Se 0.87884167378071 0.37884167378071 0.21416195760025 78.960 > 30 31 Se 0.12115832621929 0.37884167378071 0.71416195760026 78.960 > 31 32 Se 0.87884167378071 0.62115832621929 0.71416195760026 78.960 > 32 33 Se 0.62115832621929 0.12115832621929 0.28583804239974 78.960 > 33 34 Se 0.37884167378071 0.12115832621929 0.78583804239974 78.960 > 34 35 Se 0.62115832621929 0.87884167378071 0.78583804239974 78.960 > 35 36 Se 0.37884167378071 0.87884167378071 0.28583804239974 78.960 > 36 *37 Tb 0.87809839112859 0.12190160887141 0.75000000000000 158.925 > 37 38 Tb 0.37809839112859 0.37809839112859 0.25000000000000 158.925 > 38 39 Tb 0.62190160887141 0.62190160887141 0.25000000000000 158.925 > 39 40 Tb 0.12190160887141 0.87809839112859 0.75000000000000 158.925 > 40 41 Tb 0.62190160887141 0.37809839112859 0.75000000000000 158.925 > 41 42 Tb 0.12190160887141 0.12190160887141 0.25000000000000 158.925 > 42 43 Tb 0.87809839112859 0.87809839112859 0.25000000000000 158.925 > 43 44 Tb 0.37809839112859 0.62190160887141 0.75000000000000 158.925 > 44 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.546816770000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.546816770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.627961710000001 Atomic positions (fractional): *1 O 0.93165744428988 0.75260338467023 0.29369046653064 15.999 > 1 2 O 0.93165744428988 0.75260338467023 0.62702379986397 15.999 > 1 3 O 0.93165744428988 0.75260338467023 0.96035713319731 15.999 > 1 4 O 0.06834255571012 0.24739661532977 0.29369046653064 15.999 > 2 5 O 0.06834255571012 0.24739661532977 0.62702379986397 15.999 > 2 6 O 0.06834255571012 0.24739661532977 0.96035713319731 15.999 > 2 7 O 0.25260338467023 0.56834255571012 0.12702379986397 15.999 > 3 8 O 0.25260338467023 0.56834255571012 0.46035713319731 15.999 > 3 9 O 0.25260338467023 0.56834255571012 0.79369046653064 15.999 > 3 10 O 0.74739661532977 0.43165744428988 0.12702379986397 15.999 > 4 11 O 0.74739661532977 0.43165744428988 0.46035713319731 15.999 > 4 12 O 0.74739661532977 0.43165744428988 0.79369046653064 15.999 > 4 13 O 0.75260338467023 0.93165744428988 0.20630953346936 15.999 > 5 14 O 0.75260338467023 0.93165744428988 0.53964286680269 15.999 > 5 15 O 0.75260338467023 0.93165744428988 0.87297620013603 15.999 > 5 16 O 0.56834255571012 0.25260338467023 0.03964286680269 15.999 > 6 17 O 0.56834255571012 0.25260338467023 0.37297620013603 15.999 > 6 18 O 0.56834255571012 0.25260338467023 0.70630953346936 15.999 > 6 19 O 0.43165744428988 0.74739661532977 0.03964286680269 15.999 > 7 20 O 0.43165744428988 0.74739661532977 0.37297620013603 15.999 > 7 21 O 0.43165744428988 0.74739661532977 0.70630953346936 15.999 > 7 22 O 0.24739661532977 0.06834255571012 0.20630953346936 15.999 > 8 23 O 0.24739661532977 0.06834255571012 0.53964286680269 15.999 > 8 24 O 0.24739661532977 0.06834255571012 0.87297620013603 15.999 > 8 25 O 0.56834255571012 0.74739661532977 0.20630953346936 15.999 > 9 26 O 0.56834255571012 0.74739661532977 0.53964286680269 15.999 > 9 27 O 0.56834255571012 0.74739661532977 0.87297620013603 15.999 > 9 28 O 0.43165744428988 0.25260338467023 0.20630953346936 15.999 > 10 29 O 0.43165744428988 0.25260338467023 0.53964286680269 15.999 > 10 30 O 0.43165744428988 0.25260338467023 0.87297620013603 15.999 > 10 31 O 0.24739661532977 0.93165744428988 0.03964286680269 15.999 > 11 32 O 0.24739661532977 0.93165744428988 0.37297620013603 15.999 > 11 33 O 0.24739661532977 0.93165744428988 0.70630953346936 15.999 > 11 34 O 0.75260338467023 0.06834255571012 0.03964286680269 15.999 > 12 35 O 0.75260338467023 0.06834255571012 0.37297620013603 15.999 > 12 36 O 0.75260338467023 0.06834255571012 0.70630953346936 15.999 > 12 37 O 0.74739661532977 0.56834255571012 0.29369046653064 15.999 > 13 38 O 0.74739661532977 0.56834255571012 0.62702379986397 15.999 > 13 39 O 0.74739661532977 0.56834255571012 0.96035713319731 15.999 > 13 40 O 0.93165744428988 0.24739661532977 0.12702379986397 15.999 > 14 41 O 0.93165744428988 0.24739661532977 0.46035713319731 15.999 > 14 42 O 0.93165744428988 0.24739661532977 0.79369046653064 15.999 > 14 43 O 0.06834255571012 0.75260338467023 0.12702379986397 15.999 > 15 44 O 0.06834255571012 0.75260338467023 0.46035713319731 15.999 > 15 45 O 0.06834255571012 0.75260338467023 0.79369046653064 15.999 > 15 46 O 0.25260338467023 0.43165744428988 0.29369046653064 15.999 > 16 47 O 0.25260338467023 0.43165744428988 0.62702379986397 15.999 > 16 48 O 0.25260338467023 0.43165744428988 0.96035713319731 15.999 > 16 *49 O 0.00000000000000 0.00000000000000 0.16666666666667 15.999 > 17 50 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 17 51 O 0.00000000000000 0.00000000000000 0.83333333333333 15.999 > 17 52 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 18 53 O 0.50000000000000 0.50000000000000 0.33333333333333 15.999 > 18 54 O 0.50000000000000 0.50000000000000 0.66666666666667 15.999 > 18 55 O 0.50000000000000 0.50000000000000 0.16666666666667 15.999 > 19 56 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 19 57 O 0.50000000000000 0.50000000000000 0.83333333333333 15.999 > 19 58 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 20 59 O 0.00000000000000 0.00000000000000 0.33333333333333 15.999 > 20 60 O 0.00000000000000 0.00000000000000 0.66666666666667 15.999 > 20 *61 O 0.31336881972916 0.81336881972916 0.18615990366944 15.999 > 21 62 O 0.31336881972916 0.81336881972916 0.51949323700277 15.999 > 21 63 O 0.31336881972916 0.81336881972916 0.85282657033610 15.999 > 21 64 O 0.68663118027084 0.81336881972916 0.01949323700277 15.999 > 22 65 O 0.68663118027084 0.81336881972916 0.35282657033610 15.999 > 22 66 O 0.68663118027084 0.81336881972916 0.68615990366944 15.999 > 22 67 O 0.31336881972916 0.18663118027084 0.01949323700277 15.999 > 23 68 O 0.31336881972916 0.18663118027084 0.35282657033610 15.999 > 23 69 O 0.31336881972916 0.18663118027084 0.68615990366944 15.999 > 23 70 O 0.68663118027084 0.18663118027084 0.18615990366944 15.999 > 24 71 O 0.68663118027084 0.18663118027084 0.51949323700277 15.999 > 24 72 O 0.68663118027084 0.18663118027084 0.85282657033610 15.999 > 24 73 O 0.81336881972916 0.68663118027084 0.14717342966390 15.999 > 25 74 O 0.81336881972916 0.68663118027084 0.48050676299723 15.999 > 25 75 O 0.81336881972916 0.68663118027084 0.81384009633056 15.999 > 25 76 O 0.18663118027084 0.31336881972916 0.14717342966390 15.999 > 26 77 O 0.18663118027084 0.31336881972916 0.48050676299723 15.999 > 26 78 O 0.18663118027084 0.31336881972916 0.81384009633056 15.999 > 26 79 O 0.81336881972916 0.31336881972916 0.31384009633056 15.999 > 27 80 O 0.81336881972916 0.31336881972916 0.64717342966390 15.999 > 27 81 O 0.81336881972916 0.31336881972916 0.98050676299723 15.999 > 27 82 O 0.18663118027084 0.68663118027084 0.31384009633056 15.999 > 28 83 O 0.18663118027084 0.68663118027084 0.64717342966390 15.999 > 28 84 O 0.18663118027084 0.68663118027084 0.98050676299723 15.999 > 28 *85 Se 0.12115832621929 0.62115832621929 0.07138731920008 78.960 > 29 86 Se 0.12115832621929 0.62115832621929 0.40472065253342 78.960 > 29 87 Se 0.12115832621929 0.62115832621929 0.73805398586675 78.960 > 29 88 Se 0.87884167378071 0.37884167378071 0.07138731920008 78.960 > 30 89 Se 0.87884167378071 0.37884167378071 0.40472065253342 78.960 > 30 90 Se 0.87884167378071 0.37884167378071 0.73805398586675 78.960 > 30 91 Se 0.12115832621929 0.37884167378071 0.23805398586675 78.960 > 31 92 Se 0.12115832621929 0.37884167378071 0.57138731920008 78.960 > 31 93 Se 0.12115832621929 0.37884167378071 0.90472065253342 78.960 > 31 94 Se 0.87884167378071 0.62115832621929 0.23805398586675 78.960 > 32 95 Se 0.87884167378071 0.62115832621929 0.57138731920008 78.960 > 32 96 Se 0.87884167378071 0.62115832621929 0.90472065253342 78.960 > 32 97 Se 0.62115832621929 0.12115832621929 0.09527934746658 78.960 > 33 98 Se 0.62115832621929 0.12115832621929 0.42861268079991 78.960 > 33 99 Se 0.62115832621929 0.12115832621929 0.76194601413325 78.960 > 33 100 Se 0.37884167378071 0.12115832621929 0.26194601413325 78.960 > 34 101 Se 0.37884167378071 0.12115832621929 0.59527934746658 78.960 > 34 102 Se 0.37884167378071 0.12115832621929 0.92861268079991 78.960 > 34 103 Se 0.62115832621929 0.87884167378071 0.26194601413325 78.960 > 35 104 Se 0.62115832621929 0.87884167378071 0.59527934746658 78.960 > 35 105 Se 0.62115832621929 0.87884167378071 0.92861268079991 78.960 > 35 106 Se 0.37884167378071 0.87884167378071 0.09527934746658 78.960 > 36 107 Se 0.37884167378071 0.87884167378071 0.42861268079991 78.960 > 36 108 Se 0.37884167378071 0.87884167378071 0.76194601413325 78.960 > 36 *109 Tb 0.87809839112859 0.12190160887141 0.25000000000000 158.925 > 37 110 Tb 0.87809839112859 0.12190160887141 0.58333333333333 158.925 > 37 111 Tb 0.87809839112859 0.12190160887141 0.91666666666667 158.925 > 37 112 Tb 0.37809839112859 0.37809839112859 0.08333333333333 158.925 > 38 113 Tb 0.37809839112859 0.37809839112859 0.41666666666667 158.925 > 38 114 Tb 0.37809839112859 0.37809839112859 0.75000000000000 158.925 > 38 115 Tb 0.62190160887141 0.62190160887141 0.08333333333333 158.925 > 39 116 Tb 0.62190160887141 0.62190160887141 0.41666666666667 158.925 > 39 117 Tb 0.62190160887141 0.62190160887141 0.75000000000000 158.925 > 39 118 Tb 0.12190160887141 0.87809839112859 0.25000000000000 158.925 > 40 119 Tb 0.12190160887141 0.87809839112859 0.58333333333333 158.925 > 40 120 Tb 0.12190160887141 0.87809839112859 0.91666666666667 158.925 > 40 121 Tb 0.62190160887141 0.37809839112859 0.25000000000000 158.925 > 41 122 Tb 0.62190160887141 0.37809839112859 0.58333333333333 158.925 > 41 123 Tb 0.62190160887141 0.37809839112859 0.91666666666667 158.925 > 41 124 Tb 0.12190160887141 0.12190160887141 0.08333333333333 158.925 > 42 125 Tb 0.12190160887141 0.12190160887141 0.41666666666667 158.925 > 42 126 Tb 0.12190160887141 0.12190160887141 0.75000000000000 158.925 > 42 127 Tb 0.87809839112859 0.87809839112859 0.08333333333333 158.925 > 43 128 Tb 0.87809839112859 0.87809839112859 0.41666666666667 158.925 > 43 129 Tb 0.87809839112859 0.87809839112859 0.75000000000000 158.925 > 43 130 Tb 0.37809839112859 0.62190160887141 0.25000000000000 158.925 > 44 131 Tb 0.37809839112859 0.62190160887141 0.58333333333333 158.925 > 44 132 Tb 0.37809839112859 0.62190160887141 0.91666666666667 158.925 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1855775 0.0000000 0.0000000 0.0000000 4.1855775 0.0000000 0.0000000 0.0000000 4.4543230 -------------------------- Born effective charges -------------------------- 1 O -1.6253513 -0.8624123 -0.4091964 -0.4061723 -2.2523972 -0.8148570 -0.2236895 -0.9407980 -1.8982125 2 O -1.6253513 -0.8624123 0.4091964 -0.4061723 -2.2523972 0.8148570 0.2236895 0.9407980 -1.8982125 3 O -2.2523972 0.4061723 -0.8148570 0.8624123 -1.6253513 0.4091964 -0.9407980 0.2236895 -1.8982125 4 O -2.2523972 0.4061723 0.8148570 0.8624123 -1.6253513 -0.4091964 0.9407980 -0.2236895 -1.8982125 5 O -2.2523972 -0.4061723 0.8148570 -0.8624123 -1.6253513 0.4091964 0.9407980 0.2236895 -1.8982125 6 O -1.6253513 0.8624123 -0.4091964 0.4061723 -2.2523972 0.8148570 -0.2236895 0.9407980 -1.8982125 7 O -1.6253513 0.8624123 0.4091964 0.4061723 -2.2523972 -0.8148570 0.2236895 -0.9407980 -1.8982125 8 O -2.2523972 -0.4061723 -0.8148570 -0.8624123 -1.6253513 -0.4091964 -0.9407980 -0.2236895 -1.8982125 9 O -1.6253513 -0.8624123 -0.4091964 -0.4061723 -2.2523972 -0.8148570 -0.2236895 -0.9407980 -1.8982125 10 O -1.6253513 -0.8624123 0.4091964 -0.4061723 -2.2523972 0.8148570 0.2236895 0.9407980 -1.8982125 11 O -2.2523972 0.4061723 -0.8148570 0.8624123 -1.6253513 0.4091964 -0.9407980 0.2236895 -1.8982125 12 O -2.2523972 0.4061723 0.8148570 0.8624123 -1.6253513 -0.4091964 0.9407980 -0.2236895 -1.8982125 13 O -2.2523972 -0.4061723 0.8148570 -0.8624123 -1.6253513 0.4091964 0.9407980 0.2236895 -1.8982125 14 O -1.6253513 0.8624123 -0.4091964 0.4061723 -2.2523972 0.8148570 -0.2236895 0.9407980 -1.8982125 15 O -1.6253513 0.8624123 0.4091964 0.4061723 -2.2523972 -0.8148570 0.2236895 -0.9407980 -1.8982125 16 O -2.2523972 -0.4061723 -0.8148570 -0.8624123 -1.6253513 -0.4091964 -0.9407980 -0.2236895 -1.8982125 17 O -2.7332361 0.0083134 0.0000000 -0.0083134 -2.7332361 -0.0000000 0.0000000 -0.0000000 -2.7003743 18 O -2.7332361 0.0083134 0.0000000 -0.0083134 -2.7332361 -0.0000000 0.0000000 -0.0000000 -2.7003743 19 O -2.7332361 -0.0083134 0.0000000 0.0083134 -2.7332361 -0.0000000 0.0000000 -0.0000000 -2.7003743 20 O -2.7332361 -0.0083134 0.0000000 0.0083134 -2.7332361 -0.0000000 0.0000000 -0.0000000 -2.7003743 21 O -1.6744228 0.0099535 0.5247993 0.0099535 -1.6744228 0.5247993 0.8922304 0.8922304 -2.5971382 22 O -1.6744228 -0.0099535 -0.5247993 -0.0099535 -1.6744228 0.5247993 -0.8922304 0.8922304 -2.5971382 23 O -1.6744228 -0.0099535 0.5247993 -0.0099535 -1.6744228 -0.5247993 0.8922304 -0.8922304 -2.5971382 24 O -1.6744228 0.0099535 -0.5247993 0.0099535 -1.6744228 -0.5247993 -0.8922304 -0.8922304 -2.5971382 25 O -1.6744228 -0.0099535 -0.5247993 -0.0099535 -1.6744228 0.5247993 -0.8922304 0.8922304 -2.5971382 26 O -1.6744228 -0.0099535 0.5247993 -0.0099535 -1.6744228 -0.5247993 0.8922304 -0.8922304 -2.5971382 27 O -1.6744228 0.0099535 -0.5247993 0.0099535 -1.6744228 -0.5247993 -0.8922304 -0.8922304 -2.5971382 28 O -1.6744228 0.0099535 0.5247993 0.0099535 -1.6744228 0.5247993 0.8922304 0.8922304 -2.5971382 29 Se 2.6922239 -0.9523894 -0.1456651 -0.9523894 2.6922239 -0.1456651 -0.1593920 -0.1593920 3.4136832 30 Se 2.6922239 -0.9523894 0.1456651 -0.9523894 2.6922239 0.1456651 0.1593920 0.1593920 3.4136832 31 Se 2.6922239 0.9523894 -0.1456651 0.9523894 2.6922239 0.1456651 -0.1593920 0.1593920 3.4136832 32 Se 2.6922239 0.9523894 0.1456651 0.9523894 2.6922239 -0.1456651 0.1593920 -0.1593920 3.4136832 33 Se 2.6922239 -0.9523894 0.1456651 -0.9523894 2.6922239 0.1456651 0.1593920 0.1593920 3.4136832 34 Se 2.6922239 0.9523894 -0.1456651 0.9523894 2.6922239 0.1456651 -0.1593920 0.1593920 3.4136832 35 Se 2.6922239 0.9523894 0.1456651 0.9523894 2.6922239 -0.1456651 0.1593920 -0.1593920 3.4136832 36 Se 2.6922239 -0.9523894 -0.1456651 -0.9523894 2.6922239 -0.1456651 -0.1593920 -0.1593920 3.4136832 37 Tb 4.2265654 -0.1885683 0.1256858 -0.1885683 4.2265654 0.1256858 -0.1754200 -0.1754200 4.3300671 38 Tb 4.2265654 0.1885683 -0.1256858 0.1885683 4.2265654 0.1256858 0.1754200 -0.1754200 4.3300671 39 Tb 4.2265654 0.1885683 0.1256858 0.1885683 4.2265654 -0.1256858 -0.1754200 0.1754200 4.3300671 40 Tb 4.2265654 -0.1885683 -0.1256858 -0.1885683 4.2265654 -0.1256858 0.1754200 0.1754200 4.3300671 41 Tb 4.2265654 -0.1885683 0.1256858 -0.1885683 4.2265654 0.1256858 -0.1754200 -0.1754200 4.3300671 42 Tb 4.2265654 0.1885683 -0.1256858 0.1885683 4.2265654 0.1256858 0.1754200 -0.1754200 4.3300671 43 Tb 4.2265654 0.1885683 0.1256858 0.1885683 4.2265654 -0.1256858 -0.1754200 0.1754200 4.3300671 44 Tb 4.2265654 -0.1885683 -0.1256858 -0.1885683 4.2265654 -0.1256858 0.1754200 0.1754200 4.3300671 ---------------------------------------------------------------------------- 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: 396/396 Permutation basis: 26466/26466 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1747 Number of blocks in projector: 1747 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 720 Use submatrix version of eigh solver. (1) Block: 500 / 720 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 720 / 720 (1) 214 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 410 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 386 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 231 Use standard eigh solver. Tree of FC basis block matrices: - (1747, 1720), data: False |-- (231, 226), data: True |-- (386, 380), data: True |-- (410, 404), data: True |-- (720, 710), data: False |-- (720, 6), data: (720, 16) @ (16, 6) |-- (220, 214), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True ----- Solver_atoms: 1 -- 132 / 132 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 400 - Time: 3.365 Solver_block: 200 / 400 - Time: 3.895 Solver_block: 300 / 400 - Time: 3.530 Solver_block: 400 / 400 - Time: 3.389 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.256 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 396/396 Permutation basis: 26466/26466 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1747 Number of blocks in projector: 1747 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 720 Use submatrix version of eigh solver. (1) Block: 500 / 720 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 720 / 720 (1) 214 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 410 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 386 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 231 Use standard eigh solver. Tree of FC basis block matrices: - (1747, 1720), data: False |-- (231, 226), data: True |-- (386, 380), data: True |-- (410, 404), data: True |-- (720, 710), data: False |-- (720, 6), data: (720, 16) @ (16, 6) |-- (220, 214), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) 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 08:45:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:45:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/ncm (138) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.546816770000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.546816770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.209320570000000 Atomic positions (fractional): 1 O 0.93165744428988 0.75260338467023 0.88107139959192 15.999 2 O 0.06834255571012 0.24739661532977 0.88107139959192 15.999 3 O 0.25260338467023 0.56834255571012 0.38107139959192 15.999 4 O 0.74739661532977 0.43165744428988 0.38107139959192 15.999 5 O 0.75260338467023 0.93165744428988 0.61892860040808 15.999 6 O 0.56834255571012 0.25260338467023 0.11892860040808 15.999 7 O 0.43165744428988 0.74739661532977 0.11892860040808 15.999 8 O 0.24739661532977 0.06834255571012 0.61892860040808 15.999 9 O 0.56834255571012 0.74739661532977 0.61892860040808 15.999 10 O 0.43165744428988 0.25260338467023 0.61892860040808 15.999 11 O 0.24739661532977 0.93165744428988 0.11892860040808 15.999 12 O 0.75260338467023 0.06834255571012 0.11892860040808 15.999 13 O 0.74739661532977 0.56834255571012 0.88107139959192 15.999 14 O 0.93165744428988 0.24739661532977 0.38107139959192 15.999 15 O 0.06834255571012 0.75260338467023 0.38107139959192 15.999 16 O 0.25260338467023 0.43165744428988 0.88107139959192 15.999 17 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 18 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 19 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 20 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 21 O 0.31336881972916 0.81336881972916 0.55847971100831 15.999 22 O 0.68663118027084 0.81336881972916 0.05847971100831 15.999 23 O 0.31336881972916 0.18663118027084 0.05847971100831 15.999 24 O 0.68663118027084 0.18663118027084 0.55847971100831 15.999 25 O 0.81336881972916 0.68663118027084 0.44152028899169 15.999 26 O 0.18663118027084 0.31336881972916 0.44152028899169 15.999 27 O 0.81336881972916 0.31336881972916 0.94152028899169 15.999 28 O 0.18663118027084 0.68663118027084 0.94152028899169 15.999 29 Se 0.12115832621929 0.62115832621929 0.21416195760025 78.960 30 Se 0.87884167378071 0.37884167378071 0.21416195760025 78.960 31 Se 0.12115832621929 0.37884167378071 0.71416195760026 78.960 32 Se 0.87884167378071 0.62115832621929 0.71416195760026 78.960 33 Se 0.62115832621929 0.12115832621929 0.28583804239974 78.960 34 Se 0.37884167378071 0.12115832621929 0.78583804239974 78.960 35 Se 0.62115832621929 0.87884167378071 0.78583804239974 78.960 36 Se 0.37884167378071 0.87884167378071 0.28583804239974 78.960 37 Tb 0.87809839112859 0.12190160887141 0.75000000000000 158.925 38 Tb 0.37809839112859 0.37809839112859 0.25000000000000 158.925 39 Tb 0.62190160887141 0.62190160887141 0.25000000000000 158.925 40 Tb 0.12190160887141 0.87809839112859 0.75000000000000 158.925 41 Tb 0.62190160887141 0.37809839112859 0.75000000000000 158.925 42 Tb 0.12190160887141 0.12190160887141 0.25000000000000 158.925 43 Tb 0.87809839112859 0.87809839112859 0.25000000000000 158.925 44 Tb 0.37809839112859 0.62190160887141 0.75000000000000 158.925 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.546816770000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.546816770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.627961710000001 Atomic positions (fractional): 1 O 0.93165744428988 0.75260338467023 0.29369046653064 15.999 > 1 2 O 0.93165744428988 0.75260338467023 0.62702379986397 15.999 > 1 3 O 0.93165744428988 0.75260338467023 0.96035713319731 15.999 > 1 4 O 0.06834255571012 0.24739661532977 0.29369046653064 15.999 > 4 5 O 0.06834255571012 0.24739661532977 0.62702379986397 15.999 > 4 6 O 0.06834255571012 0.24739661532977 0.96035713319731 15.999 > 4 7 O 0.25260338467023 0.56834255571012 0.12702379986397 15.999 > 7 8 O 0.25260338467023 0.56834255571012 0.46035713319731 15.999 > 7 9 O 0.25260338467023 0.56834255571012 0.79369046653064 15.999 > 7 10 O 0.74739661532977 0.43165744428988 0.12702379986397 15.999 > 10 11 O 0.74739661532977 0.43165744428988 0.46035713319731 15.999 > 10 12 O 0.74739661532977 0.43165744428988 0.79369046653064 15.999 > 10 13 O 0.75260338467023 0.93165744428988 0.20630953346936 15.999 > 13 14 O 0.75260338467023 0.93165744428988 0.53964286680269 15.999 > 13 15 O 0.75260338467023 0.93165744428988 0.87297620013603 15.999 > 13 16 O 0.56834255571012 0.25260338467023 0.03964286680269 15.999 > 16 17 O 0.56834255571012 0.25260338467023 0.37297620013603 15.999 > 16 18 O 0.56834255571012 0.25260338467023 0.70630953346936 15.999 > 16 19 O 0.43165744428988 0.74739661532977 0.03964286680269 15.999 > 19 20 O 0.43165744428988 0.74739661532977 0.37297620013603 15.999 > 19 21 O 0.43165744428988 0.74739661532977 0.70630953346936 15.999 > 19 22 O 0.24739661532977 0.06834255571012 0.20630953346936 15.999 > 22 23 O 0.24739661532977 0.06834255571012 0.53964286680269 15.999 > 22 24 O 0.24739661532977 0.06834255571012 0.87297620013603 15.999 > 22 25 O 0.56834255571012 0.74739661532977 0.20630953346936 15.999 > 25 26 O 0.56834255571012 0.74739661532977 0.53964286680269 15.999 > 25 27 O 0.56834255571012 0.74739661532977 0.87297620013603 15.999 > 25 28 O 0.43165744428988 0.25260338467023 0.20630953346936 15.999 > 28 29 O 0.43165744428988 0.25260338467023 0.53964286680269 15.999 > 28 30 O 0.43165744428988 0.25260338467023 0.87297620013603 15.999 > 28 31 O 0.24739661532977 0.93165744428988 0.03964286680269 15.999 > 31 32 O 0.24739661532977 0.93165744428988 0.37297620013603 15.999 > 31 33 O 0.24739661532977 0.93165744428988 0.70630953346936 15.999 > 31 34 O 0.75260338467023 0.06834255571012 0.03964286680269 15.999 > 34 35 O 0.75260338467023 0.06834255571012 0.37297620013603 15.999 > 34 36 O 0.75260338467023 0.06834255571012 0.70630953346936 15.999 > 34 37 O 0.74739661532977 0.56834255571012 0.29369046653064 15.999 > 37 38 O 0.74739661532977 0.56834255571012 0.62702379986397 15.999 > 37 39 O 0.74739661532977 0.56834255571012 0.96035713319731 15.999 > 37 40 O 0.93165744428988 0.24739661532977 0.12702379986397 15.999 > 40 41 O 0.93165744428988 0.24739661532977 0.46035713319731 15.999 > 40 42 O 0.93165744428988 0.24739661532977 0.79369046653064 15.999 > 40 43 O 0.06834255571012 0.75260338467023 0.12702379986397 15.999 > 43 44 O 0.06834255571012 0.75260338467023 0.46035713319731 15.999 > 43 45 O 0.06834255571012 0.75260338467023 0.79369046653064 15.999 > 43 46 O 0.25260338467023 0.43165744428988 0.29369046653064 15.999 > 46 47 O 0.25260338467023 0.43165744428988 0.62702379986397 15.999 > 46 48 O 0.25260338467023 0.43165744428988 0.96035713319731 15.999 > 46 49 O 0.00000000000000 0.00000000000000 0.16666666666667 15.999 > 49 50 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 49 51 O 0.00000000000000 0.00000000000000 0.83333333333333 15.999 > 49 52 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 52 53 O 0.50000000000000 0.50000000000000 0.33333333333333 15.999 > 52 54 O 0.50000000000000 0.50000000000000 0.66666666666667 15.999 > 52 55 O 0.50000000000000 0.50000000000000 0.16666666666667 15.999 > 55 56 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 55 57 O 0.50000000000000 0.50000000000000 0.83333333333333 15.999 > 55 58 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 58 59 O 0.00000000000000 0.00000000000000 0.33333333333333 15.999 > 58 60 O 0.00000000000000 0.00000000000000 0.66666666666667 15.999 > 58 61 O 0.31336881972916 0.81336881972916 0.18615990366944 15.999 > 61 62 O 0.31336881972916 0.81336881972916 0.51949323700277 15.999 > 61 63 O 0.31336881972916 0.81336881972916 0.85282657033610 15.999 > 61 64 O 0.68663118027084 0.81336881972916 0.01949323700277 15.999 > 64 65 O 0.68663118027084 0.81336881972916 0.35282657033610 15.999 > 64 66 O 0.68663118027084 0.81336881972916 0.68615990366944 15.999 > 64 67 O 0.31336881972916 0.18663118027084 0.01949323700277 15.999 > 67 68 O 0.31336881972916 0.18663118027084 0.35282657033610 15.999 > 67 69 O 0.31336881972916 0.18663118027084 0.68615990366944 15.999 > 67 70 O 0.68663118027084 0.18663118027084 0.18615990366944 15.999 > 70 71 O 0.68663118027084 0.18663118027084 0.51949323700277 15.999 > 70 72 O 0.68663118027084 0.18663118027084 0.85282657033610 15.999 > 70 73 O 0.81336881972916 0.68663118027084 0.14717342966390 15.999 > 73 74 O 0.81336881972916 0.68663118027084 0.48050676299723 15.999 > 73 75 O 0.81336881972916 0.68663118027084 0.81384009633056 15.999 > 73 76 O 0.18663118027084 0.31336881972916 0.14717342966390 15.999 > 76 77 O 0.18663118027084 0.31336881972916 0.48050676299723 15.999 > 76 78 O 0.18663118027084 0.31336881972916 0.81384009633056 15.999 > 76 79 O 0.81336881972916 0.31336881972916 0.31384009633056 15.999 > 79 80 O 0.81336881972916 0.31336881972916 0.64717342966390 15.999 > 79 81 O 0.81336881972916 0.31336881972916 0.98050676299723 15.999 > 79 82 O 0.18663118027084 0.68663118027084 0.31384009633056 15.999 > 82 83 O 0.18663118027084 0.68663118027084 0.64717342966390 15.999 > 82 84 O 0.18663118027084 0.68663118027084 0.98050676299723 15.999 > 82 85 Se 0.12115832621929 0.62115832621929 0.07138731920008 78.960 > 85 86 Se 0.12115832621929 0.62115832621929 0.40472065253342 78.960 > 85 87 Se 0.12115832621929 0.62115832621929 0.73805398586675 78.960 > 85 88 Se 0.87884167378071 0.37884167378071 0.07138731920008 78.960 > 88 89 Se 0.87884167378071 0.37884167378071 0.40472065253342 78.960 > 88 90 Se 0.87884167378071 0.37884167378071 0.73805398586675 78.960 > 88 91 Se 0.12115832621929 0.37884167378071 0.23805398586675 78.960 > 91 92 Se 0.12115832621929 0.37884167378071 0.57138731920008 78.960 > 91 93 Se 0.12115832621929 0.37884167378071 0.90472065253342 78.960 > 91 94 Se 0.87884167378071 0.62115832621929 0.23805398586675 78.960 > 94 95 Se 0.87884167378071 0.62115832621929 0.57138731920008 78.960 > 94 96 Se 0.87884167378071 0.62115832621929 0.90472065253342 78.960 > 94 97 Se 0.62115832621929 0.12115832621929 0.09527934746658 78.960 > 97 98 Se 0.62115832621929 0.12115832621929 0.42861268079991 78.960 > 97 99 Se 0.62115832621929 0.12115832621929 0.76194601413325 78.960 > 97 100 Se 0.37884167378071 0.12115832621929 0.26194601413325 78.960 > 100 101 Se 0.37884167378071 0.12115832621929 0.59527934746658 78.960 > 100 102 Se 0.37884167378071 0.12115832621929 0.92861268079991 78.960 > 100 103 Se 0.62115832621929 0.87884167378071 0.26194601413325 78.960 > 103 104 Se 0.62115832621929 0.87884167378071 0.59527934746658 78.960 > 103 105 Se 0.62115832621929 0.87884167378071 0.92861268079991 78.960 > 103 106 Se 0.37884167378071 0.87884167378071 0.09527934746658 78.960 > 106 107 Se 0.37884167378071 0.87884167378071 0.42861268079991 78.960 > 106 108 Se 0.37884167378071 0.87884167378071 0.76194601413325 78.960 > 106 109 Tb 0.87809839112859 0.12190160887141 0.25000000000000 158.925 > 109 110 Tb 0.87809839112859 0.12190160887141 0.58333333333333 158.925 > 109 111 Tb 0.87809839112859 0.12190160887141 0.91666666666667 158.925 > 109 112 Tb 0.37809839112859 0.37809839112859 0.08333333333333 158.925 > 112 113 Tb 0.37809839112859 0.37809839112859 0.41666666666667 158.925 > 112 114 Tb 0.37809839112859 0.37809839112859 0.75000000000000 158.925 > 112 115 Tb 0.62190160887141 0.62190160887141 0.08333333333333 158.925 > 115 116 Tb 0.62190160887141 0.62190160887141 0.41666666666667 158.925 > 115 117 Tb 0.62190160887141 0.62190160887141 0.75000000000000 158.925 > 115 118 Tb 0.12190160887141 0.87809839112859 0.25000000000000 158.925 > 118 119 Tb 0.12190160887141 0.87809839112859 0.58333333333333 158.925 > 118 120 Tb 0.12190160887141 0.87809839112859 0.91666666666667 158.925 > 118 121 Tb 0.62190160887141 0.37809839112859 0.25000000000000 158.925 > 121 122 Tb 0.62190160887141 0.37809839112859 0.58333333333333 158.925 > 121 123 Tb 0.62190160887141 0.37809839112859 0.91666666666667 158.925 > 121 124 Tb 0.12190160887141 0.12190160887141 0.08333333333333 158.925 > 124 125 Tb 0.12190160887141 0.12190160887141 0.41666666666667 158.925 > 124 126 Tb 0.12190160887141 0.12190160887141 0.75000000000000 158.925 > 124 127 Tb 0.87809839112859 0.87809839112859 0.08333333333333 158.925 > 127 128 Tb 0.87809839112859 0.87809839112859 0.41666666666667 158.925 > 127 129 Tb 0.87809839112859 0.87809839112859 0.75000000000000 158.925 > 127 130 Tb 0.37809839112859 0.62190160887141 0.25000000000000 158.925 > 130 131 Tb 0.37809839112859 0.62190160887141 0.58333333333333 158.925 > 130 132 Tb 0.37809839112859 0.62190160887141 0.91666666666667 158.925 > 130 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1855775 0.0000000 0.0000000 0.0000000 4.1855775 0.0000000 0.0000000 0.0000000 4.4543230 -------------------------- Born effective charges -------------------------- 1 O -1.6253513 -0.8624123 -0.4091964 -0.4061723 -2.2523972 -0.8148570 -0.2236895 -0.9407980 -1.8982125 2 O -1.6253513 -0.8624123 0.4091964 -0.4061723 -2.2523972 0.8148570 0.2236895 0.9407980 -1.8982125 3 O -2.2523972 0.4061723 -0.8148570 0.8624123 -1.6253513 0.4091964 -0.9407980 0.2236895 -1.8982125 4 O -2.2523972 0.4061723 0.8148570 0.8624123 -1.6253513 -0.4091964 0.9407980 -0.2236895 -1.8982125 5 O -2.2523972 -0.4061723 0.8148570 -0.8624123 -1.6253513 0.4091964 0.9407980 0.2236895 -1.8982125 6 O -1.6253513 0.8624123 -0.4091964 0.4061723 -2.2523972 0.8148570 -0.2236895 0.9407980 -1.8982125 7 O -1.6253513 0.8624123 0.4091964 0.4061723 -2.2523972 -0.8148570 0.2236895 -0.9407980 -1.8982125 8 O -2.2523972 -0.4061723 -0.8148570 -0.8624123 -1.6253513 -0.4091964 -0.9407980 -0.2236895 -1.8982125 9 O -1.6253513 -0.8624123 -0.4091964 -0.4061723 -2.2523972 -0.8148570 -0.2236895 -0.9407980 -1.8982125 10 O -1.6253513 -0.8624123 0.4091964 -0.4061723 -2.2523972 0.8148570 0.2236895 0.9407980 -1.8982125 11 O -2.2523972 0.4061723 -0.8148570 0.8624123 -1.6253513 0.4091964 -0.9407980 0.2236895 -1.8982125 12 O -2.2523972 0.4061723 0.8148570 0.8624123 -1.6253513 -0.4091964 0.9407980 -0.2236895 -1.8982125 13 O -2.2523972 -0.4061723 0.8148570 -0.8624123 -1.6253513 0.4091964 0.9407980 0.2236895 -1.8982125 14 O -1.6253513 0.8624123 -0.4091964 0.4061723 -2.2523972 0.8148570 -0.2236895 0.9407980 -1.8982125 15 O -1.6253513 0.8624123 0.4091964 0.4061723 -2.2523972 -0.8148570 0.2236895 -0.9407980 -1.8982125 16 O -2.2523972 -0.4061723 -0.8148570 -0.8624123 -1.6253513 -0.4091964 -0.9407980 -0.2236895 -1.8982125 17 O -2.7332361 0.0083134 0.0000000 -0.0083134 -2.7332361 -0.0000000 0.0000000 -0.0000000 -2.7003743 18 O -2.7332361 0.0083134 0.0000000 -0.0083134 -2.7332361 -0.0000000 0.0000000 -0.0000000 -2.7003743 19 O -2.7332361 -0.0083134 0.0000000 0.0083134 -2.7332361 -0.0000000 0.0000000 -0.0000000 -2.7003743 20 O -2.7332361 -0.0083134 0.0000000 0.0083134 -2.7332361 -0.0000000 0.0000000 -0.0000000 -2.7003743 21 O -1.6744228 0.0099535 0.5247993 0.0099535 -1.6744228 0.5247993 0.8922304 0.8922304 -2.5971382 22 O -1.6744228 -0.0099535 -0.5247993 -0.0099535 -1.6744228 0.5247993 -0.8922304 0.8922304 -2.5971382 23 O -1.6744228 -0.0099535 0.5247993 -0.0099535 -1.6744228 -0.5247993 0.8922304 -0.8922304 -2.5971382 24 O -1.6744228 0.0099535 -0.5247993 0.0099535 -1.6744228 -0.5247993 -0.8922304 -0.8922304 -2.5971382 25 O -1.6744228 -0.0099535 -0.5247993 -0.0099535 -1.6744228 0.5247993 -0.8922304 0.8922304 -2.5971382 26 O -1.6744228 -0.0099535 0.5247993 -0.0099535 -1.6744228 -0.5247993 0.8922304 -0.8922304 -2.5971382 27 O -1.6744228 0.0099535 -0.5247993 0.0099535 -1.6744228 -0.5247993 -0.8922304 -0.8922304 -2.5971382 28 O -1.6744228 0.0099535 0.5247993 0.0099535 -1.6744228 0.5247993 0.8922304 0.8922304 -2.5971382 29 Se 2.6922239 -0.9523894 -0.1456651 -0.9523894 2.6922239 -0.1456651 -0.1593920 -0.1593920 3.4136832 30 Se 2.6922239 -0.9523894 0.1456651 -0.9523894 2.6922239 0.1456651 0.1593920 0.1593920 3.4136832 31 Se 2.6922239 0.9523894 -0.1456651 0.9523894 2.6922239 0.1456651 -0.1593920 0.1593920 3.4136832 32 Se 2.6922239 0.9523894 0.1456651 0.9523894 2.6922239 -0.1456651 0.1593920 -0.1593920 3.4136832 33 Se 2.6922239 -0.9523894 0.1456651 -0.9523894 2.6922239 0.1456651 0.1593920 0.1593920 3.4136832 34 Se 2.6922239 0.9523894 -0.1456651 0.9523894 2.6922239 0.1456651 -0.1593920 0.1593920 3.4136832 35 Se 2.6922239 0.9523894 0.1456651 0.9523894 2.6922239 -0.1456651 0.1593920 -0.1593920 3.4136832 36 Se 2.6922239 -0.9523894 -0.1456651 -0.9523894 2.6922239 -0.1456651 -0.1593920 -0.1593920 3.4136832 37 Tb 4.2265654 -0.1885683 0.1256858 -0.1885683 4.2265654 0.1256858 -0.1754200 -0.1754200 4.3300671 38 Tb 4.2265654 0.1885683 -0.1256858 0.1885683 4.2265654 0.1256858 0.1754200 -0.1754200 4.3300671 39 Tb 4.2265654 0.1885683 0.1256858 0.1885683 4.2265654 -0.1256858 -0.1754200 0.1754200 4.3300671 40 Tb 4.2265654 -0.1885683 -0.1256858 -0.1885683 4.2265654 -0.1256858 0.1754200 0.1754200 4.3300671 41 Tb 4.2265654 -0.1885683 0.1256858 -0.1885683 4.2265654 0.1256858 -0.1754200 -0.1754200 4.3300671 42 Tb 4.2265654 0.1885683 -0.1256858 0.1885683 4.2265654 0.1256858 0.1754200 -0.1754200 4.3300671 43 Tb 4.2265654 0.1885683 0.1256858 0.1885683 4.2265654 -0.1256858 -0.1754200 0.1754200 4.3300671 44 Tb 4.2265654 -0.1885683 -0.1256858 -0.1885683 4.2265654 -0.1256858 0.1754200 0.1754200 4.3300671 ---------------------------------------------------------------------------- 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 85, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) 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 08:45:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:45:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/ncm (138) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.546816770000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.546816770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.209320570000000 Atomic positions (fractional): 1 O 0.93165744428988 0.75260338467023 0.88107139959192 15.999 2 O 0.06834255571012 0.24739661532977 0.88107139959192 15.999 3 O 0.25260338467023 0.56834255571012 0.38107139959192 15.999 4 O 0.74739661532977 0.43165744428988 0.38107139959192 15.999 5 O 0.75260338467023 0.93165744428988 0.61892860040808 15.999 6 O 0.56834255571012 0.25260338467023 0.11892860040808 15.999 7 O 0.43165744428988 0.74739661532977 0.11892860040808 15.999 8 O 0.24739661532977 0.06834255571012 0.61892860040808 15.999 9 O 0.56834255571012 0.74739661532977 0.61892860040808 15.999 10 O 0.43165744428988 0.25260338467023 0.61892860040808 15.999 11 O 0.24739661532977 0.93165744428988 0.11892860040808 15.999 12 O 0.75260338467023 0.06834255571012 0.11892860040808 15.999 13 O 0.74739661532977 0.56834255571012 0.88107139959192 15.999 14 O 0.93165744428988 0.24739661532977 0.38107139959192 15.999 15 O 0.06834255571012 0.75260338467023 0.38107139959192 15.999 16 O 0.25260338467023 0.43165744428988 0.88107139959192 15.999 17 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 18 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 19 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 20 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 21 O 0.31336881972916 0.81336881972916 0.55847971100831 15.999 22 O 0.68663118027084 0.81336881972916 0.05847971100831 15.999 23 O 0.31336881972916 0.18663118027084 0.05847971100831 15.999 24 O 0.68663118027084 0.18663118027084 0.55847971100831 15.999 25 O 0.81336881972916 0.68663118027084 0.44152028899169 15.999 26 O 0.18663118027084 0.31336881972916 0.44152028899169 15.999 27 O 0.81336881972916 0.31336881972916 0.94152028899169 15.999 28 O 0.18663118027084 0.68663118027084 0.94152028899169 15.999 29 Se 0.12115832621929 0.62115832621929 0.21416195760025 78.960 30 Se 0.87884167378071 0.37884167378071 0.21416195760025 78.960 31 Se 0.12115832621929 0.37884167378071 0.71416195760026 78.960 32 Se 0.87884167378071 0.62115832621929 0.71416195760026 78.960 33 Se 0.62115832621929 0.12115832621929 0.28583804239974 78.960 34 Se 0.37884167378071 0.12115832621929 0.78583804239974 78.960 35 Se 0.62115832621929 0.87884167378071 0.78583804239974 78.960 36 Se 0.37884167378071 0.87884167378071 0.28583804239974 78.960 37 Tb 0.87809839112859 0.12190160887141 0.75000000000000 158.925 38 Tb 0.37809839112859 0.37809839112859 0.25000000000000 158.925 39 Tb 0.62190160887141 0.62190160887141 0.25000000000000 158.925 40 Tb 0.12190160887141 0.87809839112859 0.75000000000000 158.925 41 Tb 0.62190160887141 0.37809839112859 0.75000000000000 158.925 42 Tb 0.12190160887141 0.12190160887141 0.25000000000000 158.925 43 Tb 0.87809839112859 0.87809839112859 0.25000000000000 158.925 44 Tb 0.37809839112859 0.62190160887141 0.75000000000000 158.925 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.546816770000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.546816770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.627961710000001 Atomic positions (fractional): 1 O 0.93165744428988 0.75260338467023 0.29369046653064 15.999 > 1 2 O 0.93165744428988 0.75260338467023 0.62702379986397 15.999 > 1 3 O 0.93165744428988 0.75260338467023 0.96035713319731 15.999 > 1 4 O 0.06834255571012 0.24739661532977 0.29369046653064 15.999 > 4 5 O 0.06834255571012 0.24739661532977 0.62702379986397 15.999 > 4 6 O 0.06834255571012 0.24739661532977 0.96035713319731 15.999 > 4 7 O 0.25260338467023 0.56834255571012 0.12702379986397 15.999 > 7 8 O 0.25260338467023 0.56834255571012 0.46035713319731 15.999 > 7 9 O 0.25260338467023 0.56834255571012 0.79369046653064 15.999 > 7 10 O 0.74739661532977 0.43165744428988 0.12702379986397 15.999 > 10 11 O 0.74739661532977 0.43165744428988 0.46035713319731 15.999 > 10 12 O 0.74739661532977 0.43165744428988 0.79369046653064 15.999 > 10 13 O 0.75260338467023 0.93165744428988 0.20630953346936 15.999 > 13 14 O 0.75260338467023 0.93165744428988 0.53964286680269 15.999 > 13 15 O 0.75260338467023 0.93165744428988 0.87297620013603 15.999 > 13 16 O 0.56834255571012 0.25260338467023 0.03964286680269 15.999 > 16 17 O 0.56834255571012 0.25260338467023 0.37297620013603 15.999 > 16 18 O 0.56834255571012 0.25260338467023 0.70630953346936 15.999 > 16 19 O 0.43165744428988 0.74739661532977 0.03964286680269 15.999 > 19 20 O 0.43165744428988 0.74739661532977 0.37297620013603 15.999 > 19 21 O 0.43165744428988 0.74739661532977 0.70630953346936 15.999 > 19 22 O 0.24739661532977 0.06834255571012 0.20630953346936 15.999 > 22 23 O 0.24739661532977 0.06834255571012 0.53964286680269 15.999 > 22 24 O 0.24739661532977 0.06834255571012 0.87297620013603 15.999 > 22 25 O 0.56834255571012 0.74739661532977 0.20630953346936 15.999 > 25 26 O 0.56834255571012 0.74739661532977 0.53964286680269 15.999 > 25 27 O 0.56834255571012 0.74739661532977 0.87297620013603 15.999 > 25 28 O 0.43165744428988 0.25260338467023 0.20630953346936 15.999 > 28 29 O 0.43165744428988 0.25260338467023 0.53964286680269 15.999 > 28 30 O 0.43165744428988 0.25260338467023 0.87297620013603 15.999 > 28 31 O 0.24739661532977 0.93165744428988 0.03964286680269 15.999 > 31 32 O 0.24739661532977 0.93165744428988 0.37297620013603 15.999 > 31 33 O 0.24739661532977 0.93165744428988 0.70630953346936 15.999 > 31 34 O 0.75260338467023 0.06834255571012 0.03964286680269 15.999 > 34 35 O 0.75260338467023 0.06834255571012 0.37297620013603 15.999 > 34 36 O 0.75260338467023 0.06834255571012 0.70630953346936 15.999 > 34 37 O 0.74739661532977 0.56834255571012 0.29369046653064 15.999 > 37 38 O 0.74739661532977 0.56834255571012 0.62702379986397 15.999 > 37 39 O 0.74739661532977 0.56834255571012 0.96035713319731 15.999 > 37 40 O 0.93165744428988 0.24739661532977 0.12702379986397 15.999 > 40 41 O 0.93165744428988 0.24739661532977 0.46035713319731 15.999 > 40 42 O 0.93165744428988 0.24739661532977 0.79369046653064 15.999 > 40 43 O 0.06834255571012 0.75260338467023 0.12702379986397 15.999 > 43 44 O 0.06834255571012 0.75260338467023 0.46035713319731 15.999 > 43 45 O 0.06834255571012 0.75260338467023 0.79369046653064 15.999 > 43 46 O 0.25260338467023 0.43165744428988 0.29369046653064 15.999 > 46 47 O 0.25260338467023 0.43165744428988 0.62702379986397 15.999 > 46 48 O 0.25260338467023 0.43165744428988 0.96035713319731 15.999 > 46 49 O 0.00000000000000 0.00000000000000 0.16666666666667 15.999 > 49 50 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 49 51 O 0.00000000000000 0.00000000000000 0.83333333333333 15.999 > 49 52 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 52 53 O 0.50000000000000 0.50000000000000 0.33333333333333 15.999 > 52 54 O 0.50000000000000 0.50000000000000 0.66666666666667 15.999 > 52 55 O 0.50000000000000 0.50000000000000 0.16666666666667 15.999 > 55 56 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 55 57 O 0.50000000000000 0.50000000000000 0.83333333333333 15.999 > 55 58 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 58 59 O 0.00000000000000 0.00000000000000 0.33333333333333 15.999 > 58 60 O 0.00000000000000 0.00000000000000 0.66666666666667 15.999 > 58 61 O 0.31336881972916 0.81336881972916 0.18615990366944 15.999 > 61 62 O 0.31336881972916 0.81336881972916 0.51949323700277 15.999 > 61 63 O 0.31336881972916 0.81336881972916 0.85282657033610 15.999 > 61 64 O 0.68663118027084 0.81336881972916 0.01949323700277 15.999 > 64 65 O 0.68663118027084 0.81336881972916 0.35282657033610 15.999 > 64 66 O 0.68663118027084 0.81336881972916 0.68615990366944 15.999 > 64 67 O 0.31336881972916 0.18663118027084 0.01949323700277 15.999 > 67 68 O 0.31336881972916 0.18663118027084 0.35282657033610 15.999 > 67 69 O 0.31336881972916 0.18663118027084 0.68615990366944 15.999 > 67 70 O 0.68663118027084 0.18663118027084 0.18615990366944 15.999 > 70 71 O 0.68663118027084 0.18663118027084 0.51949323700277 15.999 > 70 72 O 0.68663118027084 0.18663118027084 0.85282657033610 15.999 > 70 73 O 0.81336881972916 0.68663118027084 0.14717342966390 15.999 > 73 74 O 0.81336881972916 0.68663118027084 0.48050676299723 15.999 > 73 75 O 0.81336881972916 0.68663118027084 0.81384009633056 15.999 > 73 76 O 0.18663118027084 0.31336881972916 0.14717342966390 15.999 > 76 77 O 0.18663118027084 0.31336881972916 0.48050676299723 15.999 > 76 78 O 0.18663118027084 0.31336881972916 0.81384009633056 15.999 > 76 79 O 0.81336881972916 0.31336881972916 0.31384009633056 15.999 > 79 80 O 0.81336881972916 0.31336881972916 0.64717342966390 15.999 > 79 81 O 0.81336881972916 0.31336881972916 0.98050676299723 15.999 > 79 82 O 0.18663118027084 0.68663118027084 0.31384009633056 15.999 > 82 83 O 0.18663118027084 0.68663118027084 0.64717342966390 15.999 > 82 84 O 0.18663118027084 0.68663118027084 0.98050676299723 15.999 > 82 85 Se 0.12115832621929 0.62115832621929 0.07138731920008 78.960 > 85 86 Se 0.12115832621929 0.62115832621929 0.40472065253342 78.960 > 85 87 Se 0.12115832621929 0.62115832621929 0.73805398586675 78.960 > 85 88 Se 0.87884167378071 0.37884167378071 0.07138731920008 78.960 > 88 89 Se 0.87884167378071 0.37884167378071 0.40472065253342 78.960 > 88 90 Se 0.87884167378071 0.37884167378071 0.73805398586675 78.960 > 88 91 Se 0.12115832621929 0.37884167378071 0.23805398586675 78.960 > 91 92 Se 0.12115832621929 0.37884167378071 0.57138731920008 78.960 > 91 93 Se 0.12115832621929 0.37884167378071 0.90472065253342 78.960 > 91 94 Se 0.87884167378071 0.62115832621929 0.23805398586675 78.960 > 94 95 Se 0.87884167378071 0.62115832621929 0.57138731920008 78.960 > 94 96 Se 0.87884167378071 0.62115832621929 0.90472065253342 78.960 > 94 97 Se 0.62115832621929 0.12115832621929 0.09527934746658 78.960 > 97 98 Se 0.62115832621929 0.12115832621929 0.42861268079991 78.960 > 97 99 Se 0.62115832621929 0.12115832621929 0.76194601413325 78.960 > 97 100 Se 0.37884167378071 0.12115832621929 0.26194601413325 78.960 > 100 101 Se 0.37884167378071 0.12115832621929 0.59527934746658 78.960 > 100 102 Se 0.37884167378071 0.12115832621929 0.92861268079991 78.960 > 100 103 Se 0.62115832621929 0.87884167378071 0.26194601413325 78.960 > 103 104 Se 0.62115832621929 0.87884167378071 0.59527934746658 78.960 > 103 105 Se 0.62115832621929 0.87884167378071 0.92861268079991 78.960 > 103 106 Se 0.37884167378071 0.87884167378071 0.09527934746658 78.960 > 106 107 Se 0.37884167378071 0.87884167378071 0.42861268079991 78.960 > 106 108 Se 0.37884167378071 0.87884167378071 0.76194601413325 78.960 > 106 109 Tb 0.87809839112859 0.12190160887141 0.25000000000000 158.925 > 109 110 Tb 0.87809839112859 0.12190160887141 0.58333333333333 158.925 > 109 111 Tb 0.87809839112859 0.12190160887141 0.91666666666667 158.925 > 109 112 Tb 0.37809839112859 0.37809839112859 0.08333333333333 158.925 > 112 113 Tb 0.37809839112859 0.37809839112859 0.41666666666667 158.925 > 112 114 Tb 0.37809839112859 0.37809839112859 0.75000000000000 158.925 > 112 115 Tb 0.62190160887141 0.62190160887141 0.08333333333333 158.925 > 115 116 Tb 0.62190160887141 0.62190160887141 0.41666666666667 158.925 > 115 117 Tb 0.62190160887141 0.62190160887141 0.75000000000000 158.925 > 115 118 Tb 0.12190160887141 0.87809839112859 0.25000000000000 158.925 > 118 119 Tb 0.12190160887141 0.87809839112859 0.58333333333333 158.925 > 118 120 Tb 0.12190160887141 0.87809839112859 0.91666666666667 158.925 > 118 121 Tb 0.62190160887141 0.37809839112859 0.25000000000000 158.925 > 121 122 Tb 0.62190160887141 0.37809839112859 0.58333333333333 158.925 > 121 123 Tb 0.62190160887141 0.37809839112859 0.91666666666667 158.925 > 121 124 Tb 0.12190160887141 0.12190160887141 0.08333333333333 158.925 > 124 125 Tb 0.12190160887141 0.12190160887141 0.41666666666667 158.925 > 124 126 Tb 0.12190160887141 0.12190160887141 0.75000000000000 158.925 > 124 127 Tb 0.87809839112859 0.87809839112859 0.08333333333333 158.925 > 127 128 Tb 0.87809839112859 0.87809839112859 0.41666666666667 158.925 > 127 129 Tb 0.87809839112859 0.87809839112859 0.75000000000000 158.925 > 127 130 Tb 0.37809839112859 0.62190160887141 0.25000000000000 158.925 > 130 131 Tb 0.37809839112859 0.62190160887141 0.58333333333333 158.925 > 130 132 Tb 0.37809839112859 0.62190160887141 0.91666666666667 158.925 > 130 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.1855775 0.0000000 0.0000000 0.0000000 4.1855775 0.0000000 0.0000000 0.0000000 4.4543230 -------------------------- Born effective charges -------------------------- 1 O -1.6253513 -0.8624123 -0.4091964 -0.4061723 -2.2523972 -0.8148570 -0.2236895 -0.9407980 -1.8982125 2 O -1.6253513 -0.8624123 0.4091964 -0.4061723 -2.2523972 0.8148570 0.2236895 0.9407980 -1.8982125 3 O -2.2523972 0.4061723 -0.8148570 0.8624123 -1.6253513 0.4091964 -0.9407980 0.2236895 -1.8982125 4 O -2.2523972 0.4061723 0.8148570 0.8624123 -1.6253513 -0.4091964 0.9407980 -0.2236895 -1.8982125 5 O -2.2523972 -0.4061723 0.8148570 -0.8624123 -1.6253513 0.4091964 0.9407980 0.2236895 -1.8982125 6 O -1.6253513 0.8624123 -0.4091964 0.4061723 -2.2523972 0.8148570 -0.2236895 0.9407980 -1.8982125 7 O -1.6253513 0.8624123 0.4091964 0.4061723 -2.2523972 -0.8148570 0.2236895 -0.9407980 -1.8982125 8 O -2.2523972 -0.4061723 -0.8148570 -0.8624123 -1.6253513 -0.4091964 -0.9407980 -0.2236895 -1.8982125 9 O -1.6253513 -0.8624123 -0.4091964 -0.4061723 -2.2523972 -0.8148570 -0.2236895 -0.9407980 -1.8982125 10 O -1.6253513 -0.8624123 0.4091964 -0.4061723 -2.2523972 0.8148570 0.2236895 0.9407980 -1.8982125 11 O -2.2523972 0.4061723 -0.8148570 0.8624123 -1.6253513 0.4091964 -0.9407980 0.2236895 -1.8982125 12 O -2.2523972 0.4061723 0.8148570 0.8624123 -1.6253513 -0.4091964 0.9407980 -0.2236895 -1.8982125 13 O -2.2523972 -0.4061723 0.8148570 -0.8624123 -1.6253513 0.4091964 0.9407980 0.2236895 -1.8982125 14 O -1.6253513 0.8624123 -0.4091964 0.4061723 -2.2523972 0.8148570 -0.2236895 0.9407980 -1.8982125 15 O -1.6253513 0.8624123 0.4091964 0.4061723 -2.2523972 -0.8148570 0.2236895 -0.9407980 -1.8982125 16 O -2.2523972 -0.4061723 -0.8148570 -0.8624123 -1.6253513 -0.4091964 -0.9407980 -0.2236895 -1.8982125 17 O -2.7332361 0.0083134 0.0000000 -0.0083134 -2.7332361 -0.0000000 0.0000000 -0.0000000 -2.7003743 18 O -2.7332361 0.0083134 0.0000000 -0.0083134 -2.7332361 -0.0000000 0.0000000 -0.0000000 -2.7003743 19 O -2.7332361 -0.0083134 0.0000000 0.0083134 -2.7332361 -0.0000000 0.0000000 -0.0000000 -2.7003743 20 O -2.7332361 -0.0083134 0.0000000 0.0083134 -2.7332361 -0.0000000 0.0000000 -0.0000000 -2.7003743 21 O -1.6744228 0.0099535 0.5247993 0.0099535 -1.6744228 0.5247993 0.8922304 0.8922304 -2.5971382 22 O -1.6744228 -0.0099535 -0.5247993 -0.0099535 -1.6744228 0.5247993 -0.8922304 0.8922304 -2.5971382 23 O -1.6744228 -0.0099535 0.5247993 -0.0099535 -1.6744228 -0.5247993 0.8922304 -0.8922304 -2.5971382 24 O -1.6744228 0.0099535 -0.5247993 0.0099535 -1.6744228 -0.5247993 -0.8922304 -0.8922304 -2.5971382 25 O -1.6744228 -0.0099535 -0.5247993 -0.0099535 -1.6744228 0.5247993 -0.8922304 0.8922304 -2.5971382 26 O -1.6744228 -0.0099535 0.5247993 -0.0099535 -1.6744228 -0.5247993 0.8922304 -0.8922304 -2.5971382 27 O -1.6744228 0.0099535 -0.5247993 0.0099535 -1.6744228 -0.5247993 -0.8922304 -0.8922304 -2.5971382 28 O -1.6744228 0.0099535 0.5247993 0.0099535 -1.6744228 0.5247993 0.8922304 0.8922304 -2.5971382 29 Se 2.6922239 -0.9523894 -0.1456651 -0.9523894 2.6922239 -0.1456651 -0.1593920 -0.1593920 3.4136832 30 Se 2.6922239 -0.9523894 0.1456651 -0.9523894 2.6922239 0.1456651 0.1593920 0.1593920 3.4136832 31 Se 2.6922239 0.9523894 -0.1456651 0.9523894 2.6922239 0.1456651 -0.1593920 0.1593920 3.4136832 32 Se 2.6922239 0.9523894 0.1456651 0.9523894 2.6922239 -0.1456651 0.1593920 -0.1593920 3.4136832 33 Se 2.6922239 -0.9523894 0.1456651 -0.9523894 2.6922239 0.1456651 0.1593920 0.1593920 3.4136832 34 Se 2.6922239 0.9523894 -0.1456651 0.9523894 2.6922239 0.1456651 -0.1593920 0.1593920 3.4136832 35 Se 2.6922239 0.9523894 0.1456651 0.9523894 2.6922239 -0.1456651 0.1593920 -0.1593920 3.4136832 36 Se 2.6922239 -0.9523894 -0.1456651 -0.9523894 2.6922239 -0.1456651 -0.1593920 -0.1593920 3.4136832 37 Tb 4.2265654 -0.1885683 0.1256858 -0.1885683 4.2265654 0.1256858 -0.1754200 -0.1754200 4.3300671 38 Tb 4.2265654 0.1885683 -0.1256858 0.1885683 4.2265654 0.1256858 0.1754200 -0.1754200 4.3300671 39 Tb 4.2265654 0.1885683 0.1256858 0.1885683 4.2265654 -0.1256858 -0.1754200 0.1754200 4.3300671 40 Tb 4.2265654 -0.1885683 -0.1256858 -0.1885683 4.2265654 -0.1256858 0.1754200 0.1754200 4.3300671 41 Tb 4.2265654 -0.1885683 0.1256858 -0.1885683 4.2265654 0.1256858 -0.1754200 -0.1754200 4.3300671 42 Tb 4.2265654 0.1885683 -0.1256858 0.1885683 4.2265654 0.1256858 0.1754200 -0.1754200 4.3300671 43 Tb 4.2265654 0.1885683 0.1256858 0.1885683 4.2265654 -0.1256858 -0.1754200 0.1754200 4.3300671 44 Tb 4.2265654 -0.1885683 -0.1256858 -0.1885683 4.2265654 -0.1256858 0.1754200 0.1754200 4.3300671 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 5 10 ] 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: 0.50, Number of G-points: 301, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.658 ( 0.000 0.000 -0.000) 0.000 2.186 ( -0.000 0.000 -0.000) 0.000 2.294 ( 0.000 -0.000 0.000) 0.000 2.294 ( 0.000 0.000 0.000) 0.000 2.470 ( 0.000 0.000 0.000) 0.000 2.470 ( 0.000 0.000 -0.000) 0.000 2.600 ( -0.000 0.000 0.000) 0.000 2.639 ( 0.000 0.000 0.000) 0.000 3.136 ( -0.000 0.000 -0.000) 0.000 3.140 ( -0.000 0.000 0.000) 0.000 3.245 ( 0.000 -0.000 -0.000) 0.000 3.245 ( 0.000 0.000 0.000) 0.000 3.313 ( 0.000 -0.000 -0.000) 0.000 3.406 ( 0.000 0.000 -0.000) 0.000 3.406 ( 0.000 0.000 -0.000) 0.000 3.495 ( 0.000 0.000 0.000) 0.000 3.612 ( 0.000 0.000 0.000) 0.000 3.612 ( -0.000 0.000 0.000) 0.000 3.901 ( 0.000 0.000 0.000) 0.000 3.903 ( 0.000 0.000 0.000) 0.000 3.936 ( -0.000 0.000 0.000) 0.000 3.949 ( 0.000 0.000 0.000) 0.000 3.949 ( 0.000 0.000 0.000) 0.000 3.950 ( 0.000 0.000 0.000) 0.000 4.024 ( 0.000 0.000 0.000) 0.000 4.024 ( 0.000 -0.000 -0.000) 0.000 4.116 ( 0.000 0.000 0.000) 0.000 4.138 ( 0.000 -0.000 0.000) 0.000 4.249 ( 0.000 0.000 -0.000) 0.000 4.367 ( -0.000 0.000 0.000) 0.000 4.367 ( 0.000 0.000 0.000) 0.000 4.397 ( 0.000 0.000 -0.000) 0.000 4.397 ( 0.000 0.000 0.000) 0.000 4.543 ( 0.000 0.000 0.000) 0.000 4.761 ( -0.000 0.000 0.000) 0.000 4.762 ( -0.000 0.000 0.000) 0.000 4.815 ( 0.000 -0.000 0.000) 0.000 4.815 ( 0.000 0.000 0.000) 0.000 4.867 ( 0.000 0.000 0.000) 0.000 4.867 ( 0.000 0.000 -0.000) 0.000 4.886 ( 0.000 -0.000 0.000) 0.000 5.166 ( 0.000 0.000 -0.000) 0.000 5.307 ( 0.000 0.000 0.000) 0.000 5.369 ( 0.000 0.000 0.000) 0.000 5.381 ( -0.000 0.000 0.000) 0.000 5.381 ( -0.000 0.000 0.000) 0.000 5.716 ( 0.000 0.000 0.000) 0.000 5.716 ( -0.000 0.000 -0.000) 0.000 6.377 ( -0.000 0.000 -0.000) 0.000 6.484 ( 0.000 -0.000 0.000) 0.000 6.624 ( -0.000 0.000 0.000) 0.000 6.640 ( -0.000 0.000 0.000) 0.000 6.701 ( 0.000 0.000 -0.000) 0.000 6.789 ( 0.000 0.000 0.000) 0.000 6.908 ( 0.000 0.000 -0.000) 0.000 6.908 ( 0.000 -0.000 0.000) 0.000 6.961 ( -0.000 0.000 -0.000) 0.000 7.115 ( 0.000 0.000 0.000) 0.000 7.303 ( 0.000 -0.000 0.000) 0.000 7.882 ( -0.000 0.000 0.000) 0.000 7.882 ( 0.000 0.000 -0.000) 0.000 7.935 ( 0.000 0.000 0.000) 0.000 8.753 ( 0.000 0.000 0.000) 0.000 8.753 ( 0.000 0.000 -0.000) 0.000 8.941 ( 0.000 0.000 -0.000) 0.000 9.155 ( -0.000 0.000 -0.000) 0.000 9.155 ( 0.000 0.000 -0.000) 0.000 9.250 ( -0.000 0.000 -0.000) 0.000 9.469 ( 0.000 0.000 0.000) 0.000 9.666 ( -0.000 0.000 0.000) 0.000 10.264 ( 0.000 -0.000 0.000) 0.000 10.367 ( 0.000 -0.000 0.000) 0.000 10.367 ( -0.000 0.000 0.000) 0.000 10.625 ( 0.000 0.000 0.000) 0.000 10.625 ( 0.000 -0.000 0.000) 0.000 10.693 ( 0.000 0.000 -0.000) 0.000 10.832 ( -0.000 0.000 0.000) 0.000 10.983 ( -0.000 0.000 -0.000) 0.000 11.084 ( 0.000 -0.000 -0.000) 0.000 11.392 ( -0.000 0.000 0.000) 0.000 11.392 ( 0.000 0.000 -0.000) 0.000 11.413 ( 0.000 -0.000 0.000) 0.000 11.413 ( -0.000 0.000 0.000) 0.000 12.039 ( -0.000 0.000 0.000) 0.000 12.039 ( 0.000 0.000 0.000) 0.000 12.500 ( 0.000 0.000 0.000) 0.000 12.566 ( -0.000 -0.000 0.000) 0.000 12.566 ( 0.000 -0.000 0.000) 0.000 12.609 ( 0.000 0.000 -0.000) 0.000 12.774 ( -0.000 -0.000 0.000) 0.000 12.774 ( 0.000 0.000 0.000) 0.000 12.900 ( 0.000 -0.000 0.000) 0.000 13.090 ( -0.000 0.000 -0.000) 0.000 13.133 ( 0.000 -0.000 0.000) 0.000 13.588 ( -0.000 0.000 -0.000) 0.000 13.588 ( 0.000 0.000 -0.000) 0.000 13.620 ( -0.000 0.000 0.000) 0.000 13.711 ( -0.000 0.000 0.000) 0.000 13.891 ( -0.000 0.000 -0.000) 0.000 14.431 ( -0.000 0.000 0.000) 0.000 14.431 ( -0.000 0.000 0.000) 0.000 14.784 ( 0.000 -0.000 0.000) 0.000 14.784 ( 0.000 0.000 0.000) 0.000 18.237 ( 0.000 0.000 0.000) 0.000 18.628 ( 0.000 0.000 0.000) 0.000 19.699 ( 0.000 -0.000 -0.000) 0.000 19.805 ( 0.000 0.000 0.000) 0.000 20.040 ( 0.000 0.000 0.000) 0.000 20.040 ( -0.000 0.000 0.000) 0.000 20.117 ( -0.000 0.000 0.000) 0.000 20.184 ( 0.000 0.000 0.000) 0.000 20.283 ( -0.000 0.000 -0.000) 0.000 20.338 ( 0.000 0.000 0.000) 0.000 20.338 ( 0.000 0.000 0.000) 0.000 20.357 ( 0.000 0.000 -0.000) 0.000 21.028 ( 0.000 -0.000 -0.000) 0.000 21.028 ( -0.000 0.000 0.000) 0.000 21.283 ( 0.000 0.000 0.000) 0.000 21.349 ( -0.000 0.000 -0.000) 0.000 21.349 ( 0.000 -0.000 0.000) 0.000 22.974 ( -0.000 0.000 -0.000) 0.000 22.974 ( 0.000 0.000 0.000) 0.000 23.252 ( 0.000 0.000 0.000) 0.000 23.281 ( 0.000 -0.000 0.000) 0.000 23.434 ( 0.000 0.000 0.000) 0.000 23.434 ( -0.000 0.000 0.000) 0.000 23.638 ( -0.000 0.000 -0.000) 0.000 23.950 ( -0.000 0.000 0.000) 0.000 24.151 ( 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 26.821 0.000 0.000) 26.821 0.537 ( 27.738 0.000 0.000) 27.738 0.993 ( 50.351 0.000 0.000) 50.351 1.627 ( -4.581 0.000 0.000) 4.581 1.938 ( -19.446 0.000 0.000) 19.446 2.280 ( -0.696 0.000 0.000) 0.696 2.310 ( 1.359 0.000 0.000) 1.359 2.441 ( -2.587 0.000 0.000) 2.587 2.511 ( 1.282 0.000 0.000) 1.282 2.710 ( 6.647 0.000 0.000) 6.647 2.764 ( 13.111 0.000 0.000) 13.111 3.063 ( -5.918 0.000 0.000) 5.918 3.109 ( -2.263 0.000 0.000) 2.263 3.234 ( -0.004 0.000 0.000) 0.004 3.257 ( 1.273 0.000 0.000) 1.273 3.316 ( -11.886 0.000 0.000) 11.886 3.318 ( -7.702 0.000 0.000) 7.702 3.387 ( -9.123 0.000 0.000) 9.123 3.402 ( 8.033 0.000 0.000) 8.033 3.540 ( -7.920 0.000 0.000) 7.920 3.629 ( -3.586 0.000 0.000) 3.586 3.807 ( -3.099 0.000 0.000) 3.099 3.858 ( -8.059 0.000 0.000) 8.059 3.875 ( -2.845 0.000 0.000) 2.845 3.933 ( -1.592 0.000 0.000) 1.592 3.944 ( 3.706 0.000 0.000) 3.706 3.982 ( -0.094 0.000 0.000) 0.094 4.066 ( 6.822 0.000 0.000) 6.822 4.088 ( 2.917 0.000 0.000) 2.917 4.206 ( 10.624 0.000 0.000) 10.624 4.260 ( 9.880 0.000 0.000) 9.880 4.287 ( -7.822 0.000 0.000) 7.822 4.327 ( 5.163 0.000 0.000) 5.163 4.346 ( -1.900 0.000 0.000) 1.900 4.496 ( 9.803 0.000 0.000) 9.803 4.510 ( 3.944 0.000 0.000) 3.944 4.529 ( -5.782 0.000 0.000) 5.782 4.625 ( -10.818 0.000 0.000) 10.818 4.725 ( -3.084 0.000 0.000) 3.084 4.772 ( 2.692 0.000 0.000) 2.692 4.894 ( 7.350 0.000 0.000) 7.350 4.946 ( 5.722 0.000 0.000) 5.722 5.032 ( 6.463 0.000 0.000) 6.463 5.162 ( -11.809 0.000 0.000) 11.809 5.162 ( -0.055 0.000 0.000) 0.055 5.342 ( -3.764 0.000 0.000) 3.764 5.342 ( -2.793 0.000 0.000) 2.793 5.390 ( 1.001 0.000 0.000) 1.001 5.477 ( -1.196 0.000 0.000) 1.196 5.669 ( -4.835 0.000 0.000) 4.835 6.131 ( 5.541 0.000 0.000) 5.541 6.427 ( 0.949 0.000 0.000) 0.949 6.476 ( 3.159 0.000 0.000) 3.159 6.561 ( -5.314 0.000 0.000) 5.314 6.597 ( -2.957 0.000 0.000) 2.957 6.700 ( -0.051 0.000 0.000) 0.051 6.785 ( 0.214 0.000 0.000) 0.214 6.874 ( -2.581 0.000 0.000) 2.581 6.899 ( -1.557 0.000 0.000) 1.557 7.067 ( -4.961 0.000 0.000) 4.961 7.094 ( 11.755 0.000 0.000) 11.755 7.393 ( 8.333 0.000 0.000) 8.333 7.798 ( -8.314 0.000 0.000) 8.314 7.903 ( -4.879 0.000 0.000) 4.879 8.057 ( 9.718 0.000 0.000) 9.718 8.806 ( 5.423 0.000 0.000) 5.423 8.980 ( -14.197 0.000 0.000) 14.197 9.001 ( 5.563 0.000 0.000) 5.563 9.090 ( 3.990 0.000 0.000) 3.990 9.133 ( -2.289 0.000 0.000) 2.289 9.299 ( 1.217 0.000 0.000) 1.217 9.409 ( -5.940 0.000 0.000) 5.940 9.741 ( 7.484 0.000 0.000) 7.484 10.282 ( 2.000 0.000 0.000) 2.000 10.311 ( -5.960 0.000 0.000) 5.960 10.497 ( 2.597 0.000 0.000) 2.597 10.557 ( -5.802 0.000 0.000) 5.802 10.660 ( 3.281 0.000 0.000) 3.281 10.686 ( -1.525 0.000 0.000) 1.525 10.821 ( -1.098 0.000 0.000) 1.098 10.993 ( 1.023 0.000 0.000) 1.023 11.076 ( -0.891 0.000 0.000) 0.891 11.390 ( -0.106 0.000 0.000) 0.106 11.392 ( 0.022 0.000 0.000) 0.022 11.409 ( -0.348 0.000 0.000) 0.348 11.410 ( -0.315 0.000 0.000) 0.315 12.045 ( 0.959 0.000 0.000) 0.959 12.215 ( 0.082 0.000 0.000) 0.082 12.340 ( -7.053 0.000 0.000) 7.053 12.397 ( -10.070 0.000 0.000) 10.070 12.722 ( -1.606 0.000 0.000) 1.606 12.740 ( 5.976 0.000 0.000) 5.976 12.805 ( 14.349 0.000 0.000) 14.349 13.008 ( 7.191 0.000 0.000) 7.191 13.116 ( 3.054 0.000 0.000) 3.054 13.125 ( -0.888 0.000 0.000) 0.888 13.464 ( -10.682 0.000 0.000) 10.682 13.610 ( 2.107 0.000 0.000) 2.107 13.613 ( -7.141 0.000 0.000) 7.141 13.683 ( 6.367 0.000 0.000) 6.367 13.737 ( -0.181 0.000 0.000) 0.181 13.933 ( 2.451 0.000 0.000) 2.451 14.437 ( 0.768 0.000 0.000) 0.768 14.718 ( -6.439 0.000 0.000) 6.439 14.878 ( 9.634 0.000 0.000) 9.634 15.684 ( -9.748 0.000 0.000) 9.748 18.266 ( 3.039 0.000 0.000) 3.039 18.579 ( -4.782 0.000 0.000) 4.782 19.740 ( 4.238 0.000 0.000) 4.238 19.821 ( 1.626 0.000 0.000) 1.626 20.048 ( 0.797 0.000 0.000) 0.797 20.063 ( -6.994 0.000 0.000) 6.994 20.101 ( -1.874 0.000 0.000) 1.874 20.190 ( -6.815 0.000 0.000) 6.815 20.272 ( 1.554 0.000 0.000) 1.554 20.334 ( -0.439 0.000 0.000) 0.439 20.452 ( 9.412 0.000 0.000) 9.412 20.488 ( 10.978 0.000 0.000) 10.978 20.995 ( -3.536 0.000 0.000) 3.536 21.109 ( 7.502 0.000 0.000) 7.502 21.143 ( -10.443 0.000 0.000) 10.443 21.404 ( 1.590 0.000 0.000) 1.590 22.465 ( 3.531 0.000 0.000) 3.531 22.985 ( 1.236 0.000 0.000) 1.236 23.049 ( -14.682 0.000 0.000) 14.682 23.211 ( -5.509 0.000 0.000) 5.509 23.491 ( 4.255 0.000 0.000) 4.255 23.555 ( 6.673 0.000 0.000) 6.673 23.633 ( -0.600 0.000 0.000) 0.600 23.711 ( -0.761 0.000 0.000) 0.761 23.985 ( 3.420 0.000 0.000) 3.420 24.144 ( -0.794 0.000 0.000) 0.794 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 25.994 0.000 0.000) 25.994 1.037 ( 24.424 0.000 0.000) 24.424 1.433 ( -16.263 0.000 0.000) 16.263 1.478 ( -20.934 0.000 0.000) 20.934 1.915 ( 36.481 0.000 0.000) 36.481 2.301 ( 3.171 0.000 0.000) 3.171 2.307 ( -4.257 0.000 0.000) 4.257 2.377 ( -4.069 0.000 0.000) 4.069 2.553 ( 5.386 0.000 0.000) 5.386 2.858 ( 7.854 0.000 0.000) 7.854 2.895 ( -28.221 0.000 0.000) 28.221 2.968 ( -4.245 0.000 0.000) 4.245 3.008 ( 12.122 0.000 0.000) 12.122 3.084 ( 0.632 0.000 0.000) 0.632 3.165 ( -7.431 0.000 0.000) 7.431 3.216 ( -9.753 0.000 0.000) 9.753 3.267 ( 3.640 0.000 0.000) 3.640 3.307 ( 4.637 0.000 0.000) 4.637 3.376 ( -7.736 0.000 0.000) 7.736 3.451 ( -10.437 0.000 0.000) 10.437 3.584 ( 9.955 0.000 0.000) 9.955 3.735 ( -5.994 0.000 0.000) 5.994 3.840 ( 3.204 0.000 0.000) 3.204 3.860 ( 1.742 0.000 0.000) 1.742 3.894 ( -2.432 0.000 0.000) 2.432 3.937 ( -4.857 0.000 0.000) 4.857 4.032 ( 5.400 0.000 0.000) 5.400 4.147 ( -6.746 0.000 0.000) 6.746 4.191 ( 8.067 0.000 0.000) 8.067 4.209 ( 7.676 0.000 0.000) 7.676 4.308 ( -1.865 0.000 0.000) 1.865 4.362 ( -0.259 0.000 0.000) 0.259 4.368 ( -9.775 0.000 0.000) 9.775 4.387 ( -2.233 0.000 0.000) 2.233 4.437 ( 11.894 0.000 0.000) 11.894 4.535 ( 6.661 0.000 0.000) 6.661 4.625 ( -7.630 0.000 0.000) 7.630 4.629 ( 3.611 0.000 0.000) 3.611 4.672 ( 8.122 0.000 0.000) 8.122 4.783 ( -2.943 0.000 0.000) 2.943 4.962 ( -5.159 0.000 0.000) 5.159 5.033 ( 5.471 0.000 0.000) 5.471 5.035 ( -6.601 0.000 0.000) 6.601 5.050 ( 3.809 0.000 0.000) 3.809 5.183 ( 2.824 0.000 0.000) 2.824 5.267 ( -4.908 0.000 0.000) 4.908 5.320 ( 3.306 0.000 0.000) 3.306 5.412 ( -4.968 0.000 0.000) 4.968 5.432 ( 3.978 0.000 0.000) 3.978 5.547 ( -7.324 0.000 0.000) 7.324 6.251 ( 6.528 0.000 0.000) 6.528 6.363 ( -5.097 0.000 0.000) 5.097 6.498 ( -0.830 0.000 0.000) 0.830 6.527 ( -3.436 0.000 0.000) 3.436 6.617 ( 7.482 0.000 0.000) 7.482 6.693 ( -1.145 0.000 0.000) 1.145 6.809 ( 2.204 0.000 0.000) 2.204 6.849 ( 1.131 0.000 0.000) 1.131 6.857 ( -2.615 0.000 0.000) 2.615 6.942 ( -7.351 0.000 0.000) 7.351 7.342 ( 13.631 0.000 0.000) 13.631 7.579 ( 10.460 0.000 0.000) 10.460 7.594 ( -12.554 0.000 0.000) 12.554 7.768 ( -8.985 0.000 0.000) 8.985 8.318 ( 16.937 0.000 0.000) 16.937 8.663 ( -18.452 0.000 0.000) 18.452 8.939 ( 7.682 0.000 0.000) 7.682 9.065 ( -5.107 0.000 0.000) 5.107 9.125 ( 7.084 0.000 0.000) 7.084 9.185 ( 5.491 0.000 0.000) 5.491 9.269 ( -8.043 0.000 0.000) 8.043 9.275 ( -3.447 0.000 0.000) 3.447 9.927 ( 11.508 0.000 0.000) 11.508 10.147 ( -10.815 0.000 0.000) 10.815 10.341 ( 4.197 0.000 0.000) 4.197 10.440 ( -6.049 0.000 0.000) 6.049 10.561 ( 3.878 0.000 0.000) 3.878 10.635 ( -3.591 0.000 0.000) 3.591 10.731 ( 3.763 0.000 0.000) 3.763 10.790 ( -2.291 0.000 0.000) 2.291 11.019 ( 1.653 0.000 0.000) 1.653 11.051 ( -1.590 0.000 0.000) 1.590 11.392 ( 0.338 0.000 0.000) 0.338 11.394 ( 0.221 0.000 0.000) 0.221 11.401 ( -0.512 0.000 0.000) 0.512 11.401 ( -0.512 0.000 0.000) 0.512 12.093 ( 4.549 0.000 0.000) 4.549 12.218 ( -8.372 0.000 0.000) 8.372 12.221 ( 0.727 0.000 0.000) 0.727 12.251 ( -2.760 0.000 0.000) 2.760 12.746 ( 3.463 0.000 0.000) 3.463 12.797 ( -0.346 0.000 0.000) 0.346 13.020 ( 6.950 0.000 0.000) 6.950 13.097 ( -2.288 0.000 0.000) 2.288 13.127 ( 5.680 0.000 0.000) 5.680 13.233 ( 9.861 0.000 0.000) 9.861 13.260 ( -9.293 0.000 0.000) 9.293 13.442 ( -10.679 0.000 0.000) 10.679 13.660 ( 2.932 0.000 0.000) 2.932 13.711 ( -2.276 0.000 0.000) 2.276 13.830 ( 7.905 0.000 0.000) 7.905 13.937 ( -2.661 0.000 0.000) 2.661 14.472 ( 3.403 0.000 0.000) 3.403 14.576 ( -7.331 0.000 0.000) 7.331 15.127 ( 15.702 0.000 0.000) 15.702 15.435 ( -15.702 0.000 0.000) 15.702 18.349 ( 5.523 0.000 0.000) 5.523 18.467 ( -6.545 0.000 0.000) 6.545 19.853 ( 7.398 0.000 0.000) 7.398 19.868 ( 3.320 0.000 0.000) 3.320 19.948 ( -5.139 0.000 0.000) 5.139 20.005 ( -8.065 0.000 0.000) 8.065 20.069 ( 1.363 0.000 0.000) 1.363 20.100 ( -2.169 0.000 0.000) 2.169 20.299 ( 1.323 0.000 0.000) 1.323 20.321 ( -0.940 0.000 0.000) 0.940 20.669 ( 12.916 0.000 0.000) 12.916 20.706 ( 11.173 0.000 0.000) 11.173 20.889 ( -7.726 0.000 0.000) 7.726 20.919 ( -12.893 0.000 0.000) 12.893 21.265 ( 7.958 0.000 0.000) 7.958 21.382 ( -3.888 0.000 0.000) 3.888 22.574 ( 8.187 0.000 0.000) 8.187 22.777 ( -13.048 0.000 0.000) 13.048 23.026 ( 3.223 0.000 0.000) 3.223 23.107 ( -5.126 0.000 0.000) 5.126 23.564 ( 3.266 0.000 0.000) 3.266 23.612 ( -1.735 0.000 0.000) 1.735 23.645 ( 3.200 0.000 0.000) 3.200 23.689 ( -1.617 0.000 0.000) 1.617 24.059 ( 3.805 0.000 0.000) 3.805 24.117 ( -2.192 0.000 0.000) 2.192 ======================= Grid point 6 (4/36) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 18.124 18.124 0.000) 25.631 0.759 ( 19.145 19.145 0.000) 27.075 1.378 ( 33.692 33.692 0.000) 47.648 1.676 ( 2.920 2.920 0.000) 4.129 1.824 ( -11.544 -11.544 0.000) 16.326 2.075 ( -10.849 -10.849 0.000) 15.343 2.442 ( -3.507 -3.507 0.000) 4.960 2.460 ( 6.595 6.595 0.000) 9.327 2.484 ( 0.409 0.409 0.000) 0.579 2.655 ( 1.432 1.432 0.000) 2.025 2.889 ( 5.457 5.457 0.000) 7.717 2.994 ( -5.160 -5.160 0.000) 7.297 3.131 ( -11.446 -11.446 0.000) 16.188 3.134 ( 3.859 3.859 0.000) 5.458 3.216 ( 0.204 0.204 0.000) 0.288 3.243 ( -11.956 -11.956 0.000) 16.909 3.289 ( 2.084 2.084 0.000) 2.947 3.440 ( 1.788 1.788 0.000) 2.529 3.470 ( 6.813 6.813 0.000) 9.636 3.554 ( -3.537 -3.537 0.000) 5.002 3.642 ( 0.021 0.021 0.000) 0.029 3.757 ( -5.306 -5.306 0.000) 7.504 3.758 ( -3.464 -3.464 0.000) 4.899 3.776 ( -6.258 -6.258 0.000) 8.850 3.927 ( 1.827 1.827 0.000) 2.584 3.959 ( -2.184 -2.184 0.000) 3.088 3.999 ( -0.408 -0.408 0.000) 0.578 4.125 ( -0.387 -0.387 0.000) 0.547 4.148 ( 9.309 9.309 0.000) 13.165 4.167 ( 5.538 5.538 0.000) 7.832 4.268 ( -4.289 -4.289 0.000) 6.065 4.286 ( -3.467 -3.467 0.000) 4.903 4.337 ( -4.168 -4.168 0.000) 5.895 4.386 ( 2.986 2.986 0.000) 4.222 4.416 ( 9.803 9.803 0.000) 13.864 4.508 ( -1.567 -1.567 0.000) 2.217 4.581 ( -1.899 -1.899 0.000) 2.686 4.720 ( 6.281 6.281 0.000) 8.883 4.739 ( 0.552 0.552 0.000) 0.781 4.743 ( -1.467 -1.467 0.000) 2.075 4.819 ( -1.217 -1.217 0.000) 1.720 5.072 ( -6.373 -6.373 0.000) 9.012 5.080 ( 7.524 7.524 0.000) 10.641 5.094 ( -4.439 -4.439 0.000) 6.278 5.096 ( 2.185 2.185 0.000) 3.090 5.237 ( -5.281 -5.281 0.000) 7.468 5.338 ( -0.156 -0.156 0.000) 0.220 5.457 ( -3.588 -3.588 0.000) 5.075 5.479 ( 4.066 4.066 0.000) 5.750 5.686 ( -0.999 -0.999 0.000) 1.413 6.102 ( 2.487 2.487 0.000) 3.518 6.437 ( -2.263 -2.263 0.000) 3.200 6.439 ( -1.855 -1.855 0.000) 2.624 6.527 ( -5.199 -5.199 0.000) 7.352 6.561 ( 2.850 2.850 0.000) 4.031 6.761 ( 3.955 3.955 0.000) 5.594 6.801 ( 0.537 0.537 0.000) 0.759 6.821 ( -2.066 -2.066 0.000) 2.922 7.024 ( -4.428 -4.428 0.000) 6.263 7.037 ( 4.227 4.227 0.000) 5.977 7.058 ( 2.559 2.559 0.000) 3.619 7.479 ( 7.853 7.853 0.000) 11.106 7.680 ( -8.587 -8.587 0.000) 12.144 7.926 ( -2.410 -2.410 0.000) 3.408 8.130 ( 8.688 8.688 0.000) 12.287 8.798 ( 2.022 2.022 0.000) 2.860 8.924 ( -8.618 -8.618 0.000) 12.188 9.033 ( -4.977 -4.977 0.000) 7.038 9.037 ( 3.406 3.406 0.000) 4.817 9.228 ( 8.080 8.080 0.000) 11.427 9.339 ( -2.804 -2.804 0.000) 3.966 9.381 ( 1.194 1.194 0.000) 1.688 9.797 ( 6.001 6.001 0.000) 8.487 10.293 ( 1.036 1.036 0.000) 1.464 10.330 ( -1.900 -1.900 0.000) 2.687 10.427 ( -1.490 -1.490 0.000) 2.108 10.531 ( -3.496 -3.496 0.000) 4.944 10.659 ( -2.850 -2.850 0.000) 4.030 10.669 ( 1.945 1.945 0.000) 2.751 10.817 ( -0.855 -0.855 0.000) 1.209 11.000 ( 0.732 0.732 0.000) 1.036 11.067 ( -0.849 -0.849 0.000) 1.200 11.374 ( -0.925 -0.925 0.000) 1.309 11.388 ( -1.270 -1.270 0.000) 1.796 11.402 ( 0.597 0.597 0.000) 0.845 11.423 ( 0.467 0.467 0.000) 0.660 11.942 ( -3.634 -3.634 0.000) 5.139 12.150 ( -9.414 -9.414 0.000) 13.313 12.331 ( 5.551 5.551 0.000) 7.851 12.576 ( 0.421 0.421 0.000) 0.595 12.660 ( 4.396 4.396 0.000) 6.217 12.686 ( -1.975 -1.975 0.000) 2.793 12.959 ( 9.825 9.825 0.000) 13.895 13.050 ( 1.948 1.948 0.000) 2.754 13.128 ( 1.439 1.439 0.000) 2.035 13.170 ( 4.155 4.155 0.000) 5.877 13.337 ( -11.314 -11.314 0.000) 16.000 13.380 ( -7.305 -7.305 0.000) 10.331 13.607 ( -0.141 -0.141 0.000) 0.199 13.628 ( -3.621 -3.621 0.000) 5.121 13.898 ( 4.400 4.400 0.000) 6.223 13.965 ( 2.113 2.113 0.000) 2.989 14.349 ( -3.807 -3.807 0.000) 5.384 14.564 ( -9.881 -9.881 0.000) 13.973 15.083 ( 15.094 15.094 0.000) 21.346 15.797 ( 0.823 0.823 0.000) 1.163 18.290 ( 2.403 2.403 0.000) 3.398 18.540 ( -3.844 -3.844 0.000) 5.436 19.776 ( 3.767 3.767 0.000) 5.328 19.836 ( 1.571 1.571 0.000) 2.221 20.020 ( -0.808 -0.808 0.000) 1.143 20.086 ( -1.535 -1.535 0.000) 2.170 20.099 ( -3.868 -3.868 0.000) 5.469 20.148 ( -4.375 -4.375 0.000) 6.187 20.174 ( -0.749 -0.749 0.000) 1.059 20.291 ( -2.761 -2.761 0.000) 3.904 20.524 ( 6.063 6.063 0.000) 8.574 20.547 ( 8.366 8.366 0.000) 11.831 20.983 ( -1.883 -1.883 0.000) 2.663 21.174 ( 6.564 6.564 0.000) 9.282 21.214 ( -3.555 -3.555 0.000) 5.027 21.412 ( 2.842 2.842 0.000) 4.019 22.430 ( -0.156 -0.156 0.000) 0.221 22.931 ( -11.222 -11.222 0.000) 15.870 22.950 ( -1.136 -1.136 0.000) 1.606 23.138 ( -5.866 -5.866 0.000) 8.296 23.475 ( 1.243 1.243 0.000) 1.757 23.568 ( -1.960 -1.960 0.000) 2.771 23.671 ( 6.781 6.781 0.000) 9.590 23.802 ( 2.648 2.648 0.000) 3.744 24.012 ( 2.651 2.651 0.000) 3.748 24.139 ( -0.546 -0.546 0.000) 0.773 ======================= Grid point 7 (5/36) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 21.532 8.746 0.000) 23.241 1.160 ( 21.420 10.810 0.000) 23.993 1.513 ( -18.749 2.198 0.000) 18.877 1.555 ( -16.299 11.138 0.000) 19.741 2.008 ( 20.484 9.957 0.000) 22.775 2.027 ( 5.403 -13.723 0.000) 14.748 2.392 ( 7.414 0.068 0.000) 7.414 2.537 ( 1.057 9.261 0.000) 9.321 2.542 ( 4.025 -1.655 0.000) 4.352 2.741 ( 7.105 -6.111 0.000) 9.371 2.852 ( -20.466 -6.680 0.000) 21.529 2.925 ( -12.845 -7.769 0.000) 15.012 2.926 ( 0.000 -3.642 0.000) 3.642 2.945 ( -5.066 -6.342 0.000) 8.117 3.257 ( 5.940 5.214 0.000) 7.903 3.282 ( 8.723 7.524 0.000) 11.520 3.341 ( 3.933 2.670 0.000) 4.754 3.387 ( -6.730 5.723 0.000) 8.834 3.442 ( -7.653 7.668 0.000) 10.833 3.479 ( -10.182 3.093 0.000) 10.642 3.614 ( 4.996 2.178 0.000) 5.450 3.646 ( -2.579 -7.338 0.000) 7.779 3.716 ( 2.349 -6.898 0.000) 7.287 3.841 ( -4.528 -3.681 0.000) 5.836 3.876 ( 4.478 0.868 0.000) 4.561 3.953 ( -0.838 1.451 0.000) 1.676 4.066 ( 4.096 -3.070 0.000) 5.119 4.152 ( -5.325 -1.503 0.000) 5.533 4.211 ( 3.780 -3.104 0.000) 4.891 4.238 ( -0.368 -4.699 0.000) 4.714 4.246 ( 5.730 -8.286 0.000) 10.074 4.279 ( 2.011 4.880 0.000) 5.278 4.351 ( 9.856 5.768 0.000) 11.419 4.396 ( -6.968 2.856 0.000) 7.530 4.442 ( -9.646 -5.265 0.000) 10.990 4.537 ( 2.603 0.114 0.000) 2.606 4.577 ( -5.454 -2.224 0.000) 5.890 4.593 ( 5.853 3.023 0.000) 6.588 4.818 ( 4.759 0.402 0.000) 4.776 4.859 ( 1.950 0.119 0.000) 1.954 4.865 ( 2.949 -3.241 0.000) 4.382 4.931 ( -5.615 3.400 0.000) 6.564 5.003 ( -2.391 -2.834 0.000) 3.708 5.058 ( -4.660 -3.391 0.000) 5.764 5.219 ( 3.776 -5.391 0.000) 6.582 5.236 ( 6.355 4.080 0.000) 7.552 5.327 ( -1.920 3.599 0.000) 4.079 5.348 ( -7.009 -5.084 0.000) 8.659 5.542 ( 3.518 6.614 0.000) 7.491 5.623 ( -4.566 4.807 0.000) 6.630 6.218 ( 7.704 -1.471 0.000) 7.843 6.353 ( -6.063 -1.102 0.000) 6.162 6.405 ( -0.550 -5.919 0.000) 5.945 6.437 ( -3.717 -6.453 0.000) 7.447 6.690 ( 8.767 3.458 0.000) 9.425 6.778 ( -0.632 5.341 0.000) 5.378 6.794 ( -0.631 -0.169 0.000) 0.653 6.836 ( -0.835 2.518 0.000) 2.653 6.927 ( -2.697 -1.384 0.000) 3.031 6.971 ( -4.072 7.141 0.000) 8.221 7.267 ( 12.091 -6.357 0.000) 13.660 7.491 ( -11.172 -8.337 0.000) 13.940 7.651 ( 9.589 6.039 0.000) 11.333 7.821 ( -7.809 3.023 0.000) 8.374 8.363 ( 15.052 4.657 0.000) 15.756 8.668 ( -16.089 -0.054 0.000) 16.089 8.878 ( 5.383 -3.117 0.000) 6.220 8.968 ( -3.653 -6.745 0.000) 7.671 9.117 ( 4.932 -0.681 0.000) 4.979 9.227 ( -6.585 -3.803 0.000) 7.605 9.346 ( 4.572 11.728 0.000) 12.587 9.400 ( -0.907 8.920 0.000) 8.966 9.961 ( 10.746 3.755 0.000) 11.384 10.172 ( -10.648 2.769 0.000) 11.002 10.351 ( 3.782 0.045 0.000) 3.782 10.440 ( -5.305 -0.716 0.000) 5.353 10.489 ( 5.014 -5.808 0.000) 7.673 10.584 ( -4.758 -4.511 0.000) 6.556 10.728 ( 3.583 -0.108 0.000) 3.584 10.786 ( -2.378 -0.556 0.000) 2.443 11.020 ( 1.286 0.067 0.000) 1.288 11.046 ( -1.351 -0.558 0.000) 1.462 11.362 ( -0.284 -1.760 0.000) 1.783 11.367 ( -0.815 -1.938 0.000) 2.103 11.415 ( 0.705 1.045 0.000) 1.260 11.425 ( -0.260 1.050 0.000) 1.081 11.931 ( 1.967 -7.745 0.000) 7.990 12.006 ( -5.809 -9.363 0.000) 11.019 12.413 ( 3.759 10.453 0.000) 11.109 12.490 ( -4.696 11.056 0.000) 12.012 12.707 ( 4.288 -4.157 0.000) 5.972 12.772 ( 1.020 -1.775 0.000) 2.047 13.059 ( -0.307 -2.092 0.000) 2.115 13.073 ( -0.901 1.653 0.000) 1.883 13.160 ( -2.651 -6.748 0.000) 7.250 13.181 ( -2.144 3.503 0.000) 4.106 13.218 ( 8.818 -0.822 0.000) 8.856 13.352 ( -2.228 -6.881 0.000) 7.233 13.569 ( -0.445 -5.908 0.000) 5.925 13.596 ( -1.364 -4.018 0.000) 4.244 13.949 ( 2.108 5.237 0.000) 5.646 13.981 ( -0.707 2.825 0.000) 2.913 14.326 ( 1.213 -9.474 0.000) 9.551 14.401 ( -6.669 -11.709 0.000) 13.475 15.388 ( 16.361 19.444 0.000) 25.412 15.670 ( -12.268 15.340 0.000) 19.642 18.355 ( 4.403 0.669 0.000) 4.453 18.450 ( -5.275 -1.674 0.000) 5.534 19.877 ( 6.592 2.495 0.000) 7.048 19.881 ( 3.259 1.437 0.000) 3.562 19.961 ( -4.946 1.300 0.000) 5.114 20.012 ( -6.884 0.591 0.000) 6.910 20.050 ( 0.534 -1.956 0.000) 2.027 20.074 ( -1.945 -2.390 0.000) 3.081 20.213 ( 2.239 -7.259 0.000) 7.597 20.250 ( -1.819 -6.492 0.000) 6.742 20.671 ( 7.668 2.107 0.000) 7.952 20.711 ( 6.120 5.181 0.000) 8.018 20.938 ( -0.577 2.164 0.000) 2.240 21.055 ( -10.143 4.884 0.000) 11.257 21.318 ( 7.471 5.811 0.000) 9.465 21.422 ( -2.798 4.904 0.000) 5.646 22.502 ( 7.396 -6.230 0.000) 9.671 22.693 ( -12.260 -8.326 0.000) 14.820 22.962 ( 2.317 -4.559 0.000) 5.114 23.032 ( -4.875 -6.029 0.000) 7.753 23.511 ( 2.008 -1.377 0.000) 2.435 23.542 ( -1.263 -2.397 0.000) 2.710 23.767 ( 3.480 7.110 0.000) 7.916 23.810 ( -1.148 6.219 0.000) 6.324 24.072 ( 3.151 1.252 0.000) 3.391 24.119 ( -1.746 0.167 0.000) 1.754 ======================= Grid point 12 (6/36) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 10.551 10.551 0.000) 14.921 1.372 ( 9.029 9.029 0.000) 12.769 1.505 ( -1.806 -1.806 0.000) 2.554 1.640 ( -8.536 -8.536 0.000) 12.071 1.954 ( 11.375 11.375 0.000) 16.087 2.219 ( -6.882 -6.882 0.000) 9.733 2.283 ( 7.732 7.732 0.000) 10.935 2.549 ( -12.188 -12.188 0.000) 17.237 2.611 ( 8.641 8.641 0.000) 12.220 2.702 ( -0.932 -0.932 0.000) 1.318 2.719 ( 1.646 1.646 0.000) 2.328 2.817 ( -7.593 -7.593 0.000) 10.738 2.860 ( -1.766 -1.766 0.000) 2.497 2.867 ( -2.166 -2.166 0.000) 3.063 3.371 ( 9.793 9.793 0.000) 13.849 3.386 ( 3.198 3.198 0.000) 4.523 3.436 ( -1.115 -1.115 0.000) 1.577 3.456 ( 6.810 6.810 0.000) 9.631 3.516 ( -0.808 -0.808 0.000) 1.143 3.539 ( -0.202 -0.202 0.000) 0.285 3.568 ( -3.823 -3.823 0.000) 5.406 3.593 ( -3.375 -3.375 0.000) 4.773 3.706 ( -1.299 -1.299 0.000) 1.837 3.730 ( 3.843 3.843 0.000) 5.434 3.913 ( -0.102 -0.102 0.000) 0.144 3.937 ( -3.265 -3.265 0.000) 4.618 4.012 ( 0.960 0.960 0.000) 1.358 4.076 ( -4.585 -4.585 0.000) 6.484 4.091 ( -1.189 -1.189 0.000) 1.681 4.202 ( -2.154 -2.154 0.000) 3.047 4.205 ( 0.376 0.376 0.000) 0.532 4.227 ( -9.921 -9.921 0.000) 14.031 4.378 ( 2.289 2.289 0.000) 3.237 4.411 ( -0.873 -0.873 0.000) 1.235 4.468 ( 1.019 1.019 0.000) 1.441 4.554 ( -6.126 -6.126 0.000) 8.664 4.558 ( 10.628 10.628 0.000) 15.030 4.720 ( 1.316 1.316 0.000) 1.861 4.765 ( 3.322 3.322 0.000) 4.698 4.766 ( 0.444 0.444 0.000) 0.628 4.868 ( -4.960 -4.960 0.000) 7.015 4.936 ( -7.939 -7.939 0.000) 11.228 5.018 ( 5.620 5.620 0.000) 7.947 5.050 ( 1.800 1.800 0.000) 2.545 5.166 ( 0.593 0.593 0.000) 0.839 5.240 ( -5.661 -5.661 0.000) 8.006 5.315 ( 3.737 3.737 0.000) 5.284 5.360 ( -0.494 -0.494 0.000) 0.699 5.636 ( 3.378 3.378 0.000) 4.777 5.670 ( 0.053 0.053 0.000) 0.075 6.240 ( 3.401 3.401 0.000) 4.810 6.312 ( -3.383 -3.383 0.000) 4.784 6.324 ( -2.048 -2.048 0.000) 2.897 6.338 ( -3.377 -3.377 0.000) 4.776 6.746 ( 3.684 3.684 0.000) 5.210 6.809 ( -1.311 -1.311 0.000) 1.854 6.819 ( 1.443 1.443 0.000) 2.041 6.849 ( -2.398 -2.398 0.000) 3.391 6.978 ( 7.269 7.269 0.000) 10.280 7.105 ( -0.018 -0.018 0.000) 0.025 7.155 ( 1.633 1.633 0.000) 2.309 7.318 ( -9.591 -9.591 0.000) 13.564 7.767 ( 5.476 5.476 0.000) 7.744 7.838 ( -1.575 -1.575 0.000) 2.227 8.484 ( 7.595 7.595 0.000) 10.741 8.621 ( -5.621 -5.621 0.000) 7.949 8.853 ( 0.231 0.231 0.000) 0.326 8.875 ( -2.474 -2.474 0.000) 3.498 9.109 ( 0.310 0.310 0.000) 0.438 9.147 ( -3.753 -3.753 0.000) 5.307 9.517 ( 5.188 5.188 0.000) 7.338 9.530 ( 3.666 3.666 0.000) 5.184 10.077 ( 8.354 8.354 0.000) 11.814 10.246 ( -1.800 -1.800 0.000) 2.546 10.264 ( -1.701 -1.701 0.000) 2.405 10.375 ( -6.010 -6.010 0.000) 8.500 10.458 ( 2.190 2.190 0.000) 3.097 10.510 ( -2.949 -2.949 0.000) 4.170 10.738 ( 1.225 1.225 0.000) 1.732 10.766 ( -1.477 -1.477 0.000) 2.089 11.024 ( 0.364 0.364 0.000) 0.515 11.033 ( -0.642 -0.642 0.000) 0.908 11.335 ( -0.794 -0.794 0.000) 1.122 11.337 ( -0.964 -0.964 0.000) 1.363 11.433 ( 0.754 0.754 0.000) 1.067 11.439 ( 0.251 0.251 0.000) 0.355 11.850 ( -1.026 -1.026 0.000) 1.451 11.881 ( -4.069 -4.069 0.000) 5.755 12.554 ( 4.600 4.600 0.000) 6.506 12.597 ( 0.448 0.448 0.000) 0.633 12.640 ( -0.554 -0.554 0.000) 0.784 12.711 ( -5.934 -5.934 0.000) 8.393 13.001 ( 0.677 0.677 0.000) 0.957 13.042 ( -0.637 -0.637 0.000) 0.900 13.138 ( -1.536 -1.536 0.000) 2.172 13.149 ( -4.021 -4.021 0.000) 5.686 13.289 ( 7.367 7.367 0.000) 10.419 13.359 ( 3.430 3.430 0.000) 4.851 13.483 ( -2.905 -2.905 0.000) 4.108 13.526 ( -4.099 -4.099 0.000) 5.797 14.008 ( 1.418 1.418 0.000) 2.006 14.014 ( 0.653 0.653 0.000) 0.923 14.207 ( -2.675 -2.675 0.000) 3.783 14.233 ( -5.401 -5.401 0.000) 7.638 15.707 ( 12.575 12.575 0.000) 17.784 15.828 ( 0.567 0.567 0.000) 0.802 18.376 ( 1.512 1.512 0.000) 2.138 18.411 ( -2.138 -2.138 0.000) 3.024 19.923 ( 2.969 2.969 0.000) 4.199 19.943 ( 4.272 4.272 0.000) 6.041 19.989 ( -1.635 -1.635 0.000) 2.312 19.996 ( -0.341 -0.341 0.000) 0.483 20.020 ( -1.812 -1.812 0.000) 2.563 20.020 ( -1.764 -1.764 0.000) 2.494 20.112 ( -2.517 -2.517 0.000) 3.559 20.129 ( -4.729 -4.729 0.000) 6.688 20.771 ( 6.769 6.769 0.000) 9.572 20.835 ( 4.824 4.824 0.000) 6.822 20.929 ( -0.679 -0.679 0.000) 0.961 21.026 ( -6.025 -6.025 0.000) 8.520 21.454 ( 6.750 6.750 0.000) 9.546 21.511 ( 1.707 1.707 0.000) 2.414 22.423 ( -0.154 -0.154 0.000) 0.217 22.514 ( -8.764 -8.764 0.000) 12.394 22.908 ( -0.743 -0.743 0.000) 1.050 22.936 ( -3.527 -3.527 0.000) 4.988 23.509 ( 0.501 0.501 0.000) 0.709 23.519 ( -0.595 -0.595 0.000) 0.841 23.862 ( 2.834 2.834 0.000) 4.008 23.878 ( 1.144 1.144 0.000) 1.618 24.100 ( 1.460 1.460 0.000) 2.065 24.118 ( -0.409 -0.409 0.000) 0.578 ======================= Grid point 25 (7/36) ======================= q-point: ( 0.00 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( -0.000 0.000 27.068) 27.068 0.529 ( 0.000 0.000 27.068) 27.068 1.004 ( 0.000 0.000 51.215) 51.215 1.725 ( 0.000 -0.000 6.633) 6.633 2.194 ( 0.000 0.000 0.948) 0.948 2.201 ( 0.000 0.000 -5.004) 5.004 2.201 ( 0.000 0.000 -5.004) 5.004 2.604 ( 0.000 0.000 8.588) 8.588 2.604 ( -0.000 -0.000 8.588) 8.588 2.609 ( 0.000 0.000 0.944) 0.944 2.643 ( -0.000 0.000 0.480) 0.480 3.147 ( 0.000 0.000 2.470) 2.470 3.183 ( 0.000 0.000 -3.303) 3.303 3.183 ( -0.000 -0.000 -3.303) 3.303 3.222 ( 0.000 0.000 6.675) 6.675 3.260 ( -0.000 -0.000 -6.186) 6.186 3.450 ( 0.000 0.000 0.943) 0.943 3.450 ( -0.000 -0.000 0.943) 0.943 3.489 ( -0.000 0.000 0.437) 0.437 3.609 ( 0.000 0.000 0.663) 0.663 3.609 ( 0.000 0.000 0.663) 0.663 3.828 ( 0.000 0.000 -8.859) 8.859 3.862 ( -0.000 -0.000 -3.747) 3.747 3.922 ( 0.000 0.000 -2.890) 2.890 3.922 ( -0.000 -0.000 -2.890) 2.890 4.015 ( 0.000 0.000 7.247) 7.247 4.016 ( 0.000 0.000 -7.963) 7.963 4.027 ( 0.000 0.000 0.718) 0.718 4.027 ( 0.000 0.000 0.718) 0.718 4.129 ( 0.000 0.000 0.909) 0.909 4.231 ( 0.000 0.000 -6.130) 6.130 4.231 ( 0.000 0.000 -6.130) 6.130 4.251 ( 0.000 0.000 0.446) 0.446 4.550 ( 0.000 0.000 8.103) 8.103 4.550 ( 0.000 0.000 8.103) 8.103 4.588 ( 0.000 0.000 1.440) 1.440 4.655 ( -0.000 0.000 -9.201) 9.201 4.655 ( 0.000 0.000 -9.201) 9.201 4.771 ( 0.000 0.000 1.081) 1.081 4.795 ( -0.000 -0.000 3.441) 3.441 4.832 ( -0.000 0.000 -5.526) 5.526 5.030 ( 0.000 0.000 9.185) 9.185 5.030 ( 0.000 0.000 9.185) 9.185 5.067 ( 0.000 0.000 -9.254) 9.254 5.178 ( 0.000 0.000 0.825) 0.825 5.377 ( 0.000 0.000 -0.437) 0.437 5.377 ( 0.000 0.000 -0.437) 0.437 5.407 ( 0.000 0.000 3.920) 3.920 5.730 ( -0.000 -0.000 19.108) 19.108 5.733 ( 0.000 -0.000 1.727) 1.727 5.733 ( 0.000 0.000 1.727) 1.727 6.307 ( -0.000 0.000 -7.346) 7.346 6.476 ( 0.000 0.000 -4.661) 4.661 6.613 ( 0.000 0.000 -0.764) 0.764 6.699 ( 0.000 -0.000 5.711) 5.711 6.703 ( 0.000 0.000 0.054) 0.054 6.772 ( 0.000 0.000 -1.381) 1.381 6.921 ( 0.000 0.000 1.388) 1.388 6.921 ( 0.000 0.000 1.388) 1.388 6.992 ( 0.000 0.000 2.803) 2.803 7.123 ( 0.000 0.000 0.639) 0.639 7.286 ( 0.000 0.000 -0.976) 0.976 7.852 ( 0.000 0.000 -2.951) 2.951 7.852 ( -0.000 -0.000 -2.951) 2.951 7.929 ( 0.000 0.000 -0.456) 0.456 8.772 ( 0.000 0.000 1.913) 1.913 8.772 ( 0.000 0.000 1.913) 1.913 8.910 ( 0.000 0.000 -3.182) 3.182 9.169 ( 0.000 0.000 1.434) 1.434 9.169 ( 0.000 0.000 1.434) 1.434 9.218 ( 0.000 0.000 -3.215) 3.215 9.435 ( 0.000 0.000 -3.612) 3.612 9.685 ( 0.000 0.000 1.996) 1.996 10.236 ( 0.000 -0.000 -2.379) 2.379 10.315 ( 0.000 0.000 -4.958) 4.958 10.315 ( 0.000 0.000 -4.958) 4.958 10.605 ( -0.000 0.000 -2.529) 2.529 10.605 ( -0.000 -0.000 -2.529) 2.529 10.743 ( 0.000 0.000 -1.695) 1.695 10.812 ( 0.000 0.000 -2.055) 2.055 11.302 ( -0.000 -0.000 31.066) 31.066 11.421 ( -0.000 -0.000 4.210) 4.210 11.421 ( -0.000 -0.000 4.210) 4.210 11.491 ( -0.000 0.000 6.855) 6.855 11.491 ( -0.000 -0.000 6.855) 6.855 11.984 ( 0.000 0.000 -5.255) 5.255 11.984 ( 0.000 0.000 -5.255) 5.255 12.331 ( 0.000 0.000 7.685) 7.685 12.571 ( -0.000 -0.000 -3.774) 3.774 12.590 ( 0.000 0.000 1.815) 1.815 12.590 ( -0.000 0.000 1.815) 1.815 12.767 ( 0.000 -0.000 -0.441) 0.441 12.767 ( 0.000 0.000 -0.441) 0.441 12.903 ( 0.000 0.000 0.283) 0.283 13.065 ( -0.000 -0.000 11.386) 11.386 13.111 ( 0.000 0.000 2.754) 2.754 13.190 ( -0.000 -0.000 5.727) 5.727 13.598 ( 0.000 0.000 0.802) 0.802 13.598 ( -0.000 -0.000 0.802) 0.802 13.605 ( -0.000 -0.000 -1.404) 1.404 13.712 ( 0.000 0.000 0.058) 0.058 13.878 ( -0.000 -0.000 -1.385) 1.385 14.419 ( 0.000 0.000 -1.312) 1.312 14.419 ( 0.000 0.000 -1.312) 1.312 14.609 ( 0.000 -0.000 -16.805) 16.805 14.609 ( 0.000 0.000 -16.805) 16.805 18.132 ( 0.000 0.000 -10.860) 10.860 18.494 ( 0.000 0.000 -13.372) 13.372 19.785 ( 0.000 0.000 8.408) 8.408 20.047 ( 0.000 0.000 1.114) 1.114 20.047 ( 0.000 0.000 1.114) 1.114 20.139 ( -0.000 -0.000 1.925) 1.925 20.181 ( -0.000 0.000 -0.239) 0.239 20.276 ( 0.000 -0.000 -0.688) 0.688 20.311 ( 0.000 0.000 -2.757) 2.757 20.311 ( 0.000 -0.000 -2.757) 2.757 20.332 ( 0.000 0.000 -2.399) 2.399 21.211 ( -0.000 -0.000 16.580) 16.580 21.211 ( -0.000 0.000 16.580) 16.580 21.319 ( -0.000 0.000 -2.054) 2.054 21.319 ( -0.000 0.000 -2.054) 2.054 21.363 ( 0.000 0.000 8.402) 8.402 22.991 ( 0.000 0.000 1.722) 1.722 22.991 ( -0.000 0.000 1.722) 1.722 23.124 ( 0.000 0.000 -12.903) 12.903 23.305 ( 0.000 0.000 2.531) 2.531 23.412 ( 0.000 0.000 -2.233) 2.233 23.412 ( 0.000 0.000 -2.233) 2.233 23.516 ( 0.000 0.000 -0.890) 0.890 23.639 ( 0.000 0.000 0.147) 0.147 23.971 ( 0.000 0.000 -1.303) 1.303 24.108 ( 0.000 0.000 -4.276) 4.276 ======================= Grid point 26 (8/36) ======================= q-point: ( 0.20 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( 18.858 0.000 18.124) 26.155 0.780 ( 18.758 0.000 20.562) 27.833 1.350 ( 31.758 0.000 32.503) 45.442 1.674 ( -5.841 0.000 4.792) 7.555 1.947 ( -15.616 0.000 1.905) 15.732 2.242 ( 4.068 0.000 -1.274) 4.263 2.318 ( 3.942 0.000 0.684) 4.001 2.538 ( -4.890 0.000 6.713) 8.305 2.563 ( -0.557 0.000 4.220) 4.257 2.713 ( 5.267 0.000 0.682) 5.311 2.756 ( 9.829 0.000 -0.392) 9.837 3.071 ( -8.561 0.000 -0.932) 8.611 3.109 ( -6.041 0.000 -8.186) 10.174 3.120 ( -1.793 0.000 2.242) 2.871 3.248 ( 1.964 0.000 3.027) 3.608 3.272 ( -2.339 0.000 -2.450) 3.387 3.382 ( -6.147 0.000 2.731) 6.726 3.424 ( -3.485 0.000 -0.953) 3.613 3.488 ( 1.879 0.000 4.877) 5.226 3.592 ( -4.119 0.000 5.977) 7.259 3.623 ( -3.037 0.000 0.297) 3.051 3.770 ( -3.276 0.000 -3.905) 5.097 3.819 ( -6.413 0.000 -2.601) 6.920 3.887 ( 3.848 0.000 -6.994) 7.983 3.901 ( -7.305 0.000 2.445) 7.703 3.912 ( -0.292 0.000 -2.620) 2.637 3.989 ( 1.809 0.000 -5.989) 6.256 3.999 ( -2.475 0.000 3.375) 4.185 4.157 ( -5.385 0.000 -3.208) 6.268 4.187 ( 8.668 0.000 -1.277) 8.762 4.257 ( 8.262 0.000 -0.127) 8.263 4.299 ( 6.032 0.000 -6.427) 8.814 4.341 ( 8.468 0.000 -0.168) 8.470 4.399 ( -7.978 0.000 3.963) 8.908 4.458 ( -3.118 0.000 9.108) 9.627 4.516 ( -7.620 0.000 -2.168) 7.923 4.631 ( -0.234 0.000 -1.499) 1.517 4.701 ( -5.141 0.000 6.048) 7.938 4.713 ( 3.853 0.000 -0.732) 3.922 4.753 ( -3.196 0.000 2.753) 4.218 4.863 ( 7.910 0.000 -0.001) 7.910 5.037 ( 1.272 0.000 -0.778) 1.491 5.078 ( 4.299 0.000 8.068) 9.142 5.098 ( -2.362 0.000 -1.285) 2.689 5.167 ( -0.808 0.000 0.273) 0.853 5.328 ( -3.480 0.000 -0.284) 3.492 5.372 ( -1.828 0.000 1.854) 2.604 5.399 ( 0.633 0.000 2.089) 2.182 5.564 ( -5.701 0.000 6.747) 8.834 5.690 ( -4.492 0.000 2.137) 4.974 6.069 ( 12.415 0.000 -0.261) 12.418 6.385 ( 4.734 0.000 -5.184) 7.020 6.450 ( 0.979 0.000 -2.988) 3.145 6.584 ( -3.371 0.000 0.777) 3.459 6.615 ( -5.032 0.000 3.407) 6.077 6.705 ( 0.191 0.000 0.378) 0.424 6.775 ( 0.846 0.000 -0.813) 1.173 6.878 ( -3.384 0.000 0.434) 3.411 6.931 ( -1.798 0.000 2.970) 3.472 7.054 ( -5.949 0.000 -0.507) 5.970 7.107 ( 11.378 0.000 1.292) 11.451 7.380 ( 8.477 0.000 -0.618) 8.500 7.775 ( -7.682 0.000 -2.261) 8.008 7.838 ( -2.986 0.000 -4.285) 5.223 8.040 ( 10.282 0.000 -1.288) 10.362 8.817 ( 4.884 0.000 0.998) 4.985 8.944 ( 1.616 0.000 -4.127) 4.432 8.972 ( 5.566 0.000 -2.883) 6.269 8.988 ( -3.789 0.000 -1.450) 4.057 9.148 ( -2.245 0.000 1.496) 2.698 9.291 ( 1.742 0.000 -0.657) 1.862 9.373 ( -6.031 0.000 -3.701) 7.076 9.754 ( 6.905 0.000 1.371) 7.040 10.247 ( 1.223 0.000 -3.132) 3.362 10.270 ( -4.911 0.000 -3.942) 6.297 10.348 ( 2.069 0.000 -7.531) 7.810 10.573 ( -2.394 0.000 -1.095) 2.633 10.633 ( 2.795 0.000 -2.967) 4.076 10.711 ( -2.967 0.000 -1.221) 3.208 10.796 ( -1.501 0.000 -2.446) 2.870 11.315 ( 1.341 0.000 30.678) 30.707 11.422 ( 0.056 0.000 4.798) 4.799 11.426 ( 0.535 0.000 4.475) 4.507 11.485 ( -0.643 0.000 7.138) 7.167 11.485 ( -0.725 0.000 6.654) 6.693 11.701 ( -18.248 0.000 33.042) 37.746 12.000 ( 1.833 0.000 -4.377) 4.745 12.196 ( -1.973 0.000 1.775) 2.654 12.388 ( -10.522 0.000 -1.111) 10.580 12.391 ( -9.212 0.000 5.179) 10.568 12.656 ( 0.303 0.000 -4.006) 4.017 12.789 ( 3.412 0.000 2.353) 4.145 12.829 ( 13.511 0.000 2.211) 13.690 13.006 ( 7.426 0.000 -0.014) 7.426 13.122 ( 0.868 0.000 1.959) 2.143 13.188 ( 0.383 0.000 5.387) 5.401 13.473 ( -10.355 0.000 0.680) 10.377 13.479 ( 5.347 0.000 -7.790) 9.448 13.662 ( 5.927 0.000 -2.040) 6.268 13.675 ( -2.265 0.000 1.960) 2.995 13.688 ( 4.741 0.000 -2.609) 5.412 13.927 ( 2.712 0.000 -0.643) 2.787 14.416 ( -0.231 0.000 -2.186) 2.198 14.562 ( -4.517 0.000 -15.036) 15.699 14.680 ( 7.489 0.000 -19.069) 20.487 14.797 ( 22.840 0.000 -36.962) 43.449 18.161 ( 3.033 0.000 -10.843) 11.260 18.453 ( -4.117 0.000 -12.740) 13.388 19.814 ( 3.127 0.000 7.198) 7.848 20.014 ( -2.548 0.000 2.809) 3.792 20.051 ( 0.304 0.000 1.063) 1.106 20.126 ( -1.189 0.000 2.050) 2.370 20.147 ( -5.538 0.000 1.279) 5.684 20.197 ( -5.756 0.000 0.419) 5.771 20.286 ( -1.074 0.000 -1.693) 2.005 20.327 ( -0.747 0.000 -0.755) 1.063 20.425 ( 9.427 0.000 -2.616) 9.784 21.055 ( -12.050 0.000 27.778) 30.279 21.139 ( -10.744 0.000 0.059) 10.744 21.199 ( -3.060 0.000 19.498) 19.737 21.284 ( 4.713 0.000 15.763) 16.452 21.449 ( 3.253 0.000 5.755) 6.611 22.622 ( -13.178 0.000 12.839) 18.398 22.958 ( -13.135 0.000 -9.580) 16.258 23.002 ( 1.176 0.000 1.666) 2.039 23.225 ( -5.813 0.000 1.308) 5.959 23.481 ( 4.709 0.000 -0.862) 4.787 23.504 ( 6.107 0.000 -4.707) 7.710 23.619 ( 2.776 0.000 -6.474) 7.044 23.633 ( -0.667 0.000 0.079) 0.672 23.980 ( 1.818 0.000 -1.177) 2.166 24.101 ( -0.740 0.000 -4.324) 4.387 ======================= Grid point 27 (9/36) ======================= q-point: ( 0.40 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 20.743 0.000 9.578) 22.848 1.158 ( 20.782 0.000 13.605) 24.840 1.481 ( -14.748 0.000 4.938) 15.553 1.544 ( -18.504 0.000 6.945) 19.764 2.063 ( 29.599 0.000 14.030) 32.756 2.336 ( 5.372 0.000 3.819) 6.592 2.349 ( -2.069 0.000 3.645) 4.191 2.437 ( -5.356 0.000 5.617) 7.761 2.592 ( 5.602 0.000 3.745) 6.738 2.821 ( 5.616 0.000 -2.633) 6.202 2.871 ( -13.001 0.000 -3.891) 13.571 2.926 ( -6.167 0.000 -3.901) 7.297 2.974 ( 2.926 0.000 -3.739) 4.748 3.118 ( -9.368 0.000 0.088) 9.368 3.126 ( 2.906 0.000 4.238) 5.138 3.225 ( -6.359 0.000 4.955) 8.062 3.331 ( 4.157 0.000 2.280) 4.741 3.363 ( -1.005 0.000 0.148) 1.016 3.418 ( -6.758 0.000 5.344) 8.615 3.467 ( -9.358 0.000 2.054) 9.581 3.632 ( 8.252 0.000 4.355) 9.330 3.770 ( -5.499 0.000 4.093) 6.855 3.803 ( 3.403 0.000 -4.011) 5.260 3.813 ( 3.073 0.000 -2.748) 4.122 3.862 ( -2.736 0.000 -3.476) 4.424 3.927 ( -6.555 0.000 0.025) 6.555 3.997 ( 4.651 0.000 -5.201) 6.977 4.032 ( 1.382 0.000 -7.090) 7.223 4.136 ( 4.326 0.000 -4.529) 6.263 4.245 ( -0.467 0.000 -0.383) 0.604 4.265 ( -7.490 0.000 -3.806) 8.402 4.282 ( -4.211 0.000 -2.641) 4.971 4.476 ( 10.867 0.000 1.767) 11.010 4.476 ( 5.122 0.000 5.535) 7.541 4.502 ( 6.896 0.000 2.231) 7.249 4.512 ( 3.199 0.000 0.905) 3.325 4.623 ( -4.050 0.000 1.608) 4.357 4.646 ( -4.593 0.000 0.291) 4.603 4.674 ( 0.959 0.000 0.783) 1.238 4.729 ( -1.978 0.000 -2.631) 3.292 4.967 ( -2.017 0.000 1.674) 2.622 5.025 ( 7.531 0.000 0.189) 7.534 5.043 ( -6.606 0.000 0.432) 6.620 5.117 ( -2.078 0.000 2.686) 3.396 5.201 ( 5.331 0.000 2.641) 5.950 5.304 ( -4.871 0.000 3.459) 5.974 5.330 ( 4.578 0.000 1.501) 4.818 5.446 ( -6.641 0.000 2.974) 7.277 5.449 ( 4.747 0.000 1.871) 5.102 5.572 ( -7.334 0.000 2.583) 7.776 6.237 ( 6.717 0.000 -0.602) 6.744 6.343 ( -4.648 0.000 -2.008) 5.063 6.526 ( -1.353 0.000 2.659) 2.983 6.542 ( -2.768 0.000 1.719) 3.258 6.609 ( 9.233 0.000 -1.062) 9.294 6.702 ( -1.091 0.000 0.972) 1.462 6.813 ( 3.013 0.000 0.398) 3.039 6.835 ( 0.025 0.000 -1.281) 1.281 6.878 ( -3.438 0.000 1.836) 3.898 6.919 ( -7.596 0.000 -2.125) 7.888 7.346 ( 13.045 0.000 0.464) 13.053 7.561 ( 9.862 0.000 -1.084) 9.921 7.585 ( -11.802 0.000 -0.858) 11.833 7.732 ( -7.763 0.000 -2.639) 8.200 8.302 ( 16.861 0.000 -1.525) 16.930 8.647 ( -18.479 0.000 -1.698) 18.556 8.944 ( 7.679 0.000 0.284) 7.684 9.066 ( -2.300 0.000 -0.981) 2.501 9.104 ( 3.723 0.000 -0.832) 3.814 9.156 ( 7.997 0.000 -1.699) 8.175 9.234 ( -7.803 0.000 -3.493) 8.550 9.269 ( -3.816 0.000 -0.348) 3.832 9.927 ( 10.646 0.000 -0.090) 10.647 10.128 ( -9.751 0.000 -1.955) 9.945 10.286 ( 2.846 0.000 -4.927) 5.690 10.344 ( -2.573 0.000 -7.423) 7.856 10.569 ( 2.499 0.000 -0.304) 2.517 10.640 ( -4.230 0.000 -0.932) 4.331 10.698 ( 3.592 0.000 -3.452) 4.982 10.758 ( -2.601 0.000 -3.217) 4.137 11.354 ( 2.847 0.000 28.793) 28.933 11.412 ( -2.040 0.000 14.062) 14.210 11.441 ( 1.058 0.000 5.184) 5.290 11.465 ( -1.285 0.000 6.032) 6.168 11.472 ( -0.437 0.000 10.224) 10.234 11.495 ( -4.404 0.000 25.412) 25.791 12.065 ( 5.299 0.000 -2.797) 5.992 12.201 ( -8.842 0.000 -1.749) 9.013 12.207 ( 2.190 0.000 -0.157) 2.196 12.270 ( -4.485 0.000 2.218) 5.004 12.701 ( 4.807 0.000 -3.634) 6.026 12.796 ( -3.409 0.000 -0.832) 3.509 13.043 ( 7.254 0.000 2.135) 7.562 13.118 ( -1.764 0.000 2.071) 2.721 13.140 ( 6.845 0.000 1.452) 6.998 13.255 ( 7.813 0.000 2.685) 8.261 13.283 ( -8.731 0.000 1.935) 8.943 13.429 ( -8.167 0.000 -0.535) 8.184 13.669 ( 2.113 0.000 0.374) 2.146 13.711 ( -1.442 0.000 0.241) 1.462 13.807 ( 8.252 0.000 -2.411) 8.597 13.926 ( -3.315 0.000 -1.133) 3.503 14.420 ( 1.042 0.000 -5.108) 5.213 14.470 ( -4.278 0.000 -10.297) 11.150 14.854 ( 9.765 0.000 -24.593) 26.460 14.983 ( -1.410 0.000 -34.698) 34.727 18.242 ( 5.329 0.000 -10.979) 12.204 18.353 ( -5.992 0.000 -11.625) 13.079 19.902 ( 6.044 0.000 4.797) 7.717 19.982 ( -0.255 0.000 4.872) 4.879 20.023 ( -4.938 0.000 5.625) 7.485 20.023 ( -5.231 0.000 2.016) 5.606 20.098 ( -0.592 0.000 2.546) 2.614 20.113 ( -1.764 0.000 1.237) 2.155 20.291 ( 0.966 0.000 -0.895) 1.317 20.310 ( -0.977 0.000 -0.760) 1.238 20.646 ( 13.212 0.000 -2.347) 13.419 20.904 ( -13.479 0.000 -1.577) 13.571 21.014 ( 4.396 0.000 26.104) 26.471 21.120 ( -5.405 0.000 21.463) 22.133 21.391 ( 5.449 0.000 12.500) 13.636 21.464 ( -1.735 0.000 8.626) 8.799 22.563 ( 3.917 0.000 -0.520) 3.951 22.715 ( -11.299 0.000 -6.379) 12.976 23.041 ( 3.097 0.000 1.466) 3.426 23.119 ( -5.063 0.000 1.219) 5.208 23.560 ( 3.457 0.000 -0.366) 3.476 23.592 ( 3.144 0.000 -5.077) 5.972 23.610 ( -1.855 0.000 -0.100) 1.857 23.629 ( -0.919 0.000 -5.401) 5.478 24.031 ( 2.940 0.000 -2.885) 4.119 24.077 ( -1.831 0.000 -3.976) 4.377 ======================= Grid point 31 (10/36) ======================= q-point: ( 0.20 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 15.236 15.236 14.318) 25.871 0.927 ( 13.893 13.893 18.002) 26.648 1.607 ( 23.512 23.512 21.913) 39.822 1.712 ( 1.883 1.883 3.573) 4.456 1.837 ( -9.766 -9.766 2.076) 13.967 2.140 ( -9.245 -9.245 5.717) 14.270 2.371 ( 6.423 6.423 -0.898) 9.127 2.472 ( -4.401 -4.401 3.022) 6.919 2.649 ( 1.925 1.925 8.332) 8.766 2.660 ( 1.416 1.416 0.474) 2.058 2.841 ( 4.159 4.159 -3.714) 6.956 3.004 ( -6.165 -6.165 -0.334) 8.725 3.005 ( -7.553 -7.553 -8.282) 13.516 3.158 ( 3.440 3.440 2.592) 5.512 3.187 ( -5.832 -5.832 0.020) 8.248 3.288 ( 2.725 2.725 1.237) 4.047 3.347 ( -3.657 -3.657 2.472) 5.732 3.475 ( 1.398 1.398 1.775) 2.657 3.526 ( 4.658 4.658 5.250) 8.424 3.578 ( -2.787 -2.787 3.690) 5.400 3.651 ( -0.998 -0.998 1.016) 1.738 3.734 ( -1.471 -1.471 -2.509) 3.259 3.773 ( -5.045 -5.045 -0.585) 7.159 3.795 ( -4.469 -4.469 2.088) 6.656 3.890 ( -0.312 -0.312 -4.788) 4.808 3.969 ( -2.720 -2.720 1.642) 4.182 3.987 ( 2.059 2.059 -2.813) 4.048 4.035 ( 3.043 3.043 -4.245) 6.045 4.120 ( 2.951 2.951 -0.538) 4.208 4.137 ( -3.808 -3.808 -4.554) 7.053 4.300 ( 2.825 2.825 2.417) 4.670 4.353 ( 3.249 3.249 -2.436) 5.200 4.372 ( 4.067 4.067 -0.954) 5.830 4.377 ( -3.612 -3.612 -2.374) 5.633 4.440 ( -1.156 -1.156 -1.016) 1.925 4.505 ( 0.773 0.773 8.817) 8.885 4.515 ( -5.207 -5.207 -0.215) 7.367 4.672 ( 1.228 1.228 -6.309) 6.543 4.722 ( -4.761 -4.761 1.885) 6.992 4.811 ( -0.613 -0.613 -0.181) 0.885 4.858 ( 4.345 4.345 4.789) 7.790 5.008 ( -4.327 -4.327 -2.296) 6.537 5.118 ( 3.560 3.560 3.036) 5.879 5.129 ( 0.684 0.684 2.438) 2.623 5.160 ( 0.650 0.650 3.693) 3.806 5.269 ( -2.667 -2.667 3.091) 4.876 5.369 ( -0.583 -0.583 3.433) 3.530 5.419 ( 0.410 0.410 -1.087) 1.232 5.557 ( -1.440 -1.440 5.161) 5.549 5.683 ( -1.512 -1.512 -0.335) 2.164 6.127 ( 5.300 5.300 3.697) 8.357 6.422 ( -1.579 -1.579 -1.700) 2.806 6.430 ( 2.531 2.531 -2.431) 4.327 6.535 ( -4.080 -4.080 0.450) 5.788 6.556 ( -1.973 -1.973 1.138) 3.014 6.765 ( 3.957 3.957 0.276) 5.603 6.780 ( 0.574 0.574 -1.543) 1.743 6.848 ( -2.256 -2.256 2.420) 4.004 7.003 ( -4.769 -4.769 -1.226) 6.855 7.044 ( 3.756 3.756 0.892) 5.386 7.064 ( 2.012 2.012 0.406) 2.874 7.472 ( 8.137 8.137 -0.035) 11.507 7.660 ( -8.287 -8.287 -1.969) 11.884 7.876 ( -0.767 -0.767 -3.594) 3.754 8.117 ( 8.529 8.529 -1.235) 12.125 8.807 ( 1.599 1.599 0.623) 2.346 8.907 ( -8.730 -8.730 -1.674) 12.459 9.006 ( 3.253 3.253 -3.067) 5.529 9.030 ( -3.175 -3.175 -0.644) 4.536 9.146 ( 9.678 9.678 -2.982) 14.008 9.312 ( -4.930 -4.930 -3.238) 7.687 9.368 ( 3.323 3.323 -0.666) 4.746 9.806 ( 5.563 5.563 0.930) 7.922 10.254 ( 0.650 0.650 -3.584) 3.700 10.288 ( -1.474 -1.474 -4.173) 4.665 10.315 ( -0.681 -0.681 -7.045) 7.110 10.543 ( -2.783 -2.783 -0.810) 4.018 10.643 ( 1.720 1.720 -2.778) 3.692 10.675 ( -3.501 -3.501 -1.048) 5.060 10.788 ( -1.090 -1.090 -2.779) 3.178 11.326 ( 1.146 1.146 30.337) 30.380 11.417 ( -0.326 -0.326 5.448) 5.468 11.431 ( 0.327 0.327 5.419) 5.439 11.464 ( -1.407 -1.407 7.350) 7.615 11.491 ( -0.066 -0.066 6.519) 6.520 11.607 ( -8.118 -8.118 37.431) 39.152 11.915 ( -2.671 -2.671 -2.504) 4.532 12.120 ( -6.780 -6.780 -2.781) 9.983 12.357 ( 1.935 1.935 3.822) 4.701 12.550 ( 0.512 0.512 -2.554) 2.654 12.595 ( 0.357 0.357 -3.826) 3.859 12.742 ( 0.779 0.779 2.784) 2.994 12.974 ( 9.626 9.626 1.462) 13.692 13.047 ( 1.787 1.787 -0.340) 2.550 13.137 ( 1.735 1.735 1.651) 2.957 13.225 ( 2.852 2.852 5.411) 6.749 13.325 ( -4.872 -4.872 -3.561) 7.756 13.347 ( -10.294 -10.294 0.818) 14.581 13.611 ( -2.080 -2.080 -0.156) 2.945 13.654 ( -1.564 -1.564 2.355) 3.231 13.877 ( 6.309 6.309 -2.106) 9.168 13.962 ( 2.331 2.331 -0.254) 3.306 14.334 ( -3.968 -3.968 -1.716) 5.868 14.445 ( -7.285 -7.285 -11.279) 15.276 14.847 ( 12.104 12.104 -22.574) 28.330 15.076 ( 16.257 16.257 -44.568) 50.149 18.184 ( 2.397 2.397 -10.835) 11.353 18.419 ( -3.362 -3.362 -12.271) 13.159 19.841 ( 2.869 2.869 6.224) 7.430 20.008 ( -1.425 -1.425 4.230) 4.685 20.023 ( -1.019 -1.019 0.758) 1.628 20.108 ( -1.549 -1.549 1.900) 2.900 20.149 ( -3.130 -3.130 -0.275) 4.435 20.186 ( -1.126 -1.126 1.410) 2.127 20.207 ( -4.594 -4.594 2.401) 6.927 20.297 ( -2.335 -2.335 0.953) 3.437 20.526 ( 8.914 8.914 -2.242) 12.804 20.855 ( -5.308 -5.308 23.101) 24.290 21.188 ( -1.553 -1.553 19.829) 19.950 21.310 ( 4.281 4.281 12.127) 13.554 21.339 ( -3.077 -3.077 13.803) 14.472 21.381 ( 2.775 2.775 -1.786) 4.311 22.516 ( -6.212 -6.212 8.654) 12.332 22.840 ( -10.220 -10.220 -8.844) 16.945 22.977 ( -1.135 -1.135 2.152) 2.685 23.151 ( -5.656 -5.656 1.258) 8.097 23.479 ( 1.754 1.754 0.427) 2.517 23.566 ( -1.315 -1.315 -0.344) 1.892 23.613 ( 6.395 6.395 -5.572) 10.623 23.726 ( 3.309 3.309 -6.056) 7.653 23.997 ( 1.828 1.828 -1.769) 3.132 24.097 ( -0.463 -0.463 -4.284) 4.333 ======================= Grid point 32 (11/36) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 17.423 8.130 11.993) 22.660 1.252 ( 19.115 10.111 9.590) 23.656 1.567 ( -15.127 3.872 5.515) 16.560 1.607 ( -15.076 9.636 5.223) 18.639 2.047 ( 11.502 -3.198 4.856) 12.888 2.087 ( 4.956 -10.833 5.182) 12.991 2.424 ( 4.575 -4.677 2.297) 6.934 2.498 ( 3.509 2.969 0.493) 4.623 2.652 ( 2.091 5.834 5.795) 8.484 2.722 ( 0.331 -4.222 -0.807) 4.311 2.855 ( -3.432 -2.497 0.385) 4.262 2.887 ( 1.062 -3.439 -3.016) 4.696 2.929 ( -2.755 -6.518 -1.936) 7.336 3.012 ( -12.866 0.206 9.218) 15.829 3.263 ( 5.706 7.775 -0.158) 9.645 3.303 ( 1.048 1.039 2.513) 2.915 3.353 ( 3.789 2.972 1.709) 5.110 3.400 ( -6.222 7.191 1.275) 9.594 3.483 ( -7.511 1.923 1.259) 7.855 3.502 ( -8.426 6.563 3.940) 11.384 3.641 ( 2.794 -3.198 2.270) 4.815 3.688 ( 0.067 -2.287 4.708) 5.234 3.719 ( 3.371 -3.661 0.692) 5.024 3.843 ( 4.257 -0.181 -3.709) 5.649 3.865 ( -6.265 0.283 0.918) 6.338 3.894 ( -1.777 0.012 -4.936) 5.247 4.041 ( 3.212 -2.316 -0.844) 4.049 4.082 ( -1.351 -4.896 -2.809) 5.804 4.131 ( 6.593 4.133 -6.531) 10.159 4.256 ( 6.113 -3.510 -2.917) 7.629 4.270 ( -6.144 2.876 -3.584) 7.673 4.289 ( -1.409 1.577 1.277) 2.471 4.389 ( -1.984 0.693 -2.984) 3.650 4.401 ( 1.670 -4.309 3.918) 6.059 4.447 ( -1.648 -6.060 2.513) 6.764 4.491 ( 4.052 -3.180 -1.939) 5.504 4.576 ( 1.506 0.525 -0.925) 1.843 4.589 ( -4.689 -5.041 1.872) 7.135 4.748 ( 6.444 1.344 -4.415) 7.926 4.805 ( 0.148 -2.099 -2.543) 3.301 4.885 ( -3.131 -2.229 -0.579) 3.886 4.903 ( -5.580 -3.622 1.077) 6.740 5.115 ( 1.263 2.589 6.590) 7.193 5.153 ( -1.522 2.497 5.628) 6.343 5.213 ( 5.237 -1.755 1.661) 5.768 5.288 ( 1.887 1.664 3.005) 3.919 5.338 ( -1.985 -0.702 2.666) 3.398 5.389 ( -3.221 -0.721 3.052) 4.495 5.552 ( 2.097 5.196 0.981) 5.688 5.623 ( -4.322 3.469 0.049) 5.542 6.244 ( 6.473 1.060 2.750) 7.112 6.355 ( -4.873 0.976 0.141) 4.972 6.432 ( -0.695 -5.759 2.684) 6.392 6.456 ( -3.190 -6.098 2.033) 7.176 6.661 ( 9.691 1.539 -3.029) 10.270 6.779 ( 0.488 3.152 -0.125) 3.192 6.803 ( -2.065 0.370 0.963) 2.308 6.820 ( -3.230 2.245 -1.236) 4.124 6.911 ( -0.647 -0.108 -1.220) 1.385 6.973 ( -4.371 6.614 0.107) 7.928 7.264 ( 11.576 -6.647 -0.239) 13.351 7.477 ( -10.595 -8.305 -1.314) 13.526 7.645 ( 9.103 6.641 -0.047) 11.268 7.800 ( -6.649 3.902 -1.462) 7.847 8.347 ( 14.906 4.554 -1.639) 15.672 8.649 ( -15.974 -0.285 -1.942) 16.094 8.884 ( 5.236 -3.160 0.535) 6.139 8.973 ( -3.561 -6.766 0.470) 7.660 9.082 ( 4.695 -0.974 -3.424) 5.892 9.190 ( -6.624 -3.775 -3.777) 8.508 9.314 ( 6.638 11.211 -1.877) 13.163 9.391 ( -1.409 8.562 -0.472) 8.690 9.958 ( 9.930 3.507 -0.350) 10.537 10.151 ( -9.493 2.490 -2.232) 10.065 10.292 ( 2.352 0.145 -5.323) 5.821 10.331 ( -0.812 -1.789 -7.458) 7.713 10.519 ( 1.604 -4.194 0.196) 4.494 10.591 ( -4.846 -4.561 -0.671) 6.688 10.695 ( 3.299 -0.088 -3.281) 4.654 10.753 ( -2.555 -0.675 -3.298) 4.227 11.359 ( 2.443 0.558 28.633) 28.742 11.408 ( -1.486 -0.453 12.846) 12.939 11.428 ( -0.527 -1.160 13.112) 13.174 11.438 ( -1.125 -1.781 8.712) 8.963 11.483 ( -0.412 0.411 9.650) 9.667 11.496 ( -2.311 0.043 17.292) 17.445 11.922 ( 2.666 -7.192 -0.199) 7.673 12.001 ( -5.423 -8.661 -0.125) 10.219 12.403 ( 2.918 9.813 -0.471) 10.249 12.471 ( -4.342 10.555 -1.776) 11.550 12.658 ( 5.325 -4.100 -3.987) 7.814 12.768 ( -3.044 -2.843 -1.325) 4.371 13.055 ( 1.614 -4.127 0.180) 4.435 13.097 ( 0.125 2.608 1.636) 3.081 13.179 ( 0.366 0.599 0.954) 1.185 13.193 ( -3.576 -5.810 3.027) 7.464 13.247 ( 5.967 -0.013 2.539) 6.485 13.354 ( -0.437 -3.841 1.203) 4.048 13.569 ( 0.361 -5.191 0.022) 5.204 13.621 ( -2.637 -3.508 2.182) 4.901 13.945 ( 2.301 6.003 -0.412) 6.442 13.979 ( -0.777 3.287 -0.159) 3.381 14.295 ( -0.254 -8.182 -3.215) 8.795 14.331 ( -4.182 -9.100 -6.571) 11.978 15.076 ( 10.970 16.360 -28.753) 34.853 15.211 ( -1.594 15.716 -37.826) 40.992 18.249 ( 4.260 0.699 -10.934) 11.755 18.338 ( -4.858 -1.484 -11.427) 12.505 19.920 ( 5.301 1.888 4.058) 6.938 19.984 ( -0.155 0.189 4.552) 4.558 20.003 ( -2.143 -0.772 1.751) 2.873 20.039 ( -5.589 0.520 3.290) 6.507 20.092 ( -1.307 -1.888 1.927) 2.997 20.098 ( -2.173 0.013 3.991) 4.544 20.229 ( 1.713 -5.654 1.289) 6.046 20.260 ( -1.641 -4.699 1.220) 5.124 20.720 ( 10.244 7.103 -0.373) 12.471 20.837 ( -0.817 -0.052 10.980) 11.011 21.143 ( -2.393 1.364 20.360) 20.546 21.172 ( -6.944 7.241 13.900) 17.143 21.408 ( 4.330 1.927 9.231) 10.377 21.450 ( 0.514 -0.431 3.846) 3.904 22.491 ( 3.605 -6.197 -0.435) 7.183 22.631 ( -10.308 -8.031 -6.139) 14.437 22.987 ( 2.070 -3.846 2.343) 4.957 23.051 ( -4.542 -5.388 1.838) 7.283 23.518 ( 1.965 -0.623 0.661) 2.164 23.547 ( -1.099 -1.630 0.410) 2.008 23.707 ( 3.454 6.505 -5.800) 9.374 23.747 ( -0.708 5.686 -5.919) 8.238 24.042 ( 2.461 1.065 -3.066) 4.073 24.080 ( -1.443 0.189 -3.964) 4.223 ======================= Grid point 37 (12/36) ======================= q-point: ( 0.40 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 10.065 10.065 12.463) 18.919 1.450 ( 10.038 10.038 7.577) 16.092 1.582 ( -1.721 -1.721 7.430) 7.819 1.715 ( -9.584 -9.584 8.092) 15.786 1.935 ( 10.050 10.050 -1.855) 14.334 2.139 ( 2.178 2.178 -9.187) 9.689 2.244 ( -6.487 -6.487 2.504) 9.509 2.402 ( -11.217 -11.217 -6.206) 17.034 2.726 ( 1.905 1.905 0.632) 2.768 2.739 ( 1.651 1.651 2.607) 3.500 2.829 ( -1.883 -1.883 -2.997) 4.008 2.841 ( -2.522 -2.522 -2.578) 4.400 2.891 ( 6.452 6.452 18.040) 20.216 2.995 ( -3.347 -3.347 15.265) 15.982 3.358 ( 6.228 6.228 -0.252) 8.811 3.376 ( 3.975 3.975 -0.982) 5.707 3.437 ( 3.969 3.969 -0.869) 5.680 3.486 ( -2.529 -2.529 -2.953) 4.639 3.506 ( 1.731 1.731 5.976) 6.458 3.575 ( 2.037 2.037 4.344) 5.212 3.623 ( -1.960 -1.960 3.577) 4.526 3.630 ( -2.417 -2.417 3.825) 5.130 3.768 ( -0.213 -0.213 5.300) 5.309 3.774 ( 4.064 4.064 4.245) 7.144 3.885 ( -0.252 -0.252 -8.042) 8.049 3.890 ( -0.523 -0.523 -3.784) 3.856 3.972 ( -3.303 -3.303 0.715) 4.725 3.977 ( -3.866 -3.866 -3.026) 6.249 4.083 ( -0.868 -0.868 -0.704) 1.415 4.199 ( -9.286 -9.286 -2.215) 13.319 4.274 ( 1.547 1.547 1.388) 2.592 4.317 ( -1.072 -1.072 5.786) 5.981 4.370 ( -0.205 -0.205 -6.496) 6.502 4.382 ( -0.806 -0.806 1.027) 1.535 4.435 ( 0.951 0.951 -3.311) 3.574 4.487 ( 7.674 7.674 -3.966) 11.554 4.514 ( -5.563 -5.563 -3.567) 8.638 4.597 ( 0.740 0.740 -6.009) 6.099 4.718 ( 0.777 0.777 -4.300) 4.439 4.782 ( 2.153 2.153 1.493) 3.391 4.830 ( -5.980 -5.980 -5.693) 10.195 4.843 ( -3.706 -3.706 0.185) 5.244 5.177 ( 2.501 2.501 8.868) 9.548 5.187 ( 1.320 1.320 2.725) 3.303 5.205 ( 1.716 1.716 8.809) 9.137 5.269 ( -3.976 -3.976 3.761) 6.765 5.350 ( 3.027 3.027 2.772) 5.100 5.393 ( -0.850 -0.850 2.543) 2.813 5.628 ( 2.945 2.945 -0.611) 4.210 5.659 ( 0.030 0.030 -1.014) 1.015 6.287 ( 3.317 3.317 4.743) 6.671 6.348 ( -2.270 -2.270 3.643) 4.856 6.353 ( -2.081 -2.081 2.945) 4.163 6.363 ( -3.089 -3.089 2.642) 5.106 6.699 ( 3.508 3.508 -4.690) 6.827 6.767 ( -2.501 -2.501 -4.091) 5.408 6.825 ( 0.811 0.811 0.355) 1.201 6.843 ( -1.280 -1.280 -0.393) 1.853 6.978 ( 7.047 7.047 -0.046) 9.966 7.100 ( -0.084 -0.084 -0.512) 0.526 7.151 ( 1.579 1.579 -0.258) 2.248 7.308 ( -9.271 -9.271 -0.954) 13.146 7.767 ( 5.484 5.484 0.481) 7.770 7.831 ( -0.935 -0.935 -0.104) 1.327 8.465 ( 7.476 7.476 -1.874) 10.737 8.600 ( -5.544 -5.544 -2.139) 8.127 8.858 ( 0.158 0.158 0.461) 0.513 8.880 ( -2.523 -2.523 0.523) 3.606 9.070 ( 0.187 0.187 -3.901) 3.910 9.109 ( -3.845 -3.845 -3.928) 6.709 9.487 ( 5.711 5.711 -2.021) 8.325 9.512 ( 3.042 3.042 -1.205) 4.468 10.066 ( 7.664 7.664 -1.298) 10.916 10.220 ( -1.458 -1.458 -2.975) 3.620 10.222 ( -1.483 -1.483 -3.915) 4.442 10.297 ( -2.373 -2.373 -6.445) 7.267 10.465 ( -0.544 -0.544 -0.701) 1.041 10.502 ( -3.943 -3.943 -1.159) 5.696 10.703 ( 1.046 1.046 -3.253) 3.574 10.730 ( -1.558 -1.558 -3.409) 4.059 11.376 ( 1.223 1.223 26.793) 26.849 11.398 ( -0.496 -0.496 7.201) 7.235 11.406 ( -1.176 -1.176 29.935) 29.981 11.407 ( -1.080 -1.080 10.944) 11.051 11.489 ( 0.320 0.320 7.231) 7.245 11.495 ( -0.210 -0.210 7.101) 7.108 11.853 ( -0.473 -0.473 1.604) 1.738 11.886 ( -3.757 -3.757 1.826) 5.618 12.536 ( 4.369 4.369 -1.547) 6.370 12.577 ( 0.550 0.550 -1.964) 2.113 12.598 ( -0.086 -0.086 -3.856) 3.858 12.675 ( -6.683 -6.683 -3.525) 10.088 13.012 ( 2.346 2.346 1.023) 3.472 13.092 ( -1.523 -1.523 4.350) 4.855 13.119 ( -3.404 -3.404 -1.899) 5.176 13.144 ( -2.504 -2.504 1.784) 3.965 13.321 ( 7.284 7.284 2.703) 10.651 13.404 ( 3.794 3.794 4.221) 6.827 13.487 ( -2.618 -2.618 0.440) 3.728 13.554 ( -4.469 -4.469 2.688) 6.869 14.013 ( 1.568 1.568 0.526) 2.279 14.018 ( 0.842 0.842 0.450) 1.273 14.186 ( -2.771 -2.771 -2.198) 4.493 14.200 ( -4.167 -4.167 -3.170) 6.692 15.338 ( 9.625 9.625 -34.048) 36.669 15.404 ( 3.317 3.317 -37.789) 38.079 18.269 ( 1.484 1.484 -10.900) 11.100 18.303 ( -1.974 -1.974 -11.072) 11.419 19.971 ( 3.100 3.100 1.889) 4.773 19.988 ( 0.347 0.347 1.774) 1.841 19.996 ( -0.063 -0.063 0.617) 0.623 20.034 ( -2.036 -2.036 0.990) 3.045 20.063 ( 0.238 0.238 5.304) 5.315 20.094 ( -1.427 -1.427 6.956) 7.243 20.139 ( -1.732 -1.732 3.441) 4.223 20.169 ( -3.870 -3.870 4.267) 6.939 20.869 ( 6.719 6.719 2.465) 9.817 20.893 ( 3.580 3.580 9.097) 10.411 21.140 ( -0.706 -0.706 20.981) 21.005 21.184 ( -4.255 -4.255 17.834) 18.822 21.461 ( 2.850 2.850 0.456) 4.056 21.475 ( 1.557 1.557 -3.167) 3.858 22.406 ( -1.078 -1.078 -1.012) 1.829 22.470 ( -7.197 -7.197 -3.875) 10.890 22.941 ( -0.616 -0.616 3.126) 3.245 22.966 ( -3.109 -3.109 2.873) 5.252 23.523 ( 0.588 0.588 1.347) 1.583 23.532 ( -0.420 -0.420 1.257) 1.390 23.797 ( 2.744 2.744 -6.458) 7.534 23.812 ( 1.189 1.189 -6.506) 6.720 24.065 ( 1.189 1.189 -3.551) 3.929 24.080 ( -0.315 -0.315 -3.897) 3.923 ======================= Grid point 50 (13/36) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 0.000 0.000 24.421) 24.421 1.027 ( 0.000 0.000 24.421) 24.421 1.896 ( -0.000 0.000 10.648) 10.648 1.946 ( -0.000 -0.000 46.408) 46.408 2.160 ( 0.000 0.000 0.969) 0.969 2.160 ( -0.000 0.000 0.969) 0.969 2.235 ( 0.000 0.000 3.731) 3.731 2.635 ( 0.000 0.000 1.542) 1.542 2.658 ( 0.000 0.000 0.972) 0.972 2.691 ( 0.000 0.000 -0.407) 0.407 2.691 ( 0.000 0.000 -0.407) 0.407 3.093 ( 0.000 0.000 -10.197) 10.197 3.202 ( 0.000 0.000 5.869) 5.869 3.202 ( 0.000 0.000 5.869) 5.869 3.226 ( 0.000 0.000 5.518) 5.518 3.357 ( 0.000 0.000 5.380) 5.380 3.396 ( 0.000 0.000 -5.195) 5.195 3.396 ( -0.000 -0.000 -5.195) 5.195 3.516 ( 0.000 -0.000 1.774) 1.774 3.599 ( 0.000 0.000 -12.462) 12.462 3.640 ( 0.000 0.000 1.269) 1.269 3.640 ( 0.000 0.000 1.269) 1.269 3.792 ( 0.000 0.000 -1.579) 1.579 3.833 ( 0.000 0.000 -6.485) 6.485 3.833 ( 0.000 0.000 -6.485) 6.485 3.898 ( 0.000 0.000 -5.303) 5.303 4.067 ( -0.000 -0.000 3.234) 3.234 4.067 ( 0.000 0.000 3.234) 3.234 4.124 ( 0.000 0.000 -1.857) 1.857 4.156 ( 0.000 0.000 -1.419) 1.419 4.156 ( 0.000 0.000 -1.419) 1.419 4.174 ( 0.000 0.000 8.089) 8.089 4.279 ( 0.000 0.000 2.521) 2.521 4.482 ( 0.000 0.000 -8.638) 8.638 4.482 ( 0.000 0.000 -8.638) 8.638 4.579 ( -0.000 0.000 -1.509) 1.509 4.610 ( 0.000 0.000 -14.059) 14.059 4.694 ( 0.000 0.000 6.991) 6.991 4.694 ( 0.000 -0.000 6.991) 6.991 4.805 ( -0.000 0.000 2.458) 2.458 4.865 ( 0.000 0.000 3.127) 3.127 5.028 ( 0.000 0.000 1.897) 1.897 5.172 ( 0.000 0.000 -2.080) 2.080 5.175 ( 0.000 0.000 5.199) 5.199 5.175 ( 0.000 0.000 5.199) 5.199 5.372 ( -0.000 0.000 0.214) 0.214 5.372 ( -0.000 -0.000 0.214) 0.214 5.516 ( -0.000 -0.000 7.137) 7.137 5.780 ( 0.000 0.000 2.959) 2.959 5.780 ( 0.000 -0.000 2.959) 2.959 6.079 ( 0.000 0.000 16.552) 16.552 6.100 ( 0.000 0.000 -13.819) 13.819 6.366 ( 0.000 0.000 -6.340) 6.340 6.596 ( 0.000 0.000 -0.933) 0.933 6.694 ( 0.000 0.000 -1.171) 1.171 6.744 ( 0.000 -0.000 -1.537) 1.537 6.849 ( 0.000 0.000 9.515) 9.515 6.958 ( 0.000 0.000 2.371) 2.371 6.958 ( 0.000 0.000 2.371) 2.371 7.052 ( 0.000 0.000 3.064) 3.064 7.131 ( 0.000 0.000 0.087) 0.087 7.300 ( 0.000 0.000 2.810) 2.810 7.779 ( 0.000 0.000 -4.313) 4.313 7.779 ( -0.000 -0.000 -4.313) 4.313 7.927 ( -0.000 -0.000 0.577) 0.577 8.823 ( 0.000 0.000 -5.793) 5.793 8.824 ( 0.000 0.000 3.446) 3.446 8.824 ( 0.000 0.000 3.446) 3.446 9.132 ( -0.000 -0.000 -5.549) 5.549 9.203 ( -0.000 0.000 1.825) 1.825 9.203 ( 0.000 0.000 1.825) 1.825 9.330 ( 0.000 0.000 -7.308) 7.308 9.743 ( 0.000 0.000 4.019) 4.019 10.193 ( 0.000 0.000 -1.745) 1.745 10.198 ( 0.000 0.000 -6.674) 6.674 10.198 ( -0.000 0.000 -6.674) 6.674 10.518 ( 0.000 0.000 -6.454) 6.454 10.518 ( 0.000 0.000 -6.454) 6.454 10.693 ( -0.000 -0.000 -3.382) 3.382 10.757 ( 0.000 0.000 -3.496) 3.496 11.556 ( 0.000 0.000 9.503) 9.503 11.556 ( 0.000 0.000 9.503) 9.503 11.657 ( 0.000 0.000 9.881) 9.881 11.657 ( -0.000 0.000 9.881) 9.881 11.860 ( 0.000 0.000 -7.060) 7.060 11.860 ( -0.000 0.000 -7.060) 7.060 12.030 ( 0.000 0.000 39.534) 39.534 12.431 ( 0.000 0.000 1.633) 1.633 12.477 ( 0.000 0.000 -5.541) 5.541 12.600 ( 0.000 0.000 -1.408) 1.408 12.600 ( 0.000 0.000 -1.408) 1.408 12.780 ( 0.000 0.000 2.254) 2.254 12.780 ( 0.000 0.000 2.254) 2.254 12.910 ( 0.000 -0.000 0.493) 0.493 13.202 ( 0.000 0.000 6.434) 6.434 13.383 ( 0.000 0.000 16.890) 16.890 13.460 ( 0.000 0.000 27.970) 27.970 13.573 ( 0.000 0.000 -1.624) 1.624 13.592 ( 0.000 0.000 -2.950) 2.950 13.592 ( -0.000 0.000 -2.950) 2.950 13.720 ( -0.000 0.000 2.392) 2.392 13.839 ( -0.000 -0.000 -2.696) 2.696 14.214 ( 0.000 0.000 -20.182) 20.182 14.214 ( -0.000 0.000 -20.182) 20.182 14.394 ( 0.000 0.000 -2.250) 2.250 14.394 ( -0.000 0.000 -2.250) 2.250 17.827 ( 0.000 0.000 -20.643) 20.643 18.137 ( -0.000 -0.000 -23.555) 23.555 19.999 ( 0.000 0.000 13.460) 13.460 20.092 ( 0.000 0.000 3.399) 3.399 20.092 ( 0.000 0.000 3.399) 3.399 20.174 ( 0.000 0.000 1.340) 1.340 20.175 ( -0.000 -0.000 -0.354) 0.354 20.240 ( -0.000 0.000 -4.225) 4.225 20.240 ( -0.000 -0.000 -4.225) 4.225 20.260 ( 0.000 0.000 -0.743) 0.743 20.274 ( 0.000 0.000 -3.305) 3.305 21.211 ( 0.000 0.000 -6.452) 6.452 21.211 ( -0.000 -0.000 -6.452) 6.452 21.600 ( -0.000 0.000 15.993) 15.993 21.649 ( -0.000 -0.000 24.526) 24.526 21.649 ( -0.000 0.000 24.526) 24.526 22.779 ( 0.000 -0.000 -22.297) 22.297 23.036 ( 0.000 0.000 2.775) 2.775 23.036 ( 0.000 0.000 2.775) 2.775 23.348 ( 0.000 0.000 -4.481) 4.481 23.348 ( 0.000 0.000 -4.481) 4.481 23.375 ( 0.000 0.000 4.564) 4.564 23.481 ( 0.000 0.000 -3.164) 3.164 23.644 ( 0.000 0.000 0.386) 0.386 23.926 ( -0.000 -0.000 -3.952) 3.952 24.004 ( 0.000 0.000 -5.729) 5.729 ======================= Grid point 51 (14/36) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 10.185 0.000 20.818) 23.176 1.188 ( 14.130 0.000 21.070) 25.369 1.801 ( -8.034 0.000 8.137) 11.435 1.944 ( -6.558 0.000 15.902) 17.202 2.130 ( 7.356 0.000 26.285) 27.295 2.270 ( 9.082 0.000 4.176) 9.996 2.349 ( 6.600 0.000 3.655) 7.545 2.624 ( -2.817 0.000 2.086) 3.506 2.630 ( 0.069 0.000 2.542) 2.543 2.729 ( 3.074 0.000 -0.152) 3.077 2.737 ( 4.742 0.000 -1.729) 5.047 2.959 ( -8.964 0.000 -7.320) 11.573 3.069 ( -11.842 0.000 2.520) 12.107 3.207 ( -0.870 0.000 6.168) 6.229 3.280 ( 4.351 0.000 3.757) 5.749 3.328 ( 0.575 0.000 1.682) 1.778 3.352 ( -4.271 0.000 -4.978) 6.559 3.411 ( -2.163 0.000 2.660) 3.428 3.568 ( 4.445 0.000 2.926) 5.322 3.623 ( 2.239 0.000 -5.325) 5.776 3.677 ( -7.583 0.000 -3.829) 8.494 3.692 ( 2.397 0.000 2.947) 3.799 3.708 ( 5.112 0.000 -5.600) 7.582 3.756 ( -5.531 0.000 -4.060) 6.861 3.841 ( -0.730 0.000 -4.675) 4.731 3.897 ( 1.151 0.000 -4.674) 4.813 3.965 ( -7.058 0.000 3.696) 7.967 4.099 ( -7.061 0.000 6.298) 9.461 4.117 ( -3.891 0.000 0.424) 3.914 4.167 ( 2.030 0.000 -0.402) 2.069 4.213 ( 8.716 0.000 -2.032) 8.950 4.227 ( 6.799 0.000 -3.119) 7.480 4.322 ( 3.568 0.000 -1.385) 3.827 4.415 ( -4.996 0.000 -5.732) 7.604 4.474 ( -4.914 0.000 2.129) 5.355 4.507 ( 2.419 0.000 -6.659) 7.085 4.532 ( -0.791 0.000 -3.093) 3.193 4.728 ( -1.074 0.000 0.269) 1.107 4.775 ( 1.936 0.000 4.341) 4.753 4.811 ( -1.871 0.000 2.802) 3.370 4.883 ( 5.568 0.000 2.032) 5.927 5.044 ( 0.720 0.000 1.853) 1.988 5.144 ( -3.460 0.000 2.779) 4.438 5.151 ( -1.109 0.000 -1.775) 2.093 5.198 ( 1.884 0.000 3.246) 3.753 5.346 ( -1.230 0.000 2.026) 2.370 5.388 ( 1.662 0.000 1.045) 1.964 5.494 ( -2.017 0.000 6.526) 6.830 5.663 ( -8.515 0.000 2.963) 9.016 5.748 ( -3.543 0.000 3.729) 5.144 6.151 ( 5.372 0.000 3.297) 6.303 6.255 ( 10.246 0.000 -4.109) 11.039 6.372 ( 2.860 0.000 -4.514) 5.344 6.588 ( -0.912 0.000 0.117) 0.919 6.707 ( 1.277 0.000 -0.391) 1.336 6.718 ( -7.014 0.000 6.099) 9.295 6.759 ( 1.298 0.000 -0.523) 1.400 6.898 ( -4.779 0.000 1.829) 5.118 6.997 ( -2.856 0.000 3.518) 4.532 7.046 ( -7.912 0.000 -0.537) 7.930 7.146 ( 10.964 0.000 2.868) 11.333 7.397 ( 8.332 0.000 2.616) 8.733 7.721 ( -5.935 0.000 -3.098) 6.695 7.765 ( -1.925 0.000 -3.401) 3.908 8.018 ( 9.306 0.000 -0.587) 9.324 8.817 ( 2.712 0.000 -2.724) 3.844 8.894 ( -5.575 0.000 -2.294) 6.028 8.919 ( 6.043 0.000 -0.971) 6.121 8.974 ( 0.629 0.000 0.062) 0.632 9.184 ( -2.172 0.000 1.918) 2.898 9.269 ( -5.718 0.000 -6.899) 8.961 9.283 ( 2.394 0.000 -0.129) 2.398 9.794 ( 5.170 0.000 2.817) 5.887 10.173 ( -2.968 0.000 -5.710) 6.436 10.188 ( -0.323 0.000 -2.766) 2.784 10.208 ( 0.617 0.000 -6.718) 6.746 10.508 ( -0.627 0.000 -5.617) 5.652 10.542 ( 2.442 0.000 -6.469) 6.915 10.658 ( -3.256 0.000 -3.943) 5.114 10.733 ( -2.333 0.000 -3.893) 4.538 11.560 ( 0.539 0.000 9.631) 9.646 11.563 ( 0.768 0.000 9.436) 9.467 11.643 ( -1.352 0.000 10.115) 10.204 11.646 ( -1.151 0.000 9.561) 9.630 11.875 ( 1.715 0.000 -0.197) 1.726 11.895 ( 3.723 0.000 -5.849) 6.933 12.063 ( 1.604 0.000 33.411) 33.449 12.319 ( -5.381 0.000 5.250) 7.518 12.348 ( -10.118 0.000 -3.109) 10.585 12.583 ( -0.673 0.000 -3.588) 3.650 12.587 ( -5.224 0.000 9.808) 11.113 12.821 ( 1.310 0.000 0.943) 1.614 12.882 ( 10.931 0.000 3.417) 11.453 13.014 ( 8.478 0.000 0.861) 8.522 13.195 ( -0.759 0.000 5.431) 5.484 13.360 ( -2.066 0.000 14.520) 14.666 13.468 ( -8.964 0.000 -2.109) 9.209 13.494 ( 3.964 0.000 12.374) 12.994 13.612 ( 4.222 0.000 -2.942) 5.146 13.642 ( 0.098 0.000 -1.459) 1.463 13.728 ( 2.217 0.000 5.096) 5.557 13.912 ( 3.552 0.000 -0.700) 3.620 14.199 ( -0.768 0.000 -19.728) 19.743 14.260 ( 4.448 0.000 -21.264) 21.724 14.370 ( -2.445 0.000 -3.240) 4.059 14.418 ( 2.000 0.000 -9.564) 9.771 17.857 ( 3.039 0.000 -20.620) 20.843 18.108 ( -2.960 0.000 -22.947) 23.137 19.986 ( -0.194 0.000 9.324) 9.326 20.069 ( -1.790 0.000 3.245) 3.706 20.107 ( 0.759 0.000 5.248) 5.303 20.135 ( -3.265 0.000 -1.878) 3.766 20.162 ( -0.802 0.000 1.593) 1.783 20.202 ( -3.775 0.000 0.349) 3.791 20.250 ( 1.090 0.000 -1.342) 1.729 20.295 ( 0.888 0.000 -2.317) 2.481 20.361 ( 9.637 0.000 -3.672) 10.313 21.096 ( -10.559 0.000 -4.409) 11.442 21.258 ( 5.096 0.000 -1.001) 5.193 21.631 ( -2.141 0.000 23.804) 23.900 21.648 ( 3.585 0.000 15.599) 16.006 21.675 ( 2.409 0.000 22.278) 22.408 22.679 ( -8.392 0.000 -17.895) 19.765 22.846 ( -15.466 0.000 8.885) 17.837 23.044 ( 0.963 0.000 2.628) 2.799 23.246 ( -5.822 0.000 0.137) 5.824 23.399 ( 4.427 0.000 -5.987) 7.446 23.470 ( 5.144 0.000 0.220) 5.148 23.506 ( 1.308 0.000 -5.570) 5.722 23.636 ( -0.854 0.000 0.260) 0.893 23.933 ( 0.762 0.000 -4.048) 4.119 23.993 ( -0.879 0.000 -6.102) 6.165 ======================= Grid point 52 (15/36) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 13.790 0.000 14.015) 19.662 1.471 ( 14.781 0.000 17.642) 23.015 1.616 ( -11.518 0.000 8.906) 14.559 1.738 ( -13.098 0.000 12.755) 18.282 2.341 ( 9.625 0.000 10.596) 14.315 2.426 ( 0.395 0.000 4.603) 4.620 2.443 ( 8.161 0.000 6.743) 10.587 2.559 ( -4.246 0.000 6.104) 7.435 2.669 ( 4.680 0.000 2.709) 5.408 2.781 ( -5.793 0.000 -4.161) 7.132 2.784 ( 2.622 0.000 -1.247) 2.903 2.868 ( -7.660 0.000 -0.608) 7.684 2.923 ( 11.857 0.000 2.789) 12.180 3.199 ( -12.569 0.000 3.443) 13.032 3.218 ( 2.834 0.000 4.941) 5.696 3.308 ( -5.414 0.000 2.692) 6.046 3.365 ( 4.690 0.000 2.646) 5.385 3.397 ( 4.479 0.000 4.549) 6.385 3.504 ( -10.445 0.000 5.080) 11.615 3.519 ( -7.649 0.000 1.621) 7.819 3.694 ( 3.984 0.000 -6.316) 7.467 3.699 ( 5.101 0.000 1.361) 5.280 3.760 ( -1.913 0.000 -5.679) 5.992 3.765 ( -1.068 0.000 -1.517) 1.855 3.852 ( 3.425 0.000 -7.084) 7.868 3.896 ( 1.386 0.000 6.273) 6.425 3.904 ( -1.107 0.000 -6.765) 6.855 3.978 ( -5.908 0.000 5.470) 8.051 4.070 ( 1.787 0.000 -1.484) 2.323 4.181 ( -7.874 0.000 -4.926) 9.288 4.206 ( 2.578 0.000 -1.234) 2.858 4.265 ( -2.873 0.000 -2.064) 3.538 4.429 ( 5.562 0.000 -5.339) 7.710 4.440 ( 3.573 0.000 -3.845) 5.249 4.504 ( 6.614 0.000 1.167) 6.716 4.565 ( 1.846 0.000 -5.532) 5.832 4.576 ( 4.094 0.000 -0.788) 4.169 4.664 ( -4.582 0.000 0.050) 4.582 4.743 ( -3.024 0.000 4.574) 5.483 4.756 ( -2.983 0.000 4.189) 5.143 5.021 ( 6.809 0.000 -0.720) 6.847 5.027 ( -1.470 0.000 2.656) 3.036 5.055 ( -4.625 0.000 1.246) 4.790 5.116 ( -3.149 0.000 -2.028) 3.746 5.269 ( 5.548 0.000 3.091) 6.351 5.377 ( -4.509 0.000 3.660) 5.807 5.381 ( 4.930 0.000 3.376) 5.975 5.506 ( -7.746 0.000 2.886) 8.267 5.508 ( 5.359 0.000 4.269) 6.851 5.642 ( -7.277 0.000 4.547) 8.581 6.244 ( 3.936 0.000 0.436) 3.960 6.297 ( -1.673 0.000 -2.287) 2.833 6.573 ( 13.022 0.000 -2.284) 13.221 6.575 ( 0.142 0.000 2.560) 2.564 6.611 ( -3.832 0.000 4.958) 6.266 6.728 ( -0.596 0.000 1.449) 1.567 6.817 ( -2.878 0.000 -0.220) 2.886 6.819 ( 4.532 0.000 -0.040) 4.533 6.873 ( -8.797 0.000 -2.228) 9.075 6.915 ( -5.182 0.000 1.733) 5.464 7.364 ( 11.485 0.000 1.643) 11.602 7.562 ( 8.299 0.000 1.371) 8.412 7.568 ( -9.738 0.000 -0.613) 9.758 7.695 ( -5.475 0.000 -1.037) 5.573 8.265 ( 16.098 0.000 -2.161) 16.243 8.598 ( -18.123 0.000 -3.262) 18.414 8.915 ( 7.005 0.000 -4.570) 8.364 9.013 ( 1.212 0.000 -3.461) 3.667 9.116 ( -3.002 0.000 0.131) 3.005 9.142 ( 9.016 0.000 0.141) 9.017 9.161 ( -4.631 0.000 -2.015) 5.050 9.268 ( -3.899 0.000 0.148) 3.901 9.925 ( 8.130 0.000 -0.006) 8.130 10.076 ( -7.096 0.000 -3.199) 7.784 10.189 ( 0.608 0.000 -4.437) 4.479 10.206 ( -0.810 0.000 -6.246) 6.298 10.520 ( 2.239 0.000 -4.836) 5.330 10.585 ( -4.123 0.000 -4.674) 6.233 10.604 ( 3.819 0.000 -6.070) 7.171 10.676 ( -3.568 0.000 -5.001) 6.143 11.578 ( 1.402 0.000 9.812) 9.912 11.584 ( 1.471 0.000 9.296) 9.412 11.611 ( -1.886 0.000 10.123) 10.297 11.616 ( -1.794 0.000 9.236) 9.409 11.928 ( 3.913 0.000 8.501) 9.359 11.998 ( 6.987 0.000 -3.765) 7.937 12.019 ( -5.123 0.000 17.028) 17.782 12.156 ( -9.532 0.000 -2.755) 9.922 12.335 ( 5.616 0.000 18.924) 19.740 12.462 ( -7.080 0.000 20.574) 21.758 12.627 ( 5.579 0.000 -3.917) 6.817 12.762 ( -6.910 0.000 -2.640) 7.397 13.083 ( 8.127 0.000 1.800) 8.324 13.171 ( -2.159 0.000 3.333) 3.971 13.176 ( 8.092 0.000 1.980) 8.331 13.317 ( -7.102 0.000 1.226) 7.207 13.366 ( 3.645 0.000 9.598) 10.267 13.480 ( -6.051 0.000 7.130) 9.351 13.671 ( 4.303 0.000 2.174) 4.821 13.737 ( 8.391 0.000 -4.841) 9.687 13.740 ( -1.932 0.000 4.432) 4.835 13.887 ( -6.013 0.000 -3.301) 6.859 14.227 ( 3.690 0.000 -12.790) 13.311 14.307 ( -4.089 0.000 -6.394) 7.589 14.360 ( 5.358 0.000 -22.875) 23.494 14.431 ( -1.495 0.000 -20.309) 20.364 17.935 ( 4.903 0.000 -20.834) 21.403 18.031 ( -4.869 0.000 -21.703) 22.243 20.013 ( 3.070 0.000 5.871) 6.625 20.049 ( 0.073 0.000 2.506) 2.507 20.076 ( -2.596 0.000 0.673) 2.682 20.088 ( -3.853 0.000 4.707) 6.083 20.142 ( -0.412 0.000 2.149) 2.188 20.150 ( -0.786 0.000 2.560) 2.678 20.273 ( 1.248 0.000 -0.703) 1.433 20.294 ( -0.788 0.000 -0.894) 1.192 20.589 ( 13.682 0.000 -3.158) 14.042 20.857 ( -13.988 0.000 -3.256) 14.362 21.397 ( 8.841 0.000 9.462) 12.950 21.552 ( -6.488 0.000 19.170) 20.239 21.703 ( 1.972 0.000 17.422) 17.534 21.714 ( 0.987 0.000 18.428) 18.455 22.552 ( -3.073 0.000 -7.615) 8.212 22.602 ( -8.419 0.000 4.212) 9.414 23.077 ( 2.621 0.000 2.102) 3.360 23.146 ( -4.566 0.000 1.218) 4.726 23.475 ( 3.102 0.000 -6.688) 7.372 23.512 ( -0.800 0.000 -6.536) 6.585 23.554 ( 3.695 0.000 -0.097) 3.696 23.609 ( -2.109 0.000 0.012) 2.109 23.953 ( 1.224 0.000 -5.176) 5.318 23.975 ( -1.048 0.000 -6.209) 6.297 ======================= Grid point 56 (16/36) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 9.816 9.816 18.505) 23.134 1.293 ( 10.628 10.628 18.855) 24.112 1.808 ( -0.640 -0.640 6.438) 6.501 1.928 ( -6.546 -6.546 7.570) 11.958 2.073 ( 4.021 4.021 22.064) 22.785 2.260 ( -4.439 -4.439 6.444) 8.996 2.458 ( 8.895 8.895 9.288) 15.637 2.542 ( -5.176 -5.176 3.618) 8.166 2.663 ( 1.022 1.022 -0.663) 1.590 2.753 ( 2.395 2.395 3.715) 5.027 2.778 ( 3.124 3.124 -2.261) 4.964 2.887 ( -3.090 -3.090 -3.323) 5.490 2.985 ( -8.592 -8.592 -0.493) 12.161 3.231 ( 1.515 1.515 4.634) 5.105 3.240 ( -0.912 -0.912 5.875) 6.015 3.325 ( 1.056 1.056 0.973) 1.783 3.337 ( -0.046 -0.046 -1.749) 1.750 3.501 ( 1.940 1.940 2.535) 3.735 3.603 ( 2.347 2.347 -0.733) 3.398 3.635 ( -3.105 -3.105 -5.454) 7.002 3.644 ( 2.698 2.698 -0.637) 3.868 3.675 ( 0.296 0.296 -1.421) 1.481 3.754 ( 0.325 0.325 -1.949) 2.003 3.767 ( -2.054 -2.054 0.507) 2.949 3.822 ( -2.364 -2.364 -1.288) 3.583 3.863 ( 4.553 4.553 -7.088) 9.576 4.032 ( -2.034 -2.034 4.366) 5.228 4.078 ( -3.190 -3.190 5.170) 6.861 4.109 ( -2.220 -2.220 1.097) 3.326 4.120 ( 1.590 1.590 0.747) 2.369 4.200 ( 2.367 2.367 -5.049) 6.058 4.282 ( 3.046 3.046 -4.390) 6.151 4.348 ( 2.495 2.495 -1.089) 3.693 4.351 ( -4.478 -4.478 -3.790) 7.381 4.438 ( -3.956 -3.956 0.671) 5.635 4.500 ( -2.227 -2.227 -2.624) 4.100 4.520 ( 1.371 1.371 -7.565) 7.810 4.651 ( -2.054 -2.054 3.637) 4.655 4.769 ( -3.801 -3.801 2.450) 5.908 4.823 ( -0.072 -0.072 2.108) 2.111 4.899 ( 0.660 0.660 1.468) 1.740 5.035 ( -2.443 -2.443 2.592) 4.320 5.154 ( 2.494 2.494 -0.324) 3.542 5.179 ( 0.823 0.823 3.122) 3.332 5.193 ( 1.130 1.130 -0.331) 1.632 5.340 ( 0.276 0.276 3.855) 3.875 5.415 ( 2.436 2.436 1.226) 3.657 5.474 ( -2.096 -2.096 5.931) 6.631 5.661 ( -4.063 -4.063 5.534) 7.977 5.675 ( -2.608 -2.608 -0.492) 3.721 6.249 ( 4.783 4.783 7.894) 10.395 6.315 ( 7.657 7.657 -8.812) 13.962 6.378 ( 1.512 1.512 -2.433) 3.239 6.548 ( -2.910 -2.910 1.113) 4.264 6.630 ( -5.995 -5.995 5.641) 10.183 6.754 ( 0.425 0.425 -1.201) 1.343 6.764 ( 4.069 4.069 -0.458) 5.772 6.902 ( -2.782 -2.782 2.938) 4.910 6.983 ( -6.041 -6.041 -1.052) 8.607 7.072 ( 0.863 0.863 0.394) 1.283 7.084 ( 2.649 2.649 3.530) 5.147 7.499 ( 8.134 8.134 2.832) 11.846 7.613 ( -7.169 -7.169 -2.614) 10.470 7.819 ( 1.238 1.238 -2.200) 2.812 8.092 ( 7.837 7.837 -1.083) 11.135 8.797 ( -1.332 -1.332 -2.682) 3.278 8.862 ( -6.385 -6.385 -3.311) 9.618 8.941 ( 2.244 2.244 -2.427) 3.995 9.017 ( 1.509 1.509 -0.209) 2.144 9.149 ( 4.152 4.152 1.986) 6.198 9.213 ( -5.392 -5.392 -6.717) 10.162 9.365 ( 4.093 4.093 0.102) 5.789 9.833 ( 4.206 4.206 1.946) 6.259 10.177 ( -0.771 -0.771 -4.879) 4.999 10.184 ( -0.938 -0.938 -6.118) 6.260 10.192 ( -0.369 -0.369 -4.483) 4.514 10.485 ( -1.744 -1.744 -5.194) 5.750 10.558 ( 1.815 1.815 -5.933) 6.464 10.620 ( -3.566 -3.566 -4.231) 6.583 10.719 ( -1.678 -1.678 -4.191) 4.816 11.560 ( 0.091 0.091 9.784) 9.785 11.569 ( 0.711 0.711 9.296) 9.350 11.622 ( -1.599 -1.599 9.694) 9.954 11.650 ( -0.268 -0.268 9.929) 9.936 11.799 ( -2.273 -2.273 -1.326) 3.477 12.010 ( 6.058 6.058 -1.322) 8.669 12.101 ( 2.828 2.828 34.565) 34.796 12.106 ( -10.188 -10.188 3.804) 14.902 12.486 ( 1.167 1.167 -3.360) 3.744 12.525 ( -1.496 -1.496 -3.475) 4.069 12.574 ( -2.473 -2.473 14.631) 15.043 12.779 ( -0.795 -0.795 1.124) 1.590 13.009 ( 8.699 8.699 2.403) 12.534 13.041 ( 1.440 1.440 -0.001) 2.036 13.204 ( 1.254 1.254 5.068) 5.369 13.345 ( -5.235 -5.235 0.481) 7.419 13.366 ( -4.076 -4.076 11.061) 12.473 13.415 ( -0.508 -0.508 14.935) 14.952 13.606 ( -2.263 -2.263 -0.364) 3.222 13.684 ( 1.154 1.154 -0.283) 1.656 13.839 ( 7.421 7.421 0.653) 10.516 13.960 ( 3.090 3.090 0.248) 4.377 14.168 ( -1.824 -1.824 -14.302) 14.533 14.307 ( -4.174 -4.174 -2.573) 6.439 14.329 ( 6.140 6.140 -28.241) 29.546 14.487 ( 4.184 4.184 -18.401) 19.329 17.881 ( 2.413 2.413 -20.588) 20.869 18.084 ( -2.451 -2.451 -22.441) 22.707 19.986 ( 0.357 0.357 7.904) 7.920 20.055 ( -1.905 -1.905 1.984) 3.346 20.057 ( -1.848 -1.848 1.014) 2.803 20.148 ( -0.498 -0.498 2.746) 2.835 20.153 ( -2.200 -2.200 1.897) 3.645 20.210 ( -0.834 -0.834 -0.359) 1.233 20.220 ( 0.513 0.513 2.154) 2.273 20.295 ( -0.092 -0.092 -1.118) 1.126 20.464 ( 9.321 9.321 -3.778) 13.713 21.070 ( -4.005 -4.005 2.083) 6.035 21.272 ( 2.763 2.763 -6.619) 7.686 21.639 ( -0.047 -0.047 24.211) 24.211 21.654 ( -0.932 -0.932 18.516) 18.563 21.667 ( 0.884 0.884 19.030) 19.071 22.600 ( -6.845 -6.845 -15.109) 17.945 22.715 ( -11.349 -11.349 10.568) 19.216 23.030 ( -0.395 -0.395 3.215) 3.263 23.176 ( -4.776 -4.776 0.961) 6.822 23.480 ( 5.077 5.077 -7.823) 10.619 23.492 ( 2.591 2.591 1.107) 3.827 23.527 ( 1.322 1.322 -4.687) 5.047 23.640 ( 0.107 0.107 -1.753) 1.759 23.940 ( 0.745 0.745 -4.408) 4.532 23.988 ( -0.473 -0.473 -6.377) 6.412 ======================= Grid point 57 (17/36) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 13.129 8.560 13.010) 20.369 1.531 ( 13.107 6.608 15.962) 21.685 1.701 ( -10.456 7.580 7.754) 15.063 1.763 ( -10.464 2.969 11.053) 15.508 2.192 ( 4.858 -9.972 9.936) 14.892 2.220 ( 0.465 -13.408 8.643) 15.959 2.467 ( -1.297 -8.255 2.648) 8.766 2.506 ( -3.046 -4.793 -0.508) 5.702 2.694 ( 2.258 0.974 -0.407) 2.492 2.745 ( -2.526 1.169 1.972) 3.412 2.820 ( 1.045 0.419 -2.380) 2.632 2.850 ( -3.800 -4.096 -3.237) 6.457 3.017 ( 13.864 11.079 11.916) 21.377 3.206 ( -3.775 3.317 8.991) 10.300 3.276 ( 3.104 4.167 1.690) 5.463 3.355 ( -0.739 2.459 0.239) 2.578 3.360 ( 3.304 -0.289 1.981) 3.863 3.437 ( -4.782 2.757 1.288) 5.668 3.537 ( -4.694 3.784 3.226) 6.838 3.586 ( -9.354 6.643 5.135) 12.570 3.686 ( 2.709 -0.843 -3.541) 4.537 3.699 ( 0.544 -1.648 0.320) 1.765 3.730 ( 2.203 -0.989 -4.317) 4.947 3.767 ( -0.360 0.131 -0.488) 0.620 3.802 ( 2.531 -0.659 0.661) 2.697 3.904 ( -4.725 2.717 -2.137) 5.855 4.014 ( 5.628 5.515 -1.067) 7.952 4.042 ( -0.262 1.708 1.501) 2.289 4.067 ( -0.089 -1.421 0.553) 1.528 4.177 ( -5.665 1.023 -4.813) 7.503 4.191 ( 2.523 -1.237 -1.918) 3.402 4.275 ( -5.720 0.311 -3.234) 6.578 4.363 ( 4.499 -4.011 -1.613) 6.240 4.367 ( 2.816 -4.249 -3.157) 5.996 4.440 ( 4.234 -5.639 -0.827) 7.100 4.508 ( 2.797 -4.515 0.135) 5.313 4.544 ( -2.216 -4.190 -4.220) 6.346 4.604 ( -4.159 -4.837 -2.132) 6.726 4.711 ( 1.544 -3.944 1.793) 4.599 4.794 ( -3.432 1.818 1.485) 4.158 4.893 ( 0.146 -6.090 1.605) 6.300 4.952 ( -5.147 -4.693 2.578) 7.427 5.180 ( 1.905 6.416 0.819) 6.742 5.206 ( -0.332 5.139 -0.071) 5.150 5.269 ( 6.355 0.502 2.939) 7.020 5.364 ( -0.305 0.983 4.452) 4.569 5.415 ( -1.245 -0.326 4.134) 4.330 5.456 ( -0.738 -0.617 4.418) 4.522 5.575 ( -0.637 3.003 1.204) 3.298 5.631 ( -3.739 -0.315 1.210) 3.943 6.311 ( 2.702 5.266 3.190) 6.724 6.351 ( -1.198 5.510 -1.200) 5.764 6.493 ( 1.136 -4.465 3.231) 5.627 6.518 ( -1.516 -5.303 4.094) 6.869 6.593 ( 8.811 -2.215 -2.470) 9.415 6.761 ( -1.246 -3.512 -1.333) 3.957 6.804 ( -4.170 3.662 -0.277) 5.557 6.833 ( -3.874 0.736 1.679) 4.286 6.886 ( 2.448 1.870 -1.292) 3.341 6.977 ( -5.296 5.724 0.369) 7.807 7.266 ( 10.126 -7.383 0.677) 12.550 7.449 ( -9.035 -8.409 -1.316) 12.413 7.668 ( 7.936 7.728 2.456) 11.346 7.788 ( -4.327 5.582 0.421) 7.075 8.306 ( 14.122 4.238 -2.391) 14.937 8.595 ( -15.315 -0.777 -3.577) 15.746 8.881 ( 5.111 -2.245 -2.046) 5.946 8.970 ( -2.180 -3.683 -2.420) 4.917 9.017 ( 1.981 -5.228 -1.197) 5.718 9.093 ( -5.826 -4.140 -5.575) 9.064 9.297 ( 7.541 9.923 -0.125) 12.464 9.389 ( -1.839 8.023 0.091) 8.232 9.949 ( 7.550 2.645 -0.540) 8.018 10.092 ( -6.745 1.668 -3.631) 7.839 10.185 ( 0.480 -0.605 -5.122) 5.180 10.195 ( -0.279 -1.330 -6.130) 6.279 10.478 ( 1.587 -3.704 -4.369) 5.944 10.540 ( -4.384 -4.144 -4.454) 7.499 10.608 ( 3.241 0.396 -5.548) 6.438 10.671 ( -3.153 -0.712 -4.897) 5.868 11.568 ( 0.769 -0.739 9.868) 9.925 11.587 ( -0.251 -0.406 9.209) 9.222 11.595 ( 0.401 -0.306 9.628) 9.641 11.628 ( -1.881 0.837 9.406) 9.629 11.811 ( 3.500 -6.337 1.695) 7.435 11.920 ( -7.747 -7.796 3.355) 11.491 12.119 ( 4.316 6.678 10.995) 13.569 12.157 ( 0.955 2.152 25.492) 25.600 12.452 ( -0.462 6.920 2.583) 7.401 12.492 ( -3.944 2.511 13.063) 13.875 12.581 ( 5.137 -4.153 -2.565) 7.086 12.717 ( -7.265 -4.872 -3.753) 9.518 13.075 ( 3.979 -3.578 2.653) 5.973 13.133 ( 0.576 2.225 3.279) 4.004 13.237 ( 2.164 0.871 4.499) 5.068 13.266 ( -1.546 -1.176 4.205) 4.632 13.346 ( 2.809 -2.665 9.672) 10.418 13.441 ( -2.677 -1.193 9.261) 9.714 13.576 ( 3.195 -3.536 1.629) 5.037 13.670 ( -3.466 -1.799 3.120) 4.999 13.931 ( 2.993 8.417 -0.833) 8.972 13.975 ( -1.437 5.302 -0.305) 5.502 14.169 ( 2.065 -4.120 -8.480) 9.651 14.229 ( -3.861 -5.476 -4.246) 7.932 14.456 ( 6.213 7.780 -31.942) 33.457 14.528 ( -0.732 6.895 -29.320) 30.129 17.943 ( 3.939 0.823 -20.732) 21.118 18.021 ( -3.974 -1.042 -21.421) 21.811 20.007 ( 1.418 -0.891 4.056) 4.388 20.027 ( -1.011 -2.420 0.636) 2.699 20.036 ( 0.409 -1.075 2.331) 2.599 20.088 ( -3.871 -0.895 2.711) 4.810 20.149 ( 0.547 0.450 3.731) 3.798 20.170 ( -1.723 1.477 3.013) 3.772 20.256 ( 1.707 -1.566 1.833) 2.954 20.283 ( -1.123 -1.140 0.937) 1.855 20.681 ( 12.818 8.896 -3.236) 15.935 20.919 ( -11.258 5.922 -0.968) 12.757 21.389 ( 8.796 -1.217 2.376) 9.192 21.554 ( -7.394 -0.295 14.590) 16.359 21.673 ( 1.263 -3.149 20.431) 20.711 21.683 ( 0.292 -2.549 20.547) 20.707 22.494 ( -2.706 -5.095 -5.813) 8.189 22.529 ( -6.505 -6.298 4.961) 10.325 23.043 ( 1.715 -2.439 3.228) 4.394 23.094 ( -3.655 -3.887 2.360) 5.835 23.524 ( 1.468 2.956 -2.086) 3.904 23.539 ( -0.053 1.838 -2.920) 3.450 23.578 ( 3.844 2.673 -5.291) 7.065 23.628 ( -1.547 1.810 -4.275) 4.894 23.958 ( 1.050 0.517 -5.521) 5.644 23.976 ( -0.787 0.091 -6.412) 6.461 ======================= Grid point 62 (18/36) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( 9.118 9.118 11.370) 17.192 1.711 ( 10.712 10.712 13.899) 20.560 1.760 ( -1.756 -1.756 10.539) 10.827 1.903 ( 4.675 4.675 -0.691) 6.647 1.958 ( -8.107 -8.107 16.809) 20.347 2.057 ( -4.865 -4.865 3.584) 7.758 2.310 ( -5.756 -5.756 4.247) 9.181 2.349 ( -8.482 -8.482 0.360) 12.001 2.711 ( 1.248 1.248 -3.282) 3.727 2.754 ( -3.001 -3.001 -4.535) 6.211 2.787 ( 0.927 0.927 2.793) 3.086 2.811 ( -1.091 -1.091 0.907) 1.789 3.232 ( 6.681 6.681 13.071) 16.129 3.258 ( 1.419 1.419 11.198) 11.377 3.358 ( 3.859 3.859 -0.780) 5.513 3.376 ( 3.646 3.646 2.543) 5.750 3.411 ( 1.816 1.816 -2.365) 3.492 3.437 ( -2.004 -2.004 -2.184) 3.577 3.634 ( 4.637 4.637 5.622) 8.637 3.645 ( 1.073 1.073 -0.467) 1.587 3.687 ( 1.355 1.355 1.622) 2.511 3.690 ( -0.856 -0.856 -8.220) 8.309 3.737 ( -1.112 -1.112 -1.194) 1.974 3.752 ( -0.614 -0.614 7.695) 7.744 3.861 ( 4.734 4.734 2.598) 7.181 3.940 ( -2.150 -2.150 7.582) 8.169 3.995 ( 0.026 0.026 -1.032) 1.033 4.016 ( -1.882 -1.882 5.023) 5.684 4.053 ( 0.104 0.104 -1.305) 1.314 4.147 ( -6.071 -6.071 -0.408) 8.596 4.208 ( 1.729 1.729 -4.876) 5.454 4.246 ( -2.166 -2.166 -3.801) 4.882 4.345 ( -0.497 -0.497 -2.552) 2.647 4.350 ( 0.788 0.788 -5.172) 5.291 4.395 ( 0.769 0.769 -0.770) 1.332 4.441 ( 2.946 2.946 -1.109) 4.311 4.447 ( -5.432 -5.432 -3.310) 8.364 4.585 ( -3.354 -3.354 2.624) 5.421 4.594 ( 0.400 0.400 -7.903) 7.923 4.736 ( -7.827 -7.827 -3.725) 11.679 4.847 ( 1.166 1.166 4.436) 4.732 4.885 ( -2.698 -2.698 3.309) 5.050 5.256 ( 1.986 1.986 3.350) 4.372 5.267 ( 1.572 1.572 1.369) 2.611 5.317 ( 3.192 3.192 2.288) 5.061 5.367 ( -2.141 -2.141 4.116) 5.110 5.408 ( 1.837 1.837 3.820) 4.620 5.446 ( -1.567 -1.567 3.773) 4.376 5.620 ( 2.007 2.007 -0.189) 2.845 5.640 ( 0.253 0.253 -0.880) 0.950 6.397 ( 3.760 3.760 5.171) 7.417 6.431 ( -1.686 -1.686 4.839) 5.394 6.438 ( -2.429 -2.429 4.961) 6.035 6.443 ( 0.562 0.562 5.913) 5.966 6.577 ( 3.228 3.228 -7.552) 8.825 6.675 ( -5.149 -5.149 -4.517) 8.569 6.828 ( -0.055 -0.055 -0.474) 0.481 6.834 ( -0.752 -0.752 -0.238) 1.089 6.974 ( 6.618 6.618 -0.355) 9.366 7.084 ( -0.276 -0.276 -1.145) 1.210 7.154 ( 1.008 1.008 0.729) 1.601 7.287 ( -8.459 -8.459 -0.957) 12.001 7.800 ( 5.410 5.410 2.958) 8.202 7.850 ( 0.395 0.395 2.141) 2.213 8.416 ( 6.984 6.984 -3.005) 10.324 8.542 ( -5.245 -5.245 -3.723) 8.299 8.865 ( 0.736 0.736 -0.294) 1.082 8.898 ( -2.580 -2.580 1.336) 3.886 8.967 ( -0.572 -0.572 -6.507) 6.557 9.005 ( -4.243 -4.243 -6.284) 8.689 9.460 ( 6.004 6.004 -0.979) 8.547 9.497 ( 2.300 2.300 -0.577) 3.303 10.029 ( 5.593 5.593 -2.369) 8.257 10.134 ( -1.143 -1.143 -4.672) 4.943 10.136 ( -1.051 -1.051 -5.301) 5.505 10.172 ( -1.272 -1.272 -5.870) 6.139 10.420 ( -1.121 -1.121 -3.671) 3.999 10.454 ( -4.110 -4.110 -3.860) 6.978 10.622 ( 1.109 1.109 -4.974) 5.215 10.648 ( -1.520 -1.520 -4.823) 5.280 11.559 ( -0.061 -0.061 10.167) 10.167 11.567 ( -0.876 -0.876 10.057) 10.133 11.615 ( 1.808 1.808 8.784) 9.149 11.643 ( -0.074 -0.074 9.981) 9.981 11.733 ( -0.908 -0.908 0.840) 1.534 11.788 ( -5.558 -5.558 2.117) 8.140 12.213 ( 2.717 2.717 31.406) 31.640 12.217 ( 2.968 2.968 24.339) 24.699 12.510 ( 0.091 0.091 -5.069) 5.071 12.527 ( 0.784 0.784 -0.796) 1.365 12.532 ( 0.309 0.309 1.967) 2.016 12.589 ( -7.075 -7.075 -5.041) 11.203 13.069 ( 3.472 3.472 7.172) 8.692 13.156 ( -2.050 -2.050 9.083) 9.534 13.189 ( -1.299 -1.299 5.652) 5.943 13.237 ( -3.291 -3.291 8.279) 9.498 13.382 ( 6.399 6.399 3.992) 9.891 13.496 ( -2.158 -2.158 0.346) 3.071 13.517 ( 3.799 3.799 8.612) 10.151 13.626 ( -4.045 -4.045 5.223) 7.746 14.031 ( 2.417 2.417 1.605) 3.776 14.036 ( 1.399 1.399 1.749) 2.641 14.113 ( -1.124 -1.124 -4.755) 5.014 14.137 ( -3.599 -3.599 -3.359) 6.099 14.592 ( 5.247 5.247 -39.884) 40.568 14.624 ( 2.146 2.146 -39.176) 39.293 17.965 ( 1.441 1.441 -20.636) 20.737 17.995 ( -1.585 -1.585 -20.890) 21.010 19.987 ( -0.644 -0.644 0.647) 1.117 19.991 ( -1.083 -1.083 0.023) 1.532 20.038 ( 0.895 0.895 3.121) 3.368 20.063 ( -1.559 -1.559 2.442) 3.290 20.163 ( 1.102 1.102 4.037) 4.328 20.183 ( -0.456 -0.456 2.469) 2.552 20.234 ( -0.017 -0.017 5.578) 5.578 20.255 ( -1.637 -1.637 4.078) 4.690 20.882 ( 10.857 10.857 -1.745) 15.452 21.009 ( 0.117 0.117 2.256) 2.262 21.370 ( 1.704 1.704 -6.847) 7.259 21.484 ( -7.455 -7.455 -0.164) 10.544 21.632 ( -0.146 -0.146 27.269) 27.270 21.645 ( -1.286 -1.286 26.161) 26.224 22.413 ( -2.298 -2.298 -0.428) 3.278 22.425 ( -3.564 -3.564 3.960) 6.410 23.015 ( -0.281 -0.281 4.215) 4.234 23.033 ( -2.221 -2.221 3.858) 4.974 23.555 ( 0.832 0.832 1.827) 2.174 23.560 ( 0.360 0.360 1.140) 1.249 23.636 ( 2.425 2.425 -9.777) 10.361 23.655 ( 0.412 0.412 -8.857) 8.876 23.969 ( 0.543 0.543 -6.253) 6.300 23.976 ( -0.155 -0.155 -6.624) 6.628 ======================= Grid point 75 (19/36) ======================= q-point: ( 0.00 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 0.000 0.000 18.827) 18.827 1.448 ( -0.000 0.000 18.827) 18.827 2.114 ( 0.000 0.000 11.623) 11.623 2.227 ( 0.000 0.000 5.320) 5.320 2.227 ( 0.000 -0.000 5.320) 5.320 2.347 ( 0.000 0.000 7.964) 7.964 2.639 ( 0.000 0.000 -2.957) 2.957 2.639 ( -0.000 -0.000 -2.957) 2.957 2.665 ( 0.000 0.000 1.626) 1.626 2.674 ( -0.000 -0.000 0.545) 0.545 2.739 ( -0.000 0.000 29.200) 29.200 2.917 ( -0.000 0.000 -1.696) 1.696 3.264 ( 0.000 0.000 -4.770) 4.770 3.264 ( 0.000 0.000 -4.770) 4.770 3.289 ( 0.000 0.000 -4.781) 4.781 3.387 ( 0.000 0.000 8.380) 8.380 3.387 ( -0.000 -0.000 8.380) 8.380 3.406 ( -0.000 -0.000 5.679) 5.679 3.408 ( 0.000 0.000 -6.753) 6.753 3.545 ( 0.000 0.000 1.227) 1.227 3.642 ( 0.000 -0.000 -0.704) 0.704 3.642 ( 0.000 0.000 -0.704) 0.704 3.681 ( 0.000 0.000 -8.914) 8.914 3.681 ( 0.000 0.000 -8.914) 8.914 3.794 ( -0.000 -0.000 -5.558) 5.558 3.882 ( 0.000 0.000 10.406) 10.406 4.058 ( 0.000 0.000 -4.877) 4.877 4.088 ( 0.000 0.000 -1.097) 1.097 4.088 ( 0.000 0.000 -1.097) 1.097 4.204 ( -0.000 -0.000 4.841) 4.841 4.204 ( 0.000 -0.000 4.841) 4.841 4.217 ( 0.000 0.000 -6.717) 6.717 4.331 ( 0.000 0.000 -6.494) 6.494 4.331 ( 0.000 0.000 -6.494) 6.494 4.331 ( 0.000 0.000 2.366) 2.366 4.447 ( 0.000 0.000 0.905) 0.905 4.553 ( 0.000 0.000 -0.918) 0.918 4.823 ( 0.000 0.000 6.437) 6.437 4.823 ( 0.000 0.000 6.437) 6.437 4.867 ( -0.000 0.000 4.165) 4.165 4.895 ( 0.000 0.000 -1.332) 1.332 5.072 ( 0.000 0.000 2.087) 2.087 5.096 ( 0.000 0.000 -4.635) 4.635 5.221 ( -0.000 -0.000 0.179) 0.179 5.221 ( 0.000 0.000 0.179) 0.179 5.388 ( 0.000 0.000 0.971) 0.971 5.388 ( 0.000 0.000 0.971) 0.971 5.667 ( 0.000 0.000 8.339) 8.339 5.797 ( 0.000 0.000 -17.201) 17.201 5.839 ( -0.000 -0.000 2.992) 2.992 5.839 ( 0.000 0.000 2.992) 2.992 6.242 ( 0.000 0.000 -6.158) 6.158 6.347 ( -0.000 0.000 10.811) 10.811 6.581 ( -0.000 -0.000 -0.621) 0.621 6.659 ( 0.000 0.000 -2.257) 2.257 6.711 ( -0.000 0.000 -2.047) 2.047 7.008 ( 0.000 0.000 2.591) 2.591 7.008 ( -0.000 0.000 2.591) 2.591 7.048 ( 0.000 0.000 10.776) 10.776 7.101 ( -0.000 0.000 1.953) 1.953 7.128 ( -0.000 0.000 -0.263) 0.263 7.376 ( 0.000 0.000 4.169) 4.169 7.700 ( -0.000 -0.000 -3.661) 3.661 7.700 ( 0.000 0.000 -3.661) 3.661 7.970 ( 0.000 0.000 4.461) 4.461 8.693 ( 0.000 0.000 -7.604) 7.604 8.902 ( 0.000 0.000 4.578) 4.578 8.902 ( -0.000 0.000 4.578) 4.578 9.016 ( -0.000 -0.000 -6.241) 6.241 9.161 ( 0.000 0.000 -9.820) 9.820 9.226 ( 0.000 0.000 0.125) 0.125 9.226 ( -0.000 -0.000 0.125) 0.125 9.838 ( 0.000 0.000 5.735) 5.735 10.080 ( -0.000 -0.000 -5.046) 5.046 10.080 ( 0.000 0.000 -5.046) 5.046 10.172 ( -0.000 0.000 -0.759) 0.759 10.368 ( 0.000 -0.000 -8.690) 8.690 10.368 ( 0.000 -0.000 -8.690) 8.690 10.621 ( 0.000 0.000 -3.811) 3.811 10.684 ( 0.000 -0.000 -3.947) 3.947 11.706 ( 0.000 0.000 -5.844) 5.844 11.706 ( 0.000 -0.000 -5.844) 5.844 11.775 ( 0.000 0.000 12.352) 12.352 11.775 ( 0.000 0.000 12.352) 12.352 11.880 ( 0.000 0.000 11.032) 11.032 11.880 ( 0.000 -0.000 11.032) 11.032 12.376 ( 0.000 0.000 -4.645) 4.645 12.412 ( 0.000 -0.000 -2.729) 2.729 12.539 ( 0.000 0.000 -4.594) 4.594 12.539 ( -0.000 0.000 -4.594) 4.594 12.609 ( 0.000 0.000 18.541) 18.541 12.841 ( 0.000 0.000 3.528) 3.528 12.841 ( 0.000 -0.000 3.528) 3.528 12.919 ( 0.000 0.000 0.339) 0.339 13.336 ( 0.000 0.000 7.089) 7.089 13.392 ( -0.000 0.000 -18.299) 18.299 13.392 ( 0.000 0.000 -18.299) 18.299 13.551 ( 0.000 0.000 -0.606) 0.606 13.658 ( 0.000 0.000 -0.917) 0.917 13.775 ( 0.000 0.000 -3.866) 3.866 13.962 ( 0.000 0.000 -4.775) 4.775 13.962 ( 0.000 0.000 -4.775) 4.775 13.969 ( 0.000 0.000 44.555) 44.555 14.224 ( 0.000 0.000 41.927) 41.927 14.350 ( 0.000 0.000 -2.334) 2.334 14.350 ( 0.000 0.000 -2.334) 2.334 17.346 ( 0.000 0.000 -29.406) 29.406 17.594 ( 0.000 0.000 -32.958) 32.958 20.107 ( 0.000 0.000 -3.755) 3.755 20.107 ( 0.000 0.000 -3.755) 3.755 20.169 ( -0.000 0.000 -0.257) 0.257 20.186 ( 0.000 0.000 -0.022) 0.022 20.201 ( 0.000 0.000 1.379) 1.379 20.216 ( -0.000 -0.000 -2.593) 2.593 20.227 ( 0.000 0.000 4.993) 4.993 20.227 ( 0.000 0.000 4.993) 4.993 20.347 ( -0.000 0.000 16.050) 16.050 21.066 ( 0.000 0.000 -8.392) 8.392 21.066 ( 0.000 0.000 -8.392) 8.392 21.958 ( 0.000 0.000 20.656) 20.656 22.112 ( -0.000 0.000 22.845) 22.845 22.112 ( 0.000 0.000 22.845) 22.845 22.298 ( 0.000 0.000 -27.176) 27.176 23.090 ( -0.000 -0.000 2.642) 2.642 23.090 ( 0.000 0.000 2.642) 2.642 23.240 ( 0.000 0.000 -6.660) 6.660 23.240 ( -0.000 -0.000 -6.660) 6.660 23.372 ( 0.000 -0.000 -8.863) 8.863 23.475 ( -0.000 0.000 5.748) 5.748 23.655 ( 0.000 0.000 0.800) 0.800 23.819 ( -0.000 0.000 -5.960) 5.960 23.915 ( -0.000 0.000 -4.049) 4.049 ======================= Grid point 76 (20/36) ======================= q-point: ( 0.20 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( 5.576 0.000 17.223) 18.103 1.559 ( 10.533 0.000 16.840) 19.863 1.979 ( -8.811 0.000 10.147) 13.438 2.151 ( -6.454 0.000 9.964) 11.871 2.379 ( 10.258 0.000 6.222) 11.998 2.392 ( 2.982 0.000 5.430) 6.195 2.568 ( -4.271 0.000 3.005) 5.222 2.641 ( 0.706 0.000 0.459) 0.842 2.671 ( 0.644 0.000 1.659) 1.780 2.709 ( 2.829 0.000 -1.039) 3.014 2.818 ( -2.310 0.000 -5.815) 6.257 2.898 ( 6.444 0.000 23.155) 24.035 3.132 ( -11.375 0.000 1.776) 11.513 3.239 ( -2.369 0.000 -5.222) 5.734 3.285 ( 0.800 0.000 -2.452) 2.579 3.338 ( -3.429 0.000 2.371) 4.169 3.403 ( 0.803 0.000 -4.857) 4.923 3.419 ( 3.211 0.000 8.606) 9.186 3.499 ( 5.995 0.000 -1.161) 6.107 3.599 ( 4.025 0.000 0.349) 4.040 3.659 ( -1.370 0.000 1.500) 2.031 3.666 ( -0.314 0.000 -4.691) 4.702 3.693 ( -1.790 0.000 -1.052) 2.077 3.704 ( 5.362 0.000 -0.901) 5.437 3.773 ( -2.055 0.000 0.693) 2.169 3.816 ( 0.683 0.000 -2.852) 2.933 4.020 ( -5.838 0.000 1.557) 6.043 4.120 ( 3.582 0.000 -3.631) 5.100 4.149 ( 2.205 0.000 -1.628) 2.741 4.163 ( -3.752 0.000 -2.079) 4.289 4.216 ( -0.382 0.000 2.962) 2.987 4.219 ( 1.011 0.000 1.717) 1.993 4.227 ( -5.520 0.000 -4.114) 6.885 4.362 ( 0.168 0.000 -1.883) 1.891 4.369 ( 4.014 0.000 -5.256) 6.613 4.472 ( 3.036 0.000 1.124) 3.237 4.532 ( -0.734 0.000 2.312) 2.426 4.753 ( -6.436 0.000 1.353) 6.576 4.823 ( 0.051 0.000 -0.089) 0.103 4.878 ( -0.152 0.000 3.353) 3.356 4.939 ( 3.517 0.000 3.656) 5.073 5.072 ( -0.876 0.000 0.770) 1.166 5.081 ( -1.401 0.000 -4.732) 4.935 5.168 ( -4.857 0.000 -0.064) 4.858 5.225 ( 1.640 0.000 0.459) 1.703 5.388 ( 0.881 0.000 1.778) 1.985 5.415 ( 2.876 0.000 1.290) 3.152 5.627 ( -3.638 0.000 6.994) 7.884 5.675 ( -6.842 0.000 -2.127) 7.165 5.827 ( -1.997 0.000 4.427) 4.857 6.012 ( 10.696 0.000 -9.438) 14.265 6.269 ( 1.649 0.000 -4.444) 4.740 6.390 ( 5.279 0.000 7.981) 9.569 6.594 ( 1.207 0.000 0.500) 1.307 6.689 ( 2.962 0.000 -1.331) 3.247 6.725 ( 2.042 0.000 -1.930) 2.809 6.853 ( -8.257 0.000 6.308) 10.391 6.944 ( -5.307 0.000 2.682) 5.946 7.034 ( -8.990 0.000 -0.542) 9.007 7.051 ( -4.730 0.000 1.784) 5.055 7.224 ( 10.261 0.000 5.451) 11.619 7.464 ( 7.460 0.000 3.563) 8.267 7.668 ( -3.408 0.000 -2.118) 4.013 7.708 ( 0.227 0.000 -2.522) 2.532 8.035 ( 6.961 0.000 2.908) 7.544 8.706 ( 1.877 0.000 -7.695) 7.921 8.829 ( -13.203 0.000 -4.275) 13.878 8.932 ( 1.686 0.000 0.161) 1.693 9.000 ( 6.450 0.000 2.413) 6.887 9.122 ( -2.964 0.000 -6.560) 7.199 9.216 ( -1.151 0.000 0.551) 1.276 9.279 ( 2.354 0.000 -0.648) 2.441 9.862 ( 2.574 0.000 4.294) 5.006 10.071 ( -1.394 0.000 -4.462) 4.675 10.089 ( 0.839 0.000 -4.694) 4.768 10.160 ( -1.073 0.000 -0.981) 1.453 10.371 ( 0.431 0.000 -8.166) 8.177 10.396 ( 2.976 0.000 -8.263) 8.783 10.574 ( -4.428 0.000 -4.398) 6.241 10.654 ( -3.061 0.000 -4.266) 5.251 11.737 ( 2.648 0.000 -2.733) 3.805 11.767 ( 3.266 0.000 -0.399) 3.290 11.779 ( 0.331 0.000 11.248) 11.252 11.780 ( 3.225 0.000 7.974) 8.601 11.864 ( -1.575 0.000 10.463) 10.581 11.889 ( 1.445 0.000 9.384) 9.495 12.282 ( -8.342 0.000 -3.232) 8.946 12.299 ( -9.173 0.000 -0.343) 9.179 12.512 ( -1.020 0.000 -4.070) 4.196 12.602 ( 3.372 0.000 -2.430) 4.156 12.623 ( 3.450 0.000 11.533) 12.038 12.824 ( -3.304 0.000 -0.803) 3.400 12.958 ( 9.621 0.000 4.306) 10.541 13.032 ( 9.087 0.000 0.537) 9.103 13.285 ( -2.952 0.000 -0.155) 2.956 13.348 ( -1.807 0.000 -10.640) 10.792 13.439 ( 2.332 0.000 -6.865) 7.250 13.562 ( 1.136 0.000 -1.998) 2.298 13.627 ( -3.279 0.000 -1.211) 3.496 13.866 ( 6.567 0.000 -9.951) 11.923 13.921 ( -2.980 0.000 -1.623) 3.393 13.944 ( 0.694 0.000 11.134) 11.156 14.025 ( 3.687 0.000 28.315) 28.554 14.202 ( -2.375 0.000 32.045) 32.133 14.308 ( -4.296 0.000 -3.180) 5.344 14.314 ( -3.530 0.000 2.951) 4.601 17.375 ( 2.934 0.000 -29.501) 29.647 17.576 ( -1.909 0.000 -32.429) 32.485 20.074 ( -1.152 0.000 -0.261) 1.181 20.086 ( -1.576 0.000 -2.958) 3.352 20.127 ( -2.461 0.000 2.247) 3.332 20.186 ( -0.697 0.000 0.073) 0.701 20.222 ( -0.055 0.000 5.428) 5.428 20.234 ( 1.574 0.000 -1.532) 2.196 20.260 ( 0.588 0.000 0.240) 0.635 20.271 ( 2.206 0.000 1.684) 2.776 20.367 ( 5.771 0.000 12.311) 13.596 20.986 ( -7.916 0.000 -6.597) 10.304 21.150 ( 8.792 0.000 -8.533) 12.252 21.979 ( -12.329 0.000 2.965) 12.681 21.993 ( 3.245 0.000 20.058) 20.319 22.116 ( 0.152 0.000 22.200) 22.200 22.361 ( 5.827 0.000 -5.636) 8.107 22.985 ( -10.565 0.000 5.518) 11.920 23.095 ( 0.492 0.000 2.353) 2.404 23.208 ( -2.861 0.000 -4.146) 5.037 23.271 ( 3.126 0.000 -7.534) 8.157 23.378 ( 0.290 0.000 -8.594) 8.599 23.507 ( 2.827 0.000 3.589) 4.569 23.645 ( -1.089 0.000 0.662) 1.274 23.821 ( 0.350 0.000 -6.365) 6.375 23.898 ( -1.562 0.000 -4.268) 4.545 ======================= Grid point 77 (21/36) ======================= q-point: ( 0.40 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 8.557 0.000 13.743) 16.189 1.789 ( 12.407 0.000 14.414) 19.018 1.811 ( -8.935 0.000 11.018) 14.185 2.000 ( -9.534 0.000 13.154) 16.246 2.442 ( 2.505 0.000 3.239) 4.094 2.497 ( -3.363 0.000 1.986) 3.905 2.560 ( 8.030 0.000 4.481) 9.195 2.652 ( -1.106 0.000 3.670) 3.833 2.690 ( 1.398 0.000 1.253) 1.877 2.733 ( -3.577 0.000 -0.934) 3.697 2.770 ( 4.533 0.000 0.208) 4.538 2.915 ( -10.389 0.000 3.595) 10.993 3.072 ( 8.219 0.000 7.209) 10.933 3.181 ( -3.893 0.000 -3.317) 5.114 3.293 ( 1.658 0.000 1.106) 1.993 3.331 ( -0.051 0.000 -0.461) 0.464 3.412 ( 1.052 0.000 -4.542) 4.662 3.492 ( -7.089 0.000 -0.066) 7.090 3.518 ( 7.491 0.000 12.672) 14.721 3.625 ( -1.176 0.000 4.508) 4.658 3.641 ( 6.023 0.000 1.931) 6.325 3.693 ( 1.785 0.000 -1.235) 2.170 3.737 ( 0.740 0.000 -4.744) 4.801 3.749 ( -0.451 0.000 2.559) 2.599 3.763 ( -4.270 0.000 2.549) 4.973 3.805 ( -2.413 0.000 -1.733) 2.971 3.935 ( 3.048 0.000 -0.644) 3.116 4.065 ( -7.201 0.000 -2.868) 7.751 4.101 ( -1.247 0.000 2.421) 2.723 4.131 ( -3.295 0.000 5.293) 6.235 4.177 ( 1.542 0.000 -2.368) 2.826 4.209 ( -1.613 0.000 -3.196) 3.580 4.324 ( 7.143 0.000 -3.621) 8.008 4.382 ( 1.442 0.000 -3.684) 3.956 4.467 ( 5.264 0.000 -3.493) 6.317 4.526 ( 2.271 0.000 -1.874) 2.945 4.529 ( -0.887 0.000 0.548) 1.043 4.614 ( -7.249 0.000 -4.596) 8.583 4.821 ( 0.228 0.000 2.578) 2.588 4.850 ( -2.545 0.000 4.928) 5.547 4.995 ( 2.908 0.000 -2.369) 3.751 5.041 ( -0.868 0.000 -0.259) 0.906 5.047 ( -2.324 0.000 -4.835) 5.365 5.075 ( -4.084 0.000 -0.067) 4.085 5.315 ( 7.001 0.000 2.275) 7.361 5.437 ( -3.829 0.000 2.633) 4.647 5.440 ( 4.497 0.000 2.393) 5.094 5.547 ( -6.491 0.000 1.207) 6.602 5.606 ( 4.685 0.000 5.750) 7.416 5.741 ( -6.982 0.000 5.675) 8.998 6.182 ( 6.674 0.000 -6.505) 9.320 6.265 ( -2.255 0.000 -2.873) 3.653 6.560 ( 11.859 0.000 1.636) 11.972 6.629 ( 2.951 0.000 3.021) 4.223 6.714 ( -5.856 0.000 5.456) 8.004 6.750 ( 0.796 0.000 0.817) 1.141 6.806 ( 5.840 0.000 -1.379) 6.000 6.816 ( -8.051 0.000 -0.148) 8.052 6.860 ( -5.991 0.000 1.160) 6.103 6.934 ( -7.053 0.000 0.135) 7.054 7.413 ( 9.376 0.000 3.491) 10.005 7.570 ( -6.898 0.000 0.917) 6.959 7.602 ( 6.286 0.000 2.285) 6.689 7.688 ( -2.654 0.000 -0.011) 2.654 8.234 ( 13.717 0.000 -0.495) 13.726 8.531 ( -16.719 0.000 -3.313) 17.044 8.777 ( 5.475 0.000 -8.996) 10.531 8.892 ( -5.660 0.000 -9.036) 10.663 9.120 ( 2.761 0.000 1.640) 3.211 9.152 ( 8.039 0.000 0.752) 8.075 9.179 ( -2.766 0.000 1.633) 3.212 9.268 ( -3.611 0.000 -0.337) 3.627 9.931 ( 4.490 0.000 0.853) 4.570 10.017 ( -4.082 0.000 -2.542) 4.809 10.109 ( 1.290 0.000 -3.291) 3.535 10.136 ( -1.423 0.000 -1.794) 2.290 10.399 ( 2.855 0.000 -7.126) 7.676 10.476 ( 5.122 0.000 -6.898) 8.591 10.478 ( -5.121 0.000 -5.834) 7.763 10.575 ( -4.967 0.000 -5.303) 7.266 11.775 ( 1.049 0.000 7.196) 7.272 11.784 ( -0.001 0.000 8.666) 8.666 11.786 ( 1.359 0.000 10.831) 10.916 11.822 ( -2.232 0.000 11.354) 11.571 11.929 ( 9.106 0.000 -2.284) 9.388 11.960 ( 6.274 0.000 2.194) 6.647 12.110 ( -9.002 0.000 -1.386) 9.108 12.113 ( -10.041 0.000 0.041) 10.041 12.549 ( 5.266 0.000 -4.474) 6.910 12.663 ( 2.949 0.000 2.002) 3.565 12.684 ( 1.291 0.000 2.976) 3.244 12.694 ( -8.926 0.000 -4.650) 10.064 13.136 ( 7.970 0.000 3.933) 8.888 13.203 ( 8.190 0.000 0.456) 8.203 13.236 ( -2.932 0.000 2.546) 3.883 13.318 ( -3.399 0.000 -1.083) 3.567 13.470 ( 1.946 0.000 -1.686) 2.574 13.542 ( -5.108 0.000 -1.149) 5.236 13.632 ( 6.869 0.000 -5.620) 8.875 13.786 ( -8.094 0.000 -6.812) 10.579 13.999 ( 4.775 0.000 8.867) 10.071 14.043 ( 8.703 0.000 -5.624) 10.363 14.079 ( -0.778 0.000 25.295) 25.307 14.157 ( 0.509 0.000 15.672) 15.680 14.196 ( -7.229 0.000 -4.898) 8.732 14.231 ( -4.918 0.000 15.682) 16.435 17.446 ( 4.233 0.000 -30.038) 30.335 17.523 ( -3.607 0.000 -31.189) 31.397 20.070 ( 0.130 0.000 -0.432) 0.452 20.085 ( 2.274 0.000 1.296) 2.617 20.088 ( -1.621 0.000 1.231) 2.035 20.146 ( -3.424 0.000 0.708) 3.496 20.223 ( 0.286 0.000 5.683) 5.690 20.235 ( -1.187 0.000 6.372) 6.482 20.265 ( 1.601 0.000 -0.289) 1.627 20.287 ( -0.413 0.000 0.600) 0.728 20.556 ( 12.082 0.000 1.294) 12.151 20.791 ( -12.018 0.000 -3.073) 12.405 21.384 ( 15.182 0.000 -8.392) 17.347 21.694 ( -16.643 0.000 -6.312) 17.800 22.060 ( 3.354 0.000 19.838) 20.120 22.106 ( -1.396 0.000 20.829) 20.876 22.513 ( 10.253 0.000 6.185) 11.974 22.743 ( -13.461 0.000 8.599) 15.973 23.112 ( 1.466 0.000 1.277) 1.944 23.152 ( -2.693 0.000 -0.884) 2.834 23.334 ( 2.960 0.000 -8.221) 8.738 23.372 ( -1.036 0.000 -8.388) 8.452 23.565 ( 2.977 0.000 1.361) 3.274 23.614 ( -2.150 0.000 0.596) 2.231 23.835 ( 1.188 0.000 -6.333) 6.444 23.864 ( -1.774 0.000 -5.261) 5.552 ======================= Grid point 81 (22/36) ======================= q-point: ( 0.20 0.20 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 6.524 6.524 16.379) 18.799 1.620 ( 7.313 7.313 14.629) 17.915 1.959 ( -2.756 -2.756 9.138) 9.934 2.109 ( -4.107 -4.107 10.305) 11.829 2.374 ( 0.471 0.471 9.937) 9.959 2.387 ( -0.253 -0.253 6.914) 6.923 2.575 ( -1.803 -1.803 3.073) 3.993 2.585 ( -3.056 -3.056 0.390) 4.340 2.641 ( -0.773 -0.773 -0.234) 1.118 2.755 ( 3.225 3.225 -0.576) 4.597 2.800 ( -1.854 -1.854 -2.609) 3.699 2.999 ( -10.375 -10.375 1.010) 14.707 3.011 ( 9.876 9.876 16.220) 21.405 3.268 ( 0.458 0.458 -3.242) 3.306 3.293 ( 1.833 1.833 -0.650) 2.673 3.337 ( -1.025 -1.025 1.309) 1.953 3.379 ( 1.070 1.070 0.945) 1.784 3.501 ( 3.599 3.599 2.371) 5.615 3.521 ( 2.945 2.945 -1.579) 4.453 3.613 ( -5.625 -5.625 6.255) 10.119 3.638 ( -1.060 -1.060 -2.131) 2.605 3.656 ( 3.566 3.566 0.246) 5.048 3.691 ( 1.568 1.568 -7.017) 7.359 3.755 ( 2.275 2.275 -3.735) 4.930 3.783 ( 1.220 1.220 1.008) 1.999 3.807 ( 2.725 2.725 0.090) 3.855 4.094 ( 0.442 0.442 0.469) 0.781 4.099 ( -0.220 -0.220 -2.866) 2.883 4.132 ( 0.051 0.051 -0.528) 0.533 4.142 ( -1.921 -1.921 -1.627) 3.167 4.192 ( 0.578 0.578 2.089) 2.243 4.221 ( 0.316 0.316 0.040) 0.448 4.284 ( -1.249 -1.249 -0.198) 1.778 4.334 ( 1.313 1.313 -1.389) 2.319 4.397 ( 1.080 1.080 -3.424) 3.749 4.412 ( -2.919 -2.919 -1.601) 4.428 4.519 ( -0.819 -0.819 4.776) 4.914 4.647 ( -7.612 -7.612 -3.126) 11.210 4.806 ( -2.396 -2.396 1.188) 3.591 4.902 ( 0.775 0.775 5.289) 5.401 4.943 ( -1.182 -1.182 2.413) 2.935 5.035 ( -2.841 -2.841 -2.715) 4.849 5.124 ( 1.995 1.995 -2.714) 3.915 5.158 ( 0.867 0.867 -2.297) 2.604 5.229 ( 1.097 1.097 1.970) 2.507 5.407 ( 2.110 2.110 3.033) 4.255 5.443 ( 2.896 2.896 1.284) 4.293 5.577 ( -4.318 -4.318 4.541) 7.610 5.659 ( -2.562 -2.562 -1.440) 3.899 5.771 ( -3.661 -3.661 6.076) 7.983 6.128 ( 8.910 8.910 -9.722) 15.914 6.294 ( 2.152 2.152 -3.622) 4.731 6.426 ( 3.917 3.917 6.900) 8.849 6.576 ( -0.873 -0.873 1.785) 2.171 6.728 ( 0.874 0.874 -1.676) 2.082 6.743 ( 0.873 0.873 1.779) 2.166 6.752 ( -2.829 -2.829 3.167) 5.102 6.947 ( -5.207 -5.207 0.896) 7.418 6.970 ( -5.206 -5.206 0.629) 7.390 7.076 ( -0.396 -0.396 -0.036) 0.562 7.176 ( 1.054 1.054 5.798) 5.987 7.549 ( -1.988 -1.988 0.058) 2.812 7.586 ( 4.110 4.110 1.818) 6.090 7.791 ( 3.619 3.619 -0.814) 5.183 8.093 ( 6.190 6.190 1.810) 8.940 8.699 ( -1.477 -1.477 -6.982) 7.287 8.769 ( -5.839 -5.839 -5.512) 9.928 8.917 ( -1.534 -1.534 -2.660) 3.432 9.024 ( 1.365 1.365 0.806) 2.092 9.087 ( -3.221 -3.221 -4.384) 6.322 9.192 ( 2.606 2.606 2.014) 4.199 9.360 ( 4.081 4.081 -0.992) 5.856 9.882 ( 2.140 2.140 3.186) 4.395 10.075 ( -0.614 -0.614 -4.637) 4.718 10.080 ( -0.143 -0.143 -4.125) 4.130 10.147 ( -1.168 -1.168 -1.271) 2.085 10.356 ( -0.670 -0.670 -7.748) 7.806 10.426 ( 2.691 2.691 -7.413) 8.332 10.530 ( -4.191 -4.191 -4.707) 7.568 10.634 ( -2.147 -2.147 -4.487) 5.418 11.692 ( -0.708 -0.708 -4.007) 4.130 11.773 ( -0.203 -0.203 11.159) 11.162 11.776 ( 0.084 0.084 12.071) 12.071 11.849 ( -1.394 -1.394 10.229) 10.417 11.850 ( 1.981 1.981 8.481) 8.932 11.942 ( 6.460 6.460 -1.134) 9.206 12.123 ( -7.826 -7.826 -0.358) 11.073 12.420 ( 1.431 1.431 -3.132) 3.729 12.445 ( -2.674 -2.674 -3.621) 5.235 12.580 ( -1.291 -1.291 10.336) 10.496 12.662 ( 3.396 3.396 -3.359) 5.861 12.771 ( -5.688 -5.688 -3.146) 8.637 13.064 ( 8.038 8.038 2.737) 11.693 13.067 ( 4.354 4.354 3.155) 6.918 13.278 ( 2.655 2.655 0.175) 3.759 13.359 ( -1.467 -1.467 3.998) 4.504 13.472 ( 2.962 2.962 -11.847) 12.566 13.588 ( -0.508 -0.508 -1.431) 1.601 13.617 ( 0.951 0.951 -5.551) 5.712 13.876 ( 0.229 0.229 12.563) 12.567 13.907 ( -1.983 -1.983 -7.876) 8.360 13.927 ( 1.462 1.462 -6.139) 6.477 14.075 ( 4.057 4.057 27.995) 28.577 14.173 ( -2.990 -2.990 22.801) 23.190 14.257 ( -4.465 -4.465 -2.563) 6.815 14.301 ( -2.031 -2.031 7.797) 8.309 17.399 ( 2.376 2.376 -29.533) 29.724 17.562 ( -1.537 -1.537 -31.942) 32.016 20.054 ( -1.559 -1.559 -0.784) 2.340 20.063 ( -1.290 -1.290 -0.649) 1.936 20.107 ( -1.090 -1.090 4.435) 4.695 20.202 ( 0.156 0.156 -0.530) 0.574 20.221 ( -0.302 -0.302 4.048) 4.070 20.223 ( -2.037 -2.037 2.314) 3.696 20.267 ( 1.992 1.992 -1.153) 3.045 20.296 ( 1.122 1.122 4.448) 4.722 20.438 ( 7.584 7.584 5.343) 11.983 21.018 ( -1.795 -1.795 -6.067) 6.577 21.125 ( 2.692 2.692 -8.354) 9.180 21.874 ( -10.630 -10.630 -3.055) 15.340 22.020 ( 2.594 2.594 19.885) 20.220 22.118 ( 0.193 0.193 22.802) 22.804 22.392 ( 3.405 3.405 0.593) 4.852 22.889 ( -9.387 -9.387 7.166) 15.087 23.093 ( 0.037 0.037 3.125) 3.125 23.169 ( -2.400 -2.400 -2.143) 4.014 23.320 ( 3.459 3.459 -8.823) 10.088 23.394 ( 1.181 1.181 -8.931) 9.086 23.528 ( 1.979 1.979 2.666) 3.865 23.636 ( -0.876 -0.876 0.527) 1.346 23.823 ( 0.302 0.302 -6.637) 6.651 23.885 ( -1.214 -1.214 -4.627) 4.936 ======================= Grid point 82 (23/36) ======================= q-point: ( 0.40 0.20 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( 7.758 7.115 12.524) 16.361 1.811 ( 10.665 2.472 12.632) 16.716 1.864 ( -6.705 4.696 9.156) 12.282 1.996 ( -7.957 -0.478 11.931) 14.349 2.392 ( 1.404 -4.757 8.694) 10.009 2.408 ( 1.360 -7.136 10.148) 12.481 2.508 ( -2.387 -4.581 1.577) 5.401 2.530 ( -3.129 -7.525 4.108) 9.126 2.675 ( 3.940 -4.106 -0.303) 5.699 2.774 ( -3.457 -0.641 0.957) 3.644 2.798 ( 0.973 2.671 -0.086) 2.844 2.826 ( -4.526 -2.657 1.262) 5.398 3.180 ( 6.757 8.081 3.065) 10.971 3.263 ( -2.002 5.621 -2.561) 6.493 3.307 ( 1.589 1.444 0.234) 2.160 3.351 ( 0.275 1.957 -0.441) 2.025 3.400 ( 0.896 -0.687 -2.730) 2.954 3.457 ( -5.202 -3.121 -0.435) 6.082 3.588 ( 5.192 4.081 8.461) 10.733 3.600 ( 1.768 -0.229 2.014) 2.690 3.663 ( 0.400 -0.315 -1.609) 1.687 3.689 ( 4.815 1.162 0.116) 4.954 3.744 ( -2.466 0.446 -0.841) 2.644 3.766 ( -0.408 2.179 1.917) 2.931 3.782 ( 2.617 4.228 -1.669) 5.245 3.878 ( -1.564 6.672 3.275) 7.595 4.020 ( -0.488 6.440 0.835) 6.513 4.085 ( -3.051 0.861 -4.675) 5.648 4.116 ( 1.014 1.890 3.540) 4.139 4.140 ( 0.122 -0.630 3.745) 3.799 4.185 ( -1.751 2.580 1.551) 3.483 4.209 ( -4.324 -0.057 -1.938) 4.739 4.287 ( 4.603 -2.889 -2.259) 5.885 4.342 ( 0.164 -3.237 -1.735) 3.677 4.424 ( 1.403 -6.101 -3.683) 7.264 4.449 ( 2.834 -2.613 -3.406) 5.144 4.514 ( -3.359 -7.229 -3.405) 8.668 4.524 ( -0.460 -4.042 0.698) 4.128 4.770 ( -0.228 -5.395 2.960) 6.158 4.839 ( -6.607 -3.674 2.400) 7.931 4.928 ( 1.246 -2.032 1.696) 2.926 4.974 ( -3.154 -3.025 -0.144) 4.373 5.152 ( 1.305 6.110 -3.752) 7.288 5.173 ( -0.487 6.516 -3.077) 7.222 5.308 ( 6.678 -0.699 1.248) 6.830 5.430 ( -4.371 -0.138 2.217) 4.903 5.482 ( 3.194 2.563 3.192) 5.192 5.556 ( 1.113 -1.598 5.264) 5.613 5.588 ( -0.716 1.833 0.163) 1.975 5.691 ( -5.509 -4.208 5.298) 8.725 6.267 ( 4.933 7.487 -7.172) 11.482 6.317 ( -0.479 4.544 -3.486) 5.747 6.550 ( 7.726 -0.802 3.327) 8.450 6.586 ( 3.076 -3.166 3.782) 5.812 6.641 ( -4.038 -5.093 5.384) 8.439 6.749 ( -2.973 -4.249 0.239) 5.191 6.793 ( -3.235 1.529 -0.940) 3.699 6.860 ( -2.769 0.158 0.399) 2.802 6.865 ( 2.522 2.957 -0.300) 3.898 6.984 ( -6.431 4.920 0.191) 8.100 7.294 ( 7.729 -8.306 2.271) 11.570 7.434 ( -6.878 -8.854 -0.199) 11.213 7.729 ( 6.650 8.810 3.512) 11.583 7.811 ( -1.700 7.425 1.725) 7.810 8.269 ( 11.999 3.581 -0.958) 12.559 8.522 ( -13.633 -1.278 -3.637) 14.167 8.772 ( 4.086 -0.246 -8.359) 9.307 8.865 ( -4.571 -2.388 -8.495) 9.938 9.030 ( -0.118 -7.093 1.324) 7.217 9.038 ( -1.075 -5.470 0.377) 5.588 9.300 ( 6.497 8.160 0.275) 10.434 9.385 ( -1.770 7.260 -0.756) 7.511 9.943 ( 4.164 1.338 0.187) 4.378 10.025 ( -3.921 0.798 -2.969) 4.983 10.096 ( 1.173 -1.388 -3.421) 3.874 10.122 ( -1.434 -1.449 -2.136) 2.952 10.367 ( 2.199 -2.537 -6.574) 7.382 10.438 ( -4.845 -3.614 -5.620) 8.253 10.493 ( 4.166 1.343 -6.119) 7.523 10.574 ( -4.007 -0.432 -5.069) 6.476 11.713 ( 2.371 -3.279 0.288) 4.056 11.757 ( -1.677 -1.784 7.343) 7.740 11.790 ( 1.172 -0.973 10.726) 10.834 11.816 ( -1.718 -0.979 10.434) 10.620 11.878 ( 2.226 -1.250 10.119) 10.436 11.953 ( -5.289 -5.303 4.249) 8.612 12.139 ( 8.675 10.716 -3.008) 14.111 12.306 ( -8.332 10.244 -1.587) 13.299 12.476 ( 3.813 -5.016 -5.036) 8.066 12.589 ( -4.885 -7.075 -2.774) 9.034 12.659 ( 0.404 -3.690 1.215) 3.906 12.696 ( -0.541 -0.158 0.515) 0.763 13.172 ( 6.383 2.772 6.144) 9.283 13.220 ( 5.384 4.917 3.801) 8.222 13.314 ( -1.495 1.753 3.748) 4.399 13.334 ( 0.213 4.752 2.038) 5.175 13.513 ( 0.760 2.401 -2.333) 3.433 13.535 ( -2.850 -0.770 -1.057) 3.136 13.667 ( 4.784 3.942 -6.074) 8.679 13.795 ( -7.186 1.085 -2.821) 7.796 13.951 ( 6.071 -3.789 2.435) 7.559 14.011 ( 4.624 -1.606 -3.804) 6.200 14.088 ( -4.151 -2.621 5.791) 7.592 14.149 ( -5.238 -3.165 -1.347) 6.266 14.165 ( 3.221 1.371 21.114) 21.402 14.244 ( -3.847 0.377 17.910) 18.322 17.456 ( 3.431 1.016 -29.897) 30.110 17.519 ( -2.918 -0.476 -30.842) 30.983 20.038 ( -0.096 -2.047 0.895) 2.236 20.045 ( -0.634 -2.159 1.097) 2.504 20.106 ( 1.254 0.215 3.738) 3.949 20.155 ( -3.510 -0.273 2.990) 4.619 20.211 ( 0.202 -0.713 1.852) 1.995 20.216 ( -0.302 -0.728 3.179) 3.275 20.296 ( 1.109 1.888 1.179) 2.487 20.308 ( -0.049 1.339 2.573) 2.901 20.630 ( 11.878 7.557 -0.609) 14.092 20.859 ( -11.529 6.858 -4.055) 14.014 21.318 ( 14.339 -6.394 -8.402) 17.807 21.613 ( -15.710 -8.317 -7.594) 19.330 22.075 ( 2.767 1.413 20.280) 20.517 22.113 ( -1.057 0.555 21.719) 21.752 22.497 ( 7.782 -1.125 7.346) 10.760 22.681 ( -11.192 -5.739 9.340) 15.666 23.101 ( 0.902 -0.774 2.645) 2.900 23.128 ( -1.858 -1.734 0.775) 2.657 23.379 ( 2.415 3.558 -9.586) 10.507 23.405 ( -0.282 2.626 -9.393) 9.757 23.571 ( 2.373 0.656 1.201) 2.739 23.611 ( -1.762 -0.286 0.492) 1.852 23.835 ( 0.949 -0.019 -6.584) 6.652 23.858 ( -1.441 -0.586 -5.644) 5.854 ======================= Grid point 87 (24/36) ======================= q-point: ( 0.40 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 6.849 6.849 11.997) 15.419 1.884 ( 5.329 5.329 6.124) 9.711 1.933 ( 0.555 0.555 4.002) 4.078 1.971 ( -2.610 -2.610 11.004) 11.607 2.296 ( -2.428 -2.428 14.813) 15.205 2.314 ( -3.162 -3.162 17.851) 18.403 2.404 ( -4.245 -4.245 5.904) 8.420 2.412 ( -4.541 -4.541 8.286) 10.483 2.630 ( -0.177 -0.177 -4.370) 4.377 2.673 ( -4.690 -4.690 -3.217) 7.372 2.843 ( 1.622 1.622 2.899) 3.697 2.852 ( 0.830 0.830 2.554) 2.810 3.307 ( 4.645 4.645 -1.978) 6.860 3.333 ( 2.207 2.207 -5.148) 6.020 3.349 ( 1.159 1.159 -1.351) 2.125 3.383 ( 1.763 1.763 0.894) 2.649 3.391 ( -2.631 -2.631 -1.898) 4.177 3.404 ( -0.026 -0.026 -2.698) 2.698 3.562 ( -1.271 -1.271 -2.468) 3.054 3.582 ( -2.979 -2.979 -0.037) 4.213 3.735 ( 3.375 3.375 1.533) 5.013 3.747 ( 4.267 4.267 0.498) 6.054 3.770 ( 1.143 1.143 -3.895) 4.217 3.782 ( -0.965 -0.965 1.846) 2.295 3.904 ( 8.336 8.336 5.433) 12.980 4.016 ( 4.255 4.255 2.304) 6.443 4.076 ( -0.851 -0.851 6.317) 6.430 4.091 ( 0.553 0.553 0.571) 0.968 4.109 ( -0.553 -0.553 2.691) 2.802 4.168 ( -2.554 -2.554 4.428) 5.714 4.188 ( 1.709 1.709 -0.196) 2.425 4.245 ( 1.016 1.016 5.969) 6.140 4.257 ( 0.950 0.950 -3.623) 3.864 4.288 ( -2.051 -2.051 -1.878) 3.456 4.352 ( -1.511 -1.511 -3.480) 4.084 4.358 ( -5.147 -5.147 -6.324) 9.642 4.444 ( -0.933 -0.933 3.004) 3.281 4.452 ( 0.580 0.580 -5.904) 5.960 4.658 ( -4.291 -4.291 4.465) 7.534 4.706 ( -7.875 -7.875 0.998) 11.181 4.920 ( 0.300 0.300 2.909) 2.940 4.937 ( -1.391 -1.391 1.866) 2.711 5.243 ( 3.495 3.495 -3.723) 6.188 5.284 ( 0.982 0.982 -0.284) 1.418 5.297 ( 3.237 3.237 -3.964) 6.056 5.387 ( -4.231 -4.231 -0.992) 6.066 5.520 ( 2.296 2.296 7.507) 8.179 5.559 ( -0.231 -0.231 6.018) 6.027 5.625 ( 0.493 0.493 -0.607) 0.924 5.626 ( -0.771 -0.771 1.945) 2.229 6.399 ( 3.201 3.201 -5.516) 7.136 6.399 ( 4.349 4.349 -9.382) 11.218 6.536 ( -0.814 -0.814 5.663) 5.779 6.558 ( -2.995 -2.995 6.004) 7.348 6.559 ( 1.948 1.948 5.385) 6.049 6.648 ( -5.883 -5.883 1.975) 8.552 6.805 ( 0.631 0.631 -1.561) 1.797 6.832 ( -2.014 -2.014 -0.278) 2.862 6.964 ( 6.229 6.229 -0.674) 8.835 7.059 ( -0.614 -0.614 -1.361) 1.615 7.181 ( -0.282 -0.282 1.971) 2.011 7.277 ( -7.428 -7.428 -0.014) 10.505 7.871 ( 5.292 5.292 4.104) 8.536 7.906 ( 1.845 1.845 3.369) 4.261 8.362 ( 5.860 5.860 -2.203) 8.576 8.468 ( -4.585 -4.585 -3.569) 7.401 8.780 ( 1.366 1.366 -8.281) 8.503 8.820 ( -2.303 -2.303 -9.197) 9.757 8.929 ( -2.411 -2.411 1.832) 3.870 8.948 ( -3.635 -3.635 0.852) 5.210 9.440 ( 5.556 5.556 -1.330) 7.969 9.479 ( 1.773 1.773 -1.522) 2.933 9.985 ( 3.029 3.029 -1.825) 4.657 10.039 ( -0.820 -0.820 -4.261) 4.416 10.062 ( -0.736 -0.736 -2.588) 2.790 10.087 ( -1.947 -1.947 -2.903) 4.001 10.333 ( -0.345 -0.345 -5.158) 5.181 10.365 ( -3.393 -3.393 -5.016) 6.942 10.522 ( 1.704 1.704 -5.109) 5.649 10.555 ( -1.520 -1.520 -4.772) 5.234 11.690 ( 0.827 0.827 -1.006) 1.542 11.724 ( -1.964 -1.964 0.528) 2.827 11.769 ( -0.304 -0.304 11.034) 11.042 11.787 ( -1.703 -1.703 9.761) 10.054 11.869 ( 0.163 0.163 13.375) 13.377 11.887 ( -1.886 -1.886 11.341) 11.650 12.342 ( 9.933 9.933 -1.826) 14.165 12.402 ( 0.017 0.017 -5.586) 5.586 12.455 ( -5.018 -5.018 -5.405) 8.921 12.476 ( 1.022 1.022 -2.502) 2.889 12.572 ( -1.387 -1.387 3.568) 4.071 12.653 ( -4.492 -4.492 1.933) 6.640 13.245 ( 4.268 4.268 7.595) 9.702 13.302 ( -1.071 -1.071 5.867) 6.059 13.352 ( 6.561 6.561 3.653) 9.971 13.434 ( 2.153 2.153 7.608) 8.195 13.489 ( -1.643 -1.643 -1.103) 2.572 13.525 ( -1.902 -1.902 4.868) 5.562 13.759 ( 4.757 4.757 -4.068) 7.862 13.830 ( -0.232 -0.232 17.656) 17.659 13.898 ( 1.320 1.320 -29.736) 29.795 13.998 ( -5.694 -5.694 -8.773) 11.908 14.008 ( 1.380 1.380 -4.853) 5.230 14.069 ( -4.307 -4.307 -3.469) 7.010 14.207 ( 2.055 2.055 24.756) 24.926 14.237 ( -1.049 -1.049 22.843) 22.891 17.480 ( 1.379 1.379 -29.788) 29.852 17.504 ( -1.050 -1.050 -30.157) 30.193 20.013 ( -0.543 -0.543 2.515) 2.630 20.016 ( -0.792 -0.792 2.544) 2.779 20.108 ( 0.446 0.446 4.181) 4.228 20.130 ( -1.684 -1.684 4.305) 4.920 20.207 ( 0.106 0.106 0.509) 0.531 20.210 ( -0.166 -0.166 1.133) 1.157 20.320 ( 0.675 0.675 2.343) 2.530 20.324 ( 0.275 0.275 3.201) 3.225 20.818 ( 11.219 11.219 -3.847) 16.326 20.974 ( -0.429 -0.429 -5.277) 5.311 21.221 ( 1.680 1.680 -8.291) 8.624 21.404 ( -12.658 -12.658 -8.524) 19.827 22.104 ( 1.416 1.416 21.492) 21.585 22.120 ( -0.085 -0.085 22.435) 22.436 22.497 ( 1.640 1.640 9.035) 9.328 22.566 ( -5.448 -5.448 10.000) 12.624 23.093 ( -0.007 -0.007 3.746) 3.746 23.102 ( -0.931 -0.931 2.993) 3.270 23.435 ( 1.903 1.903 -10.911) 11.238 23.444 ( 1.016 1.016 -10.653) 10.749 23.587 ( 0.886 0.886 0.903) 1.544 23.602 ( -0.688 -0.688 0.538) 1.112 23.837 ( 0.267 0.267 -6.820) 6.831 23.846 ( -0.641 -0.641 -6.415) 6.479 ======================= Grid point 100 (25/36) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( -0.000 -0.000 9.421) 9.421 1.724 ( -0.000 0.000 9.421) 9.421 2.327 ( 0.000 0.000 4.402) 4.402 2.327 ( 0.000 0.000 4.402) 4.402 2.329 ( 0.000 0.000 10.531) 10.531 2.524 ( 0.000 -0.000 9.340) 9.340 2.626 ( 0.000 -0.000 1.467) 1.467 2.626 ( 0.000 0.000 1.467) 1.467 2.673 ( 0.000 0.000 -0.674) 0.674 2.687 ( 0.000 0.000 -8.995) 8.995 2.709 ( 0.000 -0.000 3.800) 3.800 3.099 ( 0.000 -0.000 -12.299) 12.299 3.174 ( -0.000 -0.000 -3.465) 3.465 3.174 ( 0.000 0.000 -3.465) 3.465 3.339 ( 0.000 0.000 16.587) 16.587 3.351 ( -0.000 0.000 0.706) 0.706 3.496 ( 0.000 0.000 -5.882) 5.882 3.496 ( 0.000 0.000 -5.882) 5.882 3.548 ( -0.000 -0.000 3.295) 3.295 3.548 ( 0.000 0.000 3.295) 3.295 3.566 ( 0.000 0.000 1.057) 1.057 3.575 ( -0.000 -0.000 10.066) 10.066 3.630 ( 0.000 0.000 -0.396) 0.396 3.630 ( 0.000 -0.000 -0.396) 0.396 3.691 ( 0.000 0.000 -4.956) 4.956 3.938 ( 0.000 0.000 -7.671) 7.671 4.067 ( 0.000 0.000 -0.376) 0.376 4.067 ( 0.000 -0.000 -0.376) 0.376 4.111 ( -0.000 -0.000 11.787) 11.787 4.126 ( 0.000 0.000 3.661) 3.661 4.185 ( 0.000 0.000 -5.047) 5.047 4.185 ( 0.000 0.000 -5.047) 5.047 4.330 ( 0.000 -0.000 3.895) 3.895 4.330 ( -0.000 -0.000 3.895) 3.895 4.353 ( 0.000 0.000 -0.579) 0.579 4.510 ( 0.000 -0.000 3.013) 3.013 4.545 ( 0.000 0.000 -0.072) 0.072 4.740 ( 0.000 0.000 -14.426) 14.426 4.934 ( -0.000 -0.000 4.689) 4.689 4.934 ( -0.000 0.000 4.689) 4.689 4.974 ( 0.000 -0.000 7.424) 7.424 5.065 ( -0.000 0.000 1.026) 1.026 5.098 ( 0.000 0.000 0.532) 0.532 5.211 ( 0.000 -0.000 -0.791) 0.791 5.211 ( 0.000 0.000 -0.791) 0.791 5.392 ( 0.000 0.000 -0.479) 0.479 5.392 ( 0.000 0.000 -0.479) 0.479 5.462 ( 0.000 0.000 -17.010) 17.010 5.829 ( -0.000 -0.000 8.412) 8.412 5.886 ( 0.000 0.000 1.801) 1.801 5.886 ( 0.000 0.000 1.801) 1.801 6.121 ( 0.000 0.000 -6.568) 6.568 6.505 ( 0.000 -0.000 6.010) 6.010 6.575 ( 0.000 0.000 0.078) 0.078 6.616 ( 0.000 0.000 -2.041) 2.041 6.662 ( -0.000 -0.000 -3.000) 3.000 7.051 ( 0.000 0.000 1.761) 1.761 7.051 ( 0.000 0.000 1.761) 1.761 7.126 ( 0.000 0.000 0.651) 0.651 7.126 ( 0.000 0.000 0.094) 0.094 7.244 ( 0.000 0.000 9.133) 9.133 7.425 ( 0.000 0.000 0.367) 0.367 7.646 ( 0.000 0.000 -1.906) 1.906 7.646 ( 0.000 0.000 -1.906) 1.906 8.109 ( 0.000 0.000 9.833) 9.833 8.530 ( 0.000 0.000 -9.558) 9.558 8.911 ( 0.000 0.000 -4.117) 4.117 8.979 ( 0.000 -0.000 -8.177) 8.177 8.998 ( 0.000 0.000 5.305) 5.305 8.998 ( 0.000 0.000 5.305) 5.305 9.198 ( -0.000 -0.000 -3.056) 3.056 9.198 ( -0.000 -0.000 -3.056) 3.056 9.957 ( 0.000 0.000 6.444) 6.444 10.023 ( 0.000 0.000 -0.592) 0.592 10.023 ( 0.000 0.000 -0.592) 0.592 10.147 ( 0.000 0.000 -2.311) 2.311 10.205 ( 0.000 0.000 -7.830) 7.830 10.205 ( 0.000 0.000 -7.830) 7.830 10.563 ( -0.000 0.000 -1.750) 1.750 10.612 ( 0.000 0.000 -3.377) 3.377 11.603 ( 0.000 0.000 -4.019) 4.019 11.603 ( 0.000 0.000 -4.019) 4.019 12.023 ( 0.000 0.000 11.989) 11.989 12.023 ( 0.000 0.000 11.989) 11.989 12.104 ( 0.000 0.000 12.116) 12.116 12.104 ( -0.000 0.000 12.116) 12.116 12.311 ( 0.000 0.000 -1.880) 1.880 12.351 ( -0.000 -0.000 -3.171) 3.171 12.434 ( 0.000 0.000 -6.139) 6.139 12.434 ( -0.000 0.000 -6.139) 6.139 12.821 ( 0.000 0.000 6.096) 6.096 12.897 ( 0.000 0.000 1.497) 1.497 12.897 ( 0.000 0.000 1.497) 1.497 12.919 ( -0.000 -0.000 -0.485) 0.485 13.003 ( -0.000 0.000 -18.954) 18.954 13.003 ( 0.000 0.000 -18.954) 18.954 13.468 ( 0.000 -0.000 6.609) 6.609 13.553 ( 0.000 0.000 0.884) 0.884 13.624 ( 0.000 0.000 -2.211) 2.211 13.691 ( 0.000 0.000 -4.896) 4.896 13.944 ( 0.000 -0.000 0.875) 0.875 13.944 ( 0.000 0.000 0.875) 0.875 14.310 ( 0.000 0.000 -1.724) 1.724 14.310 ( 0.000 0.000 -1.724) 1.724 14.956 ( 0.000 0.000 54.485) 54.485 15.077 ( 0.000 0.000 45.506) 45.506 16.705 ( 0.000 0.000 -37.087) 37.087 16.871 ( -0.000 -0.000 -42.346) 42.346 20.029 ( 0.000 0.000 -3.372) 3.372 20.029 ( 0.000 0.000 -3.372) 3.372 20.167 ( 0.000 0.000 0.088) 0.088 20.179 ( 0.000 -0.000 -0.583) 0.583 20.180 ( 0.000 0.000 -1.145) 1.145 20.190 ( -0.000 0.000 -1.025) 1.025 20.352 ( 0.000 0.000 6.728) 6.728 20.352 ( 0.000 -0.000 6.728) 6.728 20.740 ( 0.000 0.000 23.329) 23.329 20.904 ( 0.000 0.000 -7.819) 7.819 20.904 ( 0.000 0.000 -7.819) 7.819 21.759 ( 0.000 0.000 -28.387) 28.387 22.371 ( 0.000 0.000 21.860) 21.860 22.504 ( 0.000 0.000 17.543) 17.543 22.504 ( 0.000 0.000 17.543) 17.543 23.075 ( -0.000 0.000 -7.999) 7.999 23.075 ( -0.000 0.000 -7.999) 7.999 23.131 ( -0.000 -0.000 -15.926) 15.926 23.148 ( 0.000 0.000 0.692) 0.692 23.148 ( 0.000 -0.000 0.692) 0.692 23.587 ( 0.000 0.000 5.619) 5.619 23.678 ( 0.000 0.000 1.757) 1.757 23.728 ( 0.000 0.000 -3.461) 3.461 23.831 ( -0.000 -0.000 -4.719) 4.719 ======================= Grid point 101 (26/36) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( 4.278 0.000 9.677) 10.581 1.805 ( 7.859 0.000 8.116) 11.297 2.172 ( -8.200 0.000 9.266) 12.373 2.296 ( -3.787 0.000 4.119) 5.595 2.481 ( 7.773 0.000 4.498) 8.981 2.528 ( 0.233 0.000 8.217) 8.220 2.599 ( -2.376 0.000 2.666) 3.571 2.666 ( 3.616 0.000 1.615) 3.960 2.690 ( 1.706 0.000 -1.316) 2.155 2.691 ( 0.956 0.000 -5.930) 6.006 2.723 ( 1.295 0.000 4.431) 4.616 3.079 ( -3.589 0.000 -7.966) 8.737 3.128 ( -3.146 0.000 -2.585) 4.072 3.170 ( -0.391 0.000 -5.716) 5.729 3.269 ( -5.926 0.000 6.378) 8.706 3.324 ( -2.632 0.000 -2.337) 3.520 3.389 ( -3.111 0.000 3.299) 4.535 3.564 ( 3.164 0.000 -2.371) 3.953 3.570 ( 3.985 0.000 4.688) 6.153 3.582 ( 4.632 0.000 5.839) 7.454 3.617 ( 2.276 0.000 -1.646) 2.809 3.634 ( 6.404 0.000 0.207) 6.407 3.681 ( 5.331 0.000 -1.312) 5.490 3.688 ( 0.692 0.000 -1.397) 1.559 3.787 ( 7.837 0.000 2.155) 8.128 3.909 ( -10.447 0.000 8.412) 13.413 3.992 ( 3.392 0.000 -5.152) 6.168 4.051 ( -0.808 0.000 -1.180) 1.431 4.107 ( -2.363 0.000 2.230) 3.249 4.115 ( 0.236 0.000 -2.051) 2.064 4.175 ( -0.304 0.000 -1.606) 1.634 4.228 ( -0.612 0.000 0.228) 0.653 4.281 ( -0.231 0.000 2.750) 2.760 4.336 ( 1.678 0.000 0.994) 1.950 4.358 ( -3.049 0.000 0.770) 3.145 4.541 ( 3.089 0.000 4.008) 5.060 4.569 ( 1.371 0.000 1.445) 1.992 4.746 ( 0.209 0.000 -11.113) 11.115 4.768 ( -13.344 0.000 0.465) 13.352 4.838 ( -1.781 0.000 -3.631) 4.044 5.016 ( -3.221 0.000 3.044) 4.432 5.074 ( -0.137 0.000 3.920) 3.922 5.075 ( -2.516 0.000 -0.327) 2.537 5.154 ( -5.283 0.000 -1.157) 5.408 5.249 ( 5.239 0.000 3.025) 6.050 5.407 ( 2.085 0.000 0.273) 2.103 5.428 ( 4.183 0.000 0.095) 4.184 5.564 ( 4.622 0.000 -8.814) 9.953 5.751 ( -5.094 0.000 5.562) 7.542 5.887 ( 2.983 0.000 -3.671) 4.730 5.920 ( 0.329 0.000 5.475) 5.484 6.167 ( 2.943 0.000 -6.057) 6.734 6.520 ( 2.127 0.000 5.398) 5.802 6.607 ( 3.054 0.000 0.899) 3.184 6.661 ( 4.463 0.000 -1.500) 4.709 6.677 ( 2.303 0.000 -2.974) 3.762 6.952 ( -7.565 0.000 3.797) 8.464 6.988 ( -5.668 0.000 1.589) 5.886 7.033 ( -8.620 0.000 0.577) 8.640 7.065 ( -6.047 0.000 -0.191) 6.050 7.346 ( 7.920 0.000 6.690) 10.367 7.504 ( 6.720 0.000 -0.004) 6.720 7.644 ( -0.606 0.000 -0.407) 0.730 7.669 ( 1.707 0.000 -1.517) 2.284 8.144 ( 3.893 0.000 8.396) 9.255 8.539 ( 1.213 0.000 -9.641) 9.717 8.754 ( -12.791 0.000 -2.796) 13.093 8.850 ( -7.880 0.000 -7.160) 10.647 9.060 ( 5.087 0.000 3.715) 6.299 9.093 ( 4.574 0.000 2.822) 5.375 9.201 ( 0.202 0.000 -2.154) 2.163 9.245 ( 2.620 0.000 -2.930) 3.930 9.956 ( 0.058 0.000 5.361) 5.361 10.019 ( -0.756 0.000 -0.675) 1.013 10.036 ( 1.290 0.000 -0.737) 1.486 10.134 ( -1.248 0.000 -2.297) 2.615 10.218 ( 1.647 0.000 -6.987) 7.178 10.243 ( 4.139 0.000 -7.148) 8.260 10.511 ( -5.110 0.000 -1.680) 5.379 10.575 ( -3.757 0.000 -3.786) 5.334 11.659 ( 5.611 0.000 -3.225) 6.472 11.675 ( 7.029 0.000 -3.980) 8.078 12.008 ( -1.332 0.000 10.301) 10.387 12.010 ( -1.664 0.000 10.713) 10.842 12.089 ( -1.380 0.000 12.220) 12.297 12.105 ( 0.129 0.000 12.030) 12.031 12.244 ( -5.743 0.000 0.006) 5.743 12.284 ( -6.104 0.000 -0.213) 6.108 12.419 ( -0.663 0.000 -5.673) 5.711 12.476 ( 3.148 0.000 -7.708) 8.326 12.702 ( -6.304 0.000 -4.128) 7.536 12.755 ( -10.120 0.000 -7.858) 12.813 13.007 ( 8.799 0.000 -3.115) 9.334 13.022 ( 8.300 0.000 -0.022) 8.300 13.103 ( 8.677 0.000 -7.067) 11.191 13.159 ( 10.289 0.000 -5.520) 11.676 13.479 ( 0.477 0.000 5.726) 5.746 13.541 ( -1.467 0.000 -0.172) 1.477 13.594 ( -3.005 0.000 -1.863) 3.535 13.711 ( 1.021 0.000 -6.254) 6.336 13.934 ( -0.233 0.000 1.183) 1.206 13.943 ( 0.225 0.000 0.465) 0.517 14.237 ( -6.962 0.000 -1.784) 7.187 14.253 ( -5.593 0.000 -2.395) 6.084 14.973 ( 1.757 0.000 53.728) 53.756 15.077 ( -0.284 0.000 46.297) 46.298 16.730 ( 2.448 0.000 -37.448) 37.528 16.863 ( -0.872 0.000 -41.787) 41.796 20.034 ( 0.794 0.000 -2.063) 2.210 20.041 ( 1.452 0.000 -2.104) 2.556 20.151 ( -1.852 0.000 0.561) 1.936 20.175 ( -0.919 0.000 -0.817) 1.229 20.206 ( 2.697 0.000 -0.856) 2.830 20.225 ( 3.604 0.000 -1.682) 3.977 20.347 ( -0.762 0.000 4.965) 5.023 20.348 ( -0.455 0.000 6.313) 6.330 20.715 ( -1.965 0.000 21.026) 21.118 20.866 ( -3.823 0.000 -4.771) 6.114 20.970 ( 6.936 0.000 -9.351) 11.642 21.655 ( -10.148 0.000 -24.932) 26.918 22.393 ( 2.141 0.000 21.049) 21.158 22.503 ( -0.251 0.000 17.680) 17.682 22.560 ( 5.560 0.000 14.795) 15.805 23.038 ( -6.709 0.000 -2.938) 7.324 23.081 ( 0.664 0.000 -6.755) 6.787 23.105 ( 2.290 0.000 -9.662) 9.929 23.142 ( -0.662 0.000 0.414) 0.781 23.182 ( 1.141 0.000 -8.659) 8.734 23.591 ( 0.482 0.000 4.692) 4.717 23.665 ( -1.246 0.000 1.665) 2.079 23.723 ( -0.246 0.000 -3.760) 3.768 23.813 ( -1.826 0.000 -4.643) 4.989 ======================= Grid point 102 (27/36) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( 6.902 0.000 9.975) 12.130 1.988 ( 10.526 0.000 5.616) 11.930 2.018 ( -7.932 0.000 9.906) 12.691 2.175 ( -8.632 0.000 3.976) 9.504 2.534 ( 0.615 0.000 6.648) 6.677 2.556 ( -1.822 0.000 4.973) 5.296 2.616 ( 6.090 0.000 2.092) 6.439 2.688 ( -1.258 0.000 -0.093) 1.261 2.725 ( 1.975 0.000 -0.295) 1.997 2.743 ( 0.313 0.000 4.151) 4.163 2.777 ( 6.657 0.000 -0.889) 6.716 2.934 ( -9.511 0.000 -2.235) 9.770 3.098 ( 0.492 0.000 -2.460) 2.508 3.154 ( -5.206 0.000 0.905) 5.284 3.201 ( 3.395 0.000 -7.134) 7.900 3.270 ( -3.370 0.000 -5.254) 6.242 3.426 ( 5.900 0.000 6.234) 8.583 3.577 ( -8.161 0.000 5.821) 10.024 3.627 ( 3.485 0.000 -1.840) 3.941 3.659 ( 1.475 0.000 -1.607) 2.181 3.660 ( 3.335 0.000 0.522) 3.376 3.683 ( 0.586 0.000 -0.547) 0.801 3.749 ( 5.855 0.000 4.430) 7.342 3.796 ( 4.041 0.000 -1.361) 4.264 3.817 ( 2.183 0.000 6.070) 6.451 3.871 ( -0.373 0.000 5.568) 5.581 3.953 ( -2.296 0.000 1.503) 2.744 4.011 ( -6.313 0.000 1.179) 6.422 4.116 ( 4.152 0.000 -3.651) 5.529 4.117 ( 0.613 0.000 -3.434) 3.488 4.161 ( -4.044 0.000 -1.297) 4.247 4.204 ( -1.911 0.000 3.351) 3.858 4.281 ( 3.375 0.000 -2.702) 4.323 4.366 ( 3.671 0.000 5.747) 6.819 4.418 ( 5.935 0.000 -2.112) 6.300 4.530 ( -7.526 0.000 -2.704) 7.997 4.530 ( -5.131 0.000 -0.555) 5.161 4.562 ( -3.427 0.000 5.288) 6.301 4.788 ( 4.986 0.000 -7.077) 8.657 4.874 ( 1.120 0.000 -8.944) 9.013 4.934 ( -2.418 0.000 3.617) 4.351 5.005 ( -5.348 0.000 0.320) 5.357 5.025 ( -1.269 0.000 -1.424) 1.907 5.057 ( -4.025 0.000 -1.487) 4.291 5.376 ( 6.978 0.000 4.061) 8.074 5.467 ( 4.060 0.000 0.357) 4.075 5.481 ( -2.172 0.000 2.082) 3.009 5.550 ( -4.076 0.000 -0.878) 4.169 5.725 ( 4.934 0.000 6.667) 8.294 5.861 ( -6.432 0.000 6.966) 9.482 6.028 ( 9.268 0.000 -8.820) 12.794 6.164 ( -4.053 0.000 -7.248) 8.304 6.617 ( 8.345 0.000 3.568) 9.076 6.682 ( 5.184 0.000 2.118) 5.599 6.759 ( 3.639 0.000 0.065) 3.639 6.769 ( 6.698 0.000 -2.129) 7.029 6.807 ( -7.110 0.000 3.861) 8.090 6.827 ( -8.853 0.000 1.259) 8.942 6.888 ( -6.143 0.000 1.178) 6.255 6.922 ( -8.357 0.000 -1.221) 8.446 7.495 ( 7.219 0.000 4.762) 8.648 7.604 ( -3.971 0.000 2.452) 4.667 7.626 ( 5.198 0.000 -0.382) 5.212 7.683 ( -0.802 0.000 -0.780) 1.119 8.268 ( 9.351 0.000 4.405) 10.337 8.492 ( -13.722 0.000 -0.094) 13.722 8.590 ( 4.355 0.000 -10.156) 11.050 8.702 ( -7.248 0.000 -9.879) 12.253 9.163 ( 2.758 0.000 2.539) 3.749 9.169 ( 5.689 0.000 0.960) 5.769 9.197 ( -0.843 0.000 0.172) 0.861 9.250 ( -2.323 0.000 -1.571) 2.804 9.965 ( 0.988 0.000 2.752) 2.924 9.993 ( -1.745 0.000 0.214) 1.758 10.067 ( 1.846 0.000 -1.725) 2.526 10.103 ( -1.882 0.000 -2.362) 3.020 10.279 ( 4.842 0.000 -4.288) 6.467 10.351 ( 6.700 0.000 -5.860) 8.901 10.393 ( -6.697 0.000 -2.197) 7.048 10.478 ( -6.235 0.000 -4.720) 7.820 11.797 ( 8.243 0.000 -0.776) 8.280 11.840 ( 9.303 0.000 -2.854) 9.731 11.941 ( -6.025 0.000 4.636) 7.603 11.971 ( -3.524 0.000 4.171) 5.460 12.070 ( 0.343 0.000 12.397) 12.402 12.112 ( 0.791 0.000 11.108) 11.136 12.143 ( -7.339 0.000 5.686) 9.284 12.148 ( -3.478 0.000 6.662) 7.515 12.444 ( 3.895 0.000 -6.636) 7.694 12.540 ( 3.543 0.000 -9.760) 10.383 12.568 ( -8.844 0.000 -8.673) 12.387 12.610 ( -3.900 0.000 -9.899) 10.640 13.189 ( 9.117 0.000 -1.433) 9.229 13.191 ( 8.258 0.000 0.224) 8.262 13.248 ( 4.224 0.000 0.778) 4.295 13.294 ( 0.603 0.000 -1.012) 1.177 13.468 ( -0.516 0.000 2.052) 2.116 13.520 ( -4.512 0.000 0.037) 4.512 13.540 ( 4.050 0.000 -3.623) 5.435 13.665 ( -6.122 0.000 -5.397) 8.161 13.974 ( 3.600 0.000 -0.796) 3.687 13.985 ( 5.751 0.000 -1.357) 5.909 14.086 ( -7.799 0.000 -1.799) 8.003 14.120 ( -7.751 0.000 -3.071) 8.337 15.016 ( 2.505 0.000 51.583) 51.644 15.058 ( -1.716 0.000 48.673) 48.703 16.786 ( 3.034 0.000 -38.620) 38.739 16.836 ( -2.081 0.000 -40.326) 40.380 20.062 ( 2.060 0.000 -0.150) 2.065 20.085 ( 3.031 0.000 -0.796) 3.134 20.107 ( -2.513 0.000 0.819) 2.643 20.142 ( -2.585 0.000 -0.793) 2.704 20.265 ( 3.172 0.000 0.342) 3.190 20.295 ( 3.099 0.000 0.028) 3.099 20.318 ( -2.268 0.000 2.310) 3.237 20.334 ( -1.141 0.000 4.321) 4.469 20.703 ( 1.535 0.000 13.508) 13.595 20.774 ( -5.220 0.000 2.814) 5.930 21.158 ( 12.408 0.000 -13.598) 18.408 21.416 ( -14.015 0.000 -19.116) 23.703 22.442 ( 2.773 0.000 19.423) 19.620 22.486 ( -1.638 0.000 18.205) 18.278 22.700 ( 8.820 0.000 9.952) 13.298 22.879 ( -9.534 0.000 3.953) 10.321 23.099 ( 1.226 0.000 -3.782) 3.976 23.124 ( -1.220 0.000 -0.959) 1.552 23.155 ( 2.422 0.000 -10.176) 10.460 23.186 ( -0.760 0.000 -10.081) 10.110 23.607 ( 1.217 0.000 2.903) 3.148 23.636 ( -1.682 0.000 1.812) 2.472 23.732 ( 1.339 0.000 -4.317) 4.520 23.770 ( -2.420 0.000 -4.558) 5.161 ======================= Grid point 106 (28/36) ======================= q-point: ( 0.20 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( 4.801 4.801 7.628) 10.213 1.838 ( 5.475 5.475 9.349) 12.139 2.136 ( -3.918 -3.918 8.336) 10.010 2.275 ( -2.610 -2.610 6.083) 7.115 2.469 ( -0.024 -0.024 1.648) 1.648 2.528 ( -0.052 -0.052 7.241) 7.242 2.583 ( -1.885 -1.885 0.237) 2.676 2.660 ( -1.938 -1.938 0.740) 2.839 2.661 ( 1.640 1.640 3.530) 4.224 2.759 ( 4.437 4.437 -0.263) 6.280 2.765 ( 3.120 3.120 2.954) 5.310 2.987 ( -7.062 -7.062 -2.401) 10.271 3.139 ( 1.048 1.048 -8.692) 8.817 3.173 ( -0.128 -0.128 1.464) 1.476 3.301 ( 0.512 0.512 -1.744) 1.889 3.334 ( -0.111 -0.111 0.503) 0.527 3.345 ( -2.091 -2.091 0.017) 2.957 3.529 ( -0.789 -0.789 0.483) 1.216 3.585 ( 1.681 1.681 -0.962) 2.564 3.613 ( 1.674 1.674 -0.078) 2.368 3.648 ( 2.200 2.200 -1.521) 3.462 3.666 ( 5.658 5.658 2.668) 8.435 3.732 ( 4.780 4.780 3.005) 7.397 3.768 ( -7.669 -7.669 8.631) 13.862 3.795 ( 5.387 5.387 -1.691) 7.804 3.815 ( 0.468 0.468 2.501) 2.587 4.035 ( 3.759 3.759 -4.521) 6.979 4.042 ( -1.962 -1.962 -0.634) 2.846 4.104 ( 0.174 0.174 -1.980) 1.996 4.128 ( 1.096 1.096 2.859) 3.252 4.181 ( 1.266 1.266 -1.245) 2.181 4.253 ( -0.444 -0.444 0.796) 1.014 4.296 ( 1.191 1.191 -0.725) 1.834 4.317 ( 1.011 1.011 3.151) 3.460 4.394 ( -0.718 -0.718 0.889) 1.350 4.447 ( -3.687 -3.687 2.949) 5.991 4.567 ( -11.130 -11.130 -4.272) 16.309 4.617 ( 1.499 1.499 3.571) 4.152 4.767 ( 1.307 1.307 -7.200) 7.434 4.941 ( -2.020 -2.020 -0.365) 2.880 4.995 ( -1.338 -1.338 3.655) 4.116 5.016 ( -2.537 -2.537 1.383) 3.845 5.059 ( -1.266 -1.266 -3.413) 3.854 5.125 ( -0.841 -0.841 -1.472) 1.892 5.264 ( 0.910 0.910 2.136) 2.494 5.456 ( 3.259 3.259 0.104) 4.610 5.458 ( 4.841 4.841 2.359) 7.241 5.605 ( 1.968 1.968 -4.363) 5.175 5.646 ( -7.048 -7.048 2.503) 10.277 5.899 ( -1.684 -1.684 7.330) 7.707 5.977 ( 6.112 6.112 -5.356) 10.168 6.195 ( 2.132 2.132 -6.522) 7.185 6.539 ( 2.203 2.203 4.825) 5.744 6.612 ( 1.067 1.067 1.738) 2.302 6.685 ( 1.472 1.472 -2.796) 3.486 6.721 ( 5.264 5.264 -1.292) 7.555 6.850 ( -6.255 -6.255 4.007) 9.711 6.951 ( -7.100 -7.100 0.354) 10.047 6.995 ( -4.376 -4.376 1.027) 6.273 7.072 ( -0.991 -0.991 -0.326) 1.439 7.286 ( -0.947 -0.947 4.985) 5.161 7.534 ( -5.414 -5.414 -0.585) 7.679 7.631 ( 9.076 9.076 1.466) 12.919 7.784 ( 5.572 5.572 -0.042) 7.880 8.178 ( 3.719 3.719 7.160) 8.884 8.542 ( 0.383 0.383 -9.203) 9.219 8.681 ( -7.318 -7.318 -3.076) 10.797 8.794 ( -5.384 -5.384 -7.870) 10.951 9.041 ( -0.507 -0.507 0.804) 1.078 9.088 ( -0.756 -0.756 2.795) 2.992 9.219 ( 3.363 3.363 0.800) 4.823 9.319 ( 4.309 4.309 -3.063) 6.820 9.956 ( 0.076 0.076 4.489) 4.490 10.021 ( -0.638 -0.638 -1.007) 1.352 10.031 ( 0.281 0.281 -0.876) 0.962 10.119 ( -1.355 -1.355 -2.231) 2.941 10.211 ( 0.463 0.463 -6.668) 6.700 10.293 ( 4.160 4.160 -5.889) 8.325 10.461 ( -4.771 -4.771 -1.886) 7.005 10.553 ( -2.428 -2.428 -3.808) 5.128 11.615 ( 0.718 0.718 -3.110) 3.271 11.831 ( 10.295 10.295 -2.876) 14.840 11.945 ( -5.186 -5.186 4.347) 8.526 12.011 ( -0.531 -0.531 11.456) 11.480 12.056 ( -2.166 -2.166 11.133) 11.547 12.123 ( 0.828 0.828 12.773) 12.827 12.170 ( -2.788 -2.788 7.091) 8.113 12.355 ( -2.914 -2.914 -5.453) 6.836 12.370 ( 1.751 1.751 -2.082) 3.235 12.540 ( 3.892 3.892 -8.397) 10.040 12.586 ( -8.222 -8.222 -9.379) 14.938 12.705 ( -4.521 -4.521 -0.162) 6.396 13.095 ( 4.230 4.230 -18.588) 19.527 13.107 ( 8.044 8.044 -0.367) 11.382 13.139 ( 7.071 7.071 3.496) 10.593 13.253 ( 7.695 7.695 -1.574) 10.996 13.463 ( -1.187 -1.187 5.448) 5.700 13.523 ( -2.735 -2.735 -3.120) 4.970 13.573 ( -1.646 -1.646 -0.948) 2.514 13.765 ( 4.076 4.076 -6.026) 8.339 13.874 ( -3.597 -3.597 0.804) 5.150 13.962 ( 0.518 0.518 1.353) 1.539 14.171 ( -5.792 -5.792 -2.418) 8.541 14.211 ( -4.755 -4.755 -1.935) 6.997 14.985 ( 1.235 1.235 52.918) 52.947 15.071 ( -0.622 -0.622 46.715) 46.724 16.753 ( 2.143 2.143 -37.548) 37.670 16.859 ( -0.528 -0.528 -41.172) 41.179 20.040 ( 0.770 0.770 -0.475) 1.188 20.047 ( 0.911 0.911 -0.742) 1.486 20.164 ( 0.109 0.109 1.618) 1.625 20.190 ( 0.523 0.523 -0.563) 0.929 20.217 ( 0.834 0.834 -1.876) 2.216 20.224 ( 1.670 1.670 -1.371) 2.731 20.327 ( -1.027 -1.027 4.760) 4.977 20.358 ( 0.028 0.028 4.037) 4.037 20.705 ( -0.566 -0.566 18.841) 18.858 20.884 ( -0.875 -0.875 -6.713) 6.826 20.969 ( 2.884 2.884 -7.092) 8.182 21.565 ( -8.922 -8.922 -22.443) 25.746 22.409 ( 1.611 1.611 20.050) 20.179 22.499 ( -0.379 -0.379 16.373) 16.382 22.599 ( 3.860 3.860 14.605) 15.592 22.973 ( -5.926 -5.926 0.144) 8.382 23.089 ( 0.796 0.796 -5.850) 5.957 23.125 ( 1.923 1.923 -5.975) 6.565 23.156 ( 0.652 0.652 -2.316) 2.493 23.194 ( 0.958 0.958 -10.380) 10.468 23.590 ( -0.052 -0.052 3.369) 3.370 23.647 ( -1.636 -1.636 0.590) 2.388 23.725 ( 0.284 0.284 -3.133) 3.159 23.798 ( -1.414 -1.414 -4.352) 4.790 ======================= Grid point 107 (29/36) ======================= q-point: ( 0.40 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( 5.513 4.352 8.382) 10.936 2.002 ( 9.575 1.723 6.749) 11.840 2.036 ( -6.061 1.143 8.086) 10.170 2.174 ( -7.842 0.005 5.821) 9.767 2.498 ( 2.183 -4.668 3.057) 5.991 2.528 ( -0.682 -2.170 3.547) 4.213 2.559 ( 0.932 -2.371 2.433) 3.523 2.611 ( -3.090 -4.204 1.944) 5.568 2.728 ( 5.008 -2.410 4.333) 7.047 2.815 ( 1.030 1.671 4.194) 4.631 2.824 ( 1.764 5.216 2.533) 6.061 2.851 ( -6.264 -3.259 0.703) 7.096 3.160 ( 0.917 3.774 -4.775) 6.154 3.176 ( 0.176 2.047 -3.743) 4.269 3.263 ( -0.687 4.861 -4.104) 6.398 3.300 ( -2.894 3.002 -3.179) 5.243 3.386 ( 4.733 -3.416 2.398) 6.311 3.504 ( -5.815 -6.423 3.401) 9.308 3.610 ( 0.755 -1.692 0.806) 2.021 3.627 ( -0.545 -2.138 1.419) 2.624 3.668 ( 3.633 1.465 -1.891) 4.350 3.724 ( 2.921 -2.159 -0.040) 3.632 3.734 ( -0.707 2.731 -0.747) 2.919 3.793 ( -1.570 0.634 2.363) 2.907 3.848 ( 7.464 4.093 3.731) 9.294 3.919 ( 4.427 4.432 0.828) 6.319 4.014 ( -1.087 2.182 -1.486) 2.855 4.049 ( -5.232 4.943 0.509) 7.216 4.119 ( 3.518 1.276 -1.564) 4.056 4.153 ( 1.959 3.636 -0.122) 4.132 4.195 ( -0.508 0.773 -1.838) 2.058 4.229 ( -1.570 2.202 2.387) 3.607 4.278 ( -2.650 0.645 -4.320) 5.109 4.337 ( 0.576 -1.672 4.996) 5.300 4.372 ( -3.912 -7.271 -3.064) 8.807 4.408 ( 0.422 -5.396 2.710) 6.053 4.470 ( 4.857 -3.963 1.369) 6.416 4.605 ( -4.540 -0.430 5.363) 7.039 4.786 ( 1.520 -0.414 -2.739) 3.160 4.851 ( -5.181 -4.995 -1.102) 7.281 4.952 ( -0.033 2.262 0.643) 2.352 4.972 ( -1.695 -0.837 0.707) 2.019 5.061 ( 0.008 2.630 -4.536) 5.243 5.094 ( -2.650 3.887 -4.513) 6.519 5.332 ( 6.215 -3.759 1.348) 7.387 5.463 ( -6.756 -2.469 1.476) 7.343 5.522 ( 3.789 4.374 0.889) 5.854 5.583 ( -1.612 2.451 -0.406) 2.961 5.664 ( 7.841 -3.344 5.692) 10.250 5.822 ( -6.796 -3.311 7.742) 10.821 6.108 ( 6.916 6.233 -8.326) 12.490 6.202 ( -2.320 3.175 -7.698) 8.645 6.618 ( 6.174 0.219 3.263) 6.986 6.658 ( 3.902 -1.891 3.240) 5.412 6.737 ( -5.150 -4.242 3.852) 7.704 6.745 ( 4.245 -0.350 -1.385) 4.479 6.789 ( -7.827 -2.770 1.151) 8.382 6.845 ( 4.790 3.358 -0.954) 5.927 6.873 ( -5.664 -0.709 0.050) 5.708 6.984 ( -6.804 4.395 -0.077) 8.100 7.344 ( 5.055 -9.335 2.449) 10.894 7.440 ( -4.861 -9.514 0.622) 10.702 7.785 ( 6.212 10.063 1.948) 11.986 7.844 ( 0.215 9.049 1.416) 9.162 8.291 ( 8.198 2.398 3.701) 9.309 8.475 ( -10.090 -1.802 -0.679) 10.272 8.595 ( 2.461 0.503 -9.438) 9.766 8.682 ( -5.822 -2.064 -9.555) 11.378 9.049 ( 0.941 -6.731 0.600) 6.823 9.069 ( -1.117 -5.638 1.939) 6.065 9.304 ( 4.543 6.285 0.093) 7.755 9.358 ( -0.587 6.266 -1.780) 6.540 9.964 ( 0.923 0.001 2.096) 2.290 9.992 ( -1.823 -0.093 -0.328) 1.855 10.054 ( 1.674 -1.228 -1.433) 2.522 10.088 ( -1.822 -1.490 -2.006) 3.092 10.251 ( 3.870 -1.745 -4.772) 6.387 10.351 ( -6.114 -3.603 -2.776) 7.620 10.387 ( 5.304 2.651 -4.576) 7.490 10.484 ( -4.626 0.163 -3.997) 6.116 11.682 ( 5.788 -4.037 -1.773) 7.276 11.812 ( -7.251 -6.662 0.303) 9.852 11.999 ( 0.587 0.939 9.438) 9.503 12.009 ( -0.182 0.731 8.057) 8.092 12.069 ( 9.129 6.768 3.553) 11.906 12.136 ( 0.754 1.774 12.552) 12.699 12.140 ( -0.506 0.802 10.776) 10.817 12.268 ( -7.789 7.911 -1.745) 11.239 12.369 ( 1.197 -3.592 -5.957) 7.059 12.450 ( -6.349 -7.516 -9.091) 13.396 12.598 ( 2.531 2.993 -8.247) 9.131 12.641 ( -2.131 -0.803 -4.943) 5.442 13.208 ( 7.495 2.033 -10.757) 13.267 13.265 ( 7.079 5.891 -0.148) 9.210 13.280 ( 5.211 3.471 1.818) 6.519 13.358 ( -0.650 5.827 -0.125) 5.864 13.422 ( -1.697 -1.927 -0.485) 2.613 13.457 ( -3.747 -4.638 -2.803) 6.588 13.573 ( 4.127 0.712 -1.488) 4.444 13.711 ( -7.813 2.738 -1.990) 8.515 13.929 ( 7.002 -3.126 -2.496) 8.064 13.981 ( 2.185 -1.002 0.658) 2.493 14.053 ( -5.718 -3.020 -1.385) 6.613 14.089 ( -7.329 -3.199 -2.669) 8.430 15.016 ( 1.892 0.090 50.816) 50.851 15.051 ( -1.554 -0.729 48.347) 48.378 16.800 ( 2.529 1.347 -38.242) 38.350 16.840 ( -1.551 0.336 -39.693) 39.725 20.063 ( 1.449 0.540 1.626) 2.244 20.073 ( 1.056 -0.018 1.840) 2.121 20.148 ( -0.391 2.763 0.437) 2.824 20.173 ( -2.173 2.474 -0.385) 3.315 20.244 ( 2.240 -1.811 0.828) 2.998 20.269 ( 0.611 -2.450 2.066) 3.263 20.318 ( 0.769 0.423 0.583) 1.054 20.346 ( -1.315 0.464 1.728) 2.220 20.721 ( 2.764 2.035 10.310) 10.866 20.806 ( -5.474 3.201 -0.361) 6.351 21.117 ( 11.050 -3.810 -11.256) 16.227 21.350 ( -12.719 -6.547 -17.152) 22.335 22.447 ( 2.212 0.493 17.950) 18.092 22.483 ( -1.403 -0.303 16.354) 16.417 22.700 ( 6.610 0.266 11.477) 13.247 22.839 ( -7.674 -3.519 6.038) 10.379 23.112 ( 1.493 1.237 -2.240) 2.963 23.137 ( -0.809 1.106 0.659) 1.521 23.181 ( 1.819 2.205 -10.779) 11.152 23.203 ( -0.295 1.487 -11.103) 11.206 23.594 ( 0.590 -1.244 0.808) 1.596 23.615 ( -1.528 -1.868 -0.115) 2.416 23.738 ( 1.084 0.461 -3.069) 3.287 23.766 ( -1.791 -0.391 -3.665) 4.098 ======================= Grid point 112 (30/36) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( 2.566 2.566 5.035) 6.207 2.033 ( -1.467 -1.467 5.255) 5.649 2.075 ( 5.682 5.682 8.896) 11.988 2.163 ( -2.377 -2.377 8.392) 9.040 2.430 ( -0.749 -0.749 3.401) 3.563 2.470 ( -3.663 -3.663 3.239) 6.110 2.537 ( -0.008 -0.008 -0.353) 0.354 2.555 ( -1.809 -1.809 -3.186) 4.086 2.699 ( 0.035 0.035 13.864) 13.864 2.737 ( -3.873 -3.873 11.047) 12.330 2.897 ( 2.146 2.146 2.443) 3.896 2.899 ( 2.096 2.096 3.336) 4.463 3.211 ( 1.949 1.949 -6.117) 6.709 3.219 ( 1.381 1.381 -4.908) 5.282 3.331 ( 0.374 0.374 -0.766) 0.931 3.337 ( 1.706 1.706 -2.824) 3.714 3.355 ( 0.478 0.478 -3.551) 3.615 3.384 ( -4.758 -4.758 0.672) 6.762 3.575 ( -0.828 -0.828 3.537) 3.726 3.589 ( -1.553 -1.553 1.528) 2.676 3.720 ( 1.975 1.975 -0.923) 2.942 3.726 ( 3.065 3.065 -1.896) 4.732 3.750 ( -0.826 -0.826 0.499) 1.270 3.782 ( -1.874 -1.874 -1.420) 3.007 3.965 ( 6.910 6.910 -1.386) 9.870 3.994 ( 3.303 3.303 -3.813) 6.030 4.057 ( 0.939 0.939 -1.206) 1.793 4.074 ( -2.845 -2.845 -5.851) 7.101 4.162 ( 2.116 2.116 2.145) 3.683 4.185 ( -0.763 -0.763 -0.940) 1.431 4.232 ( -0.742 -0.742 -0.948) 1.415 4.243 ( -1.796 -1.796 -2.903) 3.858 4.254 ( 2.238 2.238 0.092) 3.167 4.286 ( -2.816 -2.816 1.235) 4.170 4.309 ( 0.787 0.787 4.135) 4.282 4.379 ( 0.043 0.043 -2.052) 2.053 4.419 ( 2.074 2.074 7.470) 8.025 4.544 ( -6.025 -6.025 5.423) 10.100 4.765 ( -1.481 -1.481 4.450) 4.918 4.773 ( -1.471 -1.471 8.733) 8.977 4.960 ( -0.376 -0.376 1.303) 1.408 4.962 ( -0.528 -0.528 0.941) 1.201 5.131 ( 3.879 3.879 -7.453) 9.254 5.178 ( 2.082 2.082 -8.218) 8.729 5.269 ( -0.045 -0.045 -0.710) 0.713 5.365 ( -6.790 -6.790 -0.853) 9.641 5.595 ( 2.567 2.567 -0.001) 3.630 5.617 ( 0.447 0.447 -0.264) 0.685 5.673 ( 3.749 3.749 7.801) 9.432 5.753 ( -3.963 -3.963 8.442) 10.133 6.213 ( 4.129 4.129 -9.212) 10.907 6.247 ( 0.685 0.685 -8.873) 8.926 6.635 ( 1.743 1.743 2.563) 3.556 6.636 ( 0.240 0.240 4.269) 4.283 6.666 ( -2.871 -2.871 4.595) 6.131 6.695 ( -4.181 -4.181 2.004) 6.243 6.775 ( 1.739 1.739 -1.440) 2.850 6.824 ( -3.036 -3.036 -0.407) 4.313 6.950 ( 5.949 5.949 -0.735) 8.446 7.036 ( -0.967 -0.967 -0.966) 1.675 7.220 ( -1.645 -1.645 1.774) 2.926 7.284 ( -6.565 -6.565 0.569) 9.302 7.941 ( 5.515 5.515 2.808) 8.290 7.967 ( 3.035 3.035 2.581) 5.009 8.353 ( 3.871 3.871 1.761) 5.751 8.425 ( -3.428 -3.428 -0.374) 4.863 8.606 ( 0.761 0.761 -9.130) 9.194 8.635 ( -2.357 -2.357 -9.313) 9.891 8.961 ( -1.876 -1.876 1.343) 2.974 8.979 ( -3.353 -3.353 1.697) 5.036 9.409 ( 4.202 4.202 -1.612) 6.158 9.438 ( 1.534 1.534 -2.388) 3.226 9.969 ( 0.640 0.640 0.203) 0.927 9.986 ( -0.745 -0.745 -1.331) 1.698 10.036 ( -0.092 -0.092 -0.260) 0.291 10.055 ( -1.746 -1.746 -0.866) 2.617 10.237 ( 0.603 0.603 -4.383) 4.465 10.278 ( -3.492 -3.492 -3.551) 6.083 10.437 ( 2.432 2.432 -3.491) 4.900 10.474 ( -1.322 -1.322 -3.376) 3.859 11.660 ( 1.307 1.307 -1.345) 2.286 11.713 ( -3.943 -3.943 -0.774) 5.629 11.974 ( -1.179 -1.179 10.111) 10.248 11.979 ( -1.510 -1.510 9.422) 9.661 12.143 ( 0.619 0.619 14.471) 14.498 12.147 ( 0.169 0.169 14.154) 14.156 12.286 ( -0.520 -0.520 -6.417) 6.459 12.301 ( 11.254 11.254 -1.343) 15.972 12.323 ( -4.193 -4.193 -7.698) 9.717 12.435 ( 1.166 1.166 -1.812) 2.450 12.587 ( -1.743 -1.743 -0.561) 2.528 12.617 ( -1.485 -1.485 -4.957) 5.384 13.247 ( 2.714 2.714 -19.954) 20.320 13.318 ( -3.565 -3.565 -14.060) 14.937 13.357 ( 3.562 3.562 4.258) 6.596 13.403 ( -1.132 -1.132 4.256) 4.547 13.426 ( 6.384 6.384 -2.401) 9.342 13.516 ( 5.079 5.079 2.132) 7.493 13.549 ( -0.156 -0.156 -2.863) 2.872 13.685 ( -6.164 -6.164 0.510) 8.732 13.920 ( 2.848 2.848 -3.248) 5.175 13.963 ( -0.496 -0.496 1.430) 1.593 13.993 ( -2.647 -2.647 0.699) 3.808 14.011 ( -4.412 -4.412 -2.385) 6.680 15.021 ( 0.475 0.475 49.264) 49.268 15.035 ( -0.863 -0.863 48.255) 48.270 16.827 ( 1.275 1.275 -37.878) 37.920 16.842 ( -0.249 -0.249 -38.473) 38.474 20.084 ( 1.175 1.175 4.320) 4.628 20.086 ( 0.941 0.941 4.653) 4.839 20.186 ( 0.774 0.774 3.316) 3.492 20.208 ( -1.082 -1.082 2.861) 3.245 20.209 ( 0.340 0.340 -0.082) 0.488 20.227 ( -1.186 -1.186 0.994) 1.949 20.330 ( 0.858 0.858 -1.513) 1.940 20.345 ( -0.515 -0.515 -0.736) 1.036 20.785 ( 4.600 4.600 1.432) 6.661 20.854 ( -0.507 -0.507 -5.763) 5.808 21.072 ( 1.797 1.797 -6.525) 7.002 21.194 ( -8.904 -8.904 -11.768) 17.235 22.460 ( 0.789 0.789 14.959) 15.001 22.474 ( -0.653 -0.653 13.977) 14.007 22.719 ( 1.839 1.839 12.935) 13.193 22.770 ( -3.412 -3.412 10.460) 11.519 23.139 ( 1.296 1.296 0.742) 1.977 23.151 ( 0.141 0.141 2.124) 2.134 23.219 ( 1.387 1.387 -11.637) 11.801 23.226 ( 0.604 0.604 -11.807) 11.837 23.573 ( -0.601 -0.601 -2.598) 2.734 23.580 ( -1.382 -1.382 -2.620) 3.268 23.747 ( 0.510 0.510 -2.028) 2.153 23.757 ( -0.536 -0.536 -2.315) 2.436 ======================= Grid point 125 (31/36) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 0.000 0.000 0.000) 0.000 1.811 ( 0.000 0.000 0.000) 0.000 2.376 ( 0.000 0.000 0.000) 0.000 2.376 ( 0.000 0.000 0.000) 0.000 2.516 ( 0.000 0.000 -9.095) 9.095 2.516 ( 0.000 0.000 9.095) 9.095 2.643 ( -0.000 -0.000 -2.936) 2.936 2.643 ( -0.000 0.000 2.936) 2.936 2.649 ( -0.000 0.000 -0.000) 0.000 2.649 ( 0.000 0.000 -0.000) 0.000 2.860 ( 0.000 0.000 -11.595) 11.595 2.860 ( -0.000 0.000 11.595) 11.595 3.145 ( 0.000 -0.000 0.000) 0.000 3.145 ( 0.000 0.000 0.000) 0.000 3.406 ( 0.000 0.000 0.000) 0.000 3.406 ( 0.000 0.000 0.000) 0.000 3.409 ( -0.000 0.000 -3.786) 3.786 3.409 ( 0.000 0.000 3.786) 3.786 3.596 ( -0.000 0.000 0.000) 0.000 3.596 ( 0.000 0.000 0.000) 0.000 3.609 ( 0.000 0.000 -3.464) 3.464 3.609 ( 0.000 0.000 3.464) 3.464 3.627 ( 0.000 -0.000 0.000) 0.000 3.627 ( 0.000 0.000 0.000) 0.000 3.768 ( 0.000 0.000 -9.747) 9.747 3.768 ( 0.000 0.000 9.747) 9.747 4.081 ( 0.000 0.000 -0.000) 0.000 4.081 ( 0.000 0.000 -0.000) 0.000 4.115 ( -0.000 0.000 0.000) 0.000 4.115 ( 0.000 0.000 0.000) 0.000 4.290 ( -0.000 0.000 -6.300) 6.300 4.290 ( 0.000 0.000 6.301) 6.301 4.372 ( -0.000 -0.000 0.000) 0.000 4.372 ( -0.000 -0.000 0.000) 0.000 4.395 ( 0.000 -0.000 -19.416) 19.416 4.395 ( 0.000 0.000 19.416) 19.416 4.543 ( 0.000 0.000 -0.741) 0.741 4.543 ( -0.000 -0.000 0.741) 0.741 4.983 ( 0.000 0.000 0.000) 0.000 4.983 ( 0.000 -0.000 0.000) 0.000 5.091 ( -0.000 -0.000 -1.134) 1.134 5.091 ( 0.000 0.000 1.134) 1.134 5.169 ( -0.000 0.000 -12.992) 12.992 5.169 ( -0.000 0.000 12.992) 12.992 5.202 ( -0.000 -0.000 0.000) 0.000 5.202 ( -0.000 0.000 0.000) 0.000 5.383 ( 0.000 0.000 0.000) 0.000 5.383 ( -0.000 0.000 0.000) 0.000 5.904 ( -0.000 0.000 0.000) 0.000 5.904 ( 0.000 0.000 0.000) 0.000 5.985 ( -0.000 -0.000 -7.667) 7.667 5.985 ( -0.000 -0.000 7.667) 7.667 6.585 ( -0.000 -0.000 -1.062) 1.062 6.585 ( -0.000 -0.000 1.062) 1.062 6.596 ( -0.000 0.000 -3.910) 3.910 6.596 ( 0.000 0.000 3.910) 3.910 7.069 ( 0.000 0.000 0.000) 0.000 7.069 ( -0.000 -0.000 0.000) 0.000 7.130 ( -0.000 0.000 -0.117) 0.117 7.130 ( 0.000 0.000 0.117) 0.117 7.382 ( -0.000 -0.000 -4.913) 4.913 7.382 ( 0.000 0.000 4.913) 4.913 7.628 ( -0.000 -0.000 0.000) 0.000 7.628 ( 0.000 0.000 0.000) 0.000 8.324 ( 0.000 0.000 -11.672) 11.672 8.324 ( -0.000 -0.000 11.672) 11.672 8.881 ( 0.000 -0.000 -1.612) 1.612 8.881 ( 0.000 -0.000 1.612) 1.612 9.081 ( 0.000 0.000 0.000) 0.000 9.081 ( 0.000 0.000 0.000) 0.000 9.135 ( 0.000 0.000 0.000) 0.000 9.135 ( 0.000 0.000 0.000) 0.000 10.041 ( -0.000 0.000 -0.000) 0.000 10.041 ( 0.000 0.000 -0.000) 0.000 10.073 ( 0.000 0.000 -5.289) 5.289 10.073 ( 0.000 0.000 5.289) 5.289 10.104 ( -0.000 0.000 0.000) 0.000 10.104 ( -0.000 0.000 0.000) 0.000 10.562 ( -0.000 0.000 -1.532) 1.532 10.562 ( 0.000 0.000 1.532) 1.532 11.563 ( 0.000 0.000 0.000) 0.000 11.563 ( 0.000 0.000 0.000) 0.000 12.168 ( 0.000 0.000 0.000) 0.000 12.168 ( -0.000 0.000 0.000) 0.000 12.277 ( 0.000 0.000 0.000) 0.000 12.277 ( -0.000 -0.000 0.000) 0.000 12.306 ( 0.000 0.000 -1.238) 1.238 12.306 ( 0.000 0.000 1.238) 1.238 12.340 ( 0.000 0.000 0.000) 0.000 12.340 ( 0.000 0.000 0.000) 0.000 12.753 ( -0.000 0.000 0.000) 0.000 12.753 ( -0.000 0.000 0.000) 0.000 12.895 ( 0.000 -0.000 -2.237) 2.237 12.895 ( 0.000 0.000 2.237) 2.237 12.927 ( 0.000 0.000 0.000) 0.000 12.927 ( 0.000 -0.000 0.000) 0.000 13.582 ( 0.000 0.000 -2.002) 2.002 13.582 ( 0.000 0.000 2.002) 2.002 13.588 ( 0.000 -0.000 -5.826) 5.826 13.588 ( 0.000 -0.000 5.826) 5.826 13.956 ( 0.000 0.000 0.000) 0.000 13.956 ( -0.000 0.000 0.000) 0.000 14.292 ( -0.000 -0.000 0.000) 0.000 14.292 ( 0.000 0.000 0.000) 0.000 15.933 ( -0.000 0.000 -42.953) 42.953 15.933 ( -0.000 0.000 42.953) 42.953 15.976 ( 0.000 0.000 -50.577) 50.577 15.976 ( -0.000 0.000 50.577) 50.577 19.994 ( -0.000 0.000 0.000) 0.000 19.994 ( -0.000 -0.000 0.000) 0.000 20.170 ( -0.000 0.000 -0.108) 0.108 20.170 ( 0.000 0.000 0.108) 0.108 20.174 ( 0.000 0.000 -0.615) 0.615 20.174 ( 0.000 0.000 0.615) 0.615 20.433 ( -0.000 0.000 0.000) 0.000 20.433 ( 0.000 0.000 0.000) 0.000 20.813 ( -0.000 0.000 0.000) 0.000 20.813 ( -0.000 0.000 0.000) 0.000 21.225 ( 0.000 0.000 -26.907) 26.907 21.225 ( 0.000 0.000 26.907) 26.907 22.728 ( 0.000 0.000 0.000) 0.000 22.728 ( -0.000 0.000 0.000) 0.000 22.779 ( 0.000 0.000 -20.230) 20.230 22.779 ( 0.000 0.000 20.230) 20.230 22.936 ( -0.000 -0.000 -0.000) 0.000 22.936 ( 0.000 0.000 -0.000) 0.000 23.161 ( 0.000 0.000 0.000) 0.000 23.161 ( -0.000 -0.000 0.000) 0.000 23.672 ( 0.000 0.000 -3.031) 3.031 23.672 ( -0.000 0.000 3.031) 3.031 23.738 ( 0.000 0.000 -4.600) 4.600 23.738 ( -0.000 -0.000 4.600) 4.600 ======================= Grid point 127 (32/36) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( 5.721 0.000 -1.063) 5.819 1.869 ( 5.721 0.000 1.063) 5.819 2.303 ( -6.314 0.000 -3.033) 7.005 2.303 ( -6.314 0.000 3.033) 7.005 2.572 ( 4.531 0.000 -3.853) 5.948 2.572 ( 4.531 0.000 3.853) 5.948 2.645 ( 0.230 0.000 -3.602) 3.609 2.645 ( 0.230 0.000 3.602) 3.609 2.665 ( 1.597 0.000 -0.946) 1.856 2.665 ( 1.597 0.000 0.946) 1.856 2.878 ( 1.235 0.000 -10.901) 10.971 2.878 ( 1.235 0.000 10.901) 10.971 3.109 ( -3.351 0.000 -0.315) 3.366 3.109 ( -3.351 0.000 0.315) 3.366 3.295 ( -5.402 0.000 -0.008) 5.402 3.295 ( -5.402 0.000 0.008) 5.402 3.491 ( 2.580 0.000 -4.881) 5.521 3.491 ( 2.580 0.000 4.881) 5.521 3.609 ( 2.063 0.000 -0.079) 2.064 3.609 ( 2.063 0.000 0.079) 2.064 3.633 ( 2.608 0.000 -0.153) 2.612 3.633 ( 2.608 0.000 0.153) 2.612 3.659 ( 4.524 0.000 -0.005) 4.524 3.659 ( 4.524 0.000 0.005) 4.524 3.875 ( 7.689 0.000 -5.714) 9.580 3.875 ( 7.689 0.000 5.714) 9.580 4.034 ( -6.827 0.000 -2.618) 7.312 4.034 ( -6.827 0.000 2.618) 7.312 4.083 ( -0.438 0.000 -0.096) 0.449 4.083 ( -0.438 0.000 0.096) 0.449 4.268 ( -1.546 0.000 -2.473) 2.916 4.268 ( -1.546 0.000 2.473) 2.916 4.338 ( -2.758 0.000 -2.151) 3.498 4.338 ( -2.758 0.000 2.151) 3.498 4.443 ( 4.220 0.000 -15.003) 15.585 4.443 ( 4.220 0.000 15.003) 15.585 4.588 ( 2.826 0.000 -0.134) 2.829 4.588 ( 2.826 0.000 0.134) 2.829 4.789 ( -11.197 0.000 -0.400) 11.204 4.789 ( -11.197 0.000 0.400) 11.204 5.058 ( -3.342 0.000 -1.513) 3.668 5.058 ( -3.342 0.000 1.513) 3.668 5.129 ( -4.941 0.000 -1.344) 5.121 5.129 ( -4.941 0.000 1.344) 5.121 5.363 ( 6.527 0.000 -6.370) 9.120 5.363 ( 6.527 0.000 6.370) 9.120 5.431 ( 7.656 0.000 -1.257) 7.759 5.431 ( 7.656 0.000 1.257) 7.759 5.831 ( -3.660 0.000 -1.512) 3.961 5.831 ( -3.660 0.000 1.512) 3.961 6.041 ( 2.104 0.000 -6.844) 7.160 6.041 ( 2.104 0.000 6.844) 7.160 6.604 ( 1.559 0.000 -3.237) 3.593 6.604 ( 1.559 0.000 3.237) 3.593 6.636 ( 4.883 0.000 -0.345) 4.895 6.636 ( 4.883 0.000 0.345) 4.895 6.996 ( -6.483 0.000 -0.217) 6.487 6.996 ( -6.483 0.000 0.217) 6.487 7.051 ( -7.287 0.000 -0.557) 7.309 7.051 ( -7.287 0.000 0.557) 7.309 7.458 ( 6.540 0.000 -2.696) 7.074 7.458 ( 6.540 0.000 2.696) 7.074 7.648 ( 1.460 0.000 -0.097) 1.463 7.648 ( 1.460 0.000 0.097) 1.463 8.338 ( 1.697 0.000 -10.975) 11.105 8.338 ( 1.697 0.000 10.975) 11.105 8.747 ( -10.642 0.000 -2.405) 10.910 8.747 ( -10.642 0.000 2.405) 10.910 9.133 ( 3.081 0.000 -1.997) 3.671 9.133 ( 3.081 0.000 1.997) 3.671 9.175 ( 3.271 0.000 -3.127) 4.525 9.175 ( 3.271 0.000 3.127) 4.525 10.032 ( -0.761 0.000 -1.041) 1.290 10.032 ( -0.761 0.000 1.041) 1.290 10.061 ( -1.176 0.000 -5.011) 5.147 10.061 ( -1.176 0.000 5.011) 5.147 10.150 ( 4.613 0.000 -0.739) 4.672 10.150 ( 4.613 0.000 0.739) 4.672 10.516 ( -4.585 0.000 -1.855) 4.946 10.516 ( -4.585 0.000 1.855) 4.946 11.631 ( 6.767 0.000 -0.044) 6.767 11.631 ( 6.767 0.000 0.044) 6.767 12.117 ( -5.208 0.000 -0.011) 5.208 12.117 ( -5.208 0.000 0.011) 5.208 12.267 ( -0.375 0.000 -2.608) 2.635 12.267 ( -0.375 0.000 2.608) 2.635 12.308 ( -0.110 0.000 -1.994) 1.997 12.308 ( -0.110 0.000 1.994) 1.997 12.336 ( -0.115 0.000 -3.336) 3.338 12.336 ( -0.115 0.000 3.336) 3.338 12.594 ( -11.021 0.000 -0.437) 11.030 12.594 ( -11.021 0.000 0.437) 11.030 12.977 ( 9.262 0.000 -0.051) 9.262 12.977 ( 9.262 0.000 0.051) 9.262 13.107 ( 11.481 0.000 -1.688) 11.604 13.107 ( 11.481 0.000 1.688) 11.604 13.551 ( -3.202 0.000 -0.314) 3.217 13.551 ( -3.202 0.000 0.314) 3.217 13.601 ( 0.709 0.000 -4.430) 4.486 13.601 ( 0.709 0.000 4.430) 4.486 13.949 ( -0.344 0.000 -0.030) 0.346 13.949 ( -0.344 0.000 0.030) 0.346 14.224 ( -6.569 0.000 -0.209) 6.572 14.224 ( -6.569 0.000 0.209) 6.572 15.948 ( 1.356 0.000 -43.556) 43.577 15.948 ( 1.356 0.000 43.556) 43.577 15.979 ( 0.335 0.000 -49.846) 49.848 15.979 ( 0.335 0.000 49.846) 49.848 20.016 ( 2.136 0.000 -0.225) 2.148 20.016 ( 2.136 0.000 0.225) 2.148 20.160 ( -1.262 0.000 -0.557) 1.380 20.160 ( -1.262 0.000 0.557) 1.380 20.203 ( 3.138 0.000 -0.433) 3.168 20.203 ( 3.138 0.000 0.433) 3.168 20.414 ( -2.012 0.000 -0.422) 2.056 20.414 ( -2.012 0.000 0.422) 2.056 20.834 ( 2.368 0.000 -3.155) 3.945 20.834 ( 2.368 0.000 3.155) 3.945 21.168 ( -5.614 0.000 -24.853) 25.479 21.168 ( -5.614 0.000 24.853) 25.479 22.738 ( 0.996 0.000 -1.977) 2.214 22.738 ( 0.996 0.000 1.977) 2.214 22.783 ( 0.239 0.000 -18.037) 18.039 22.783 ( 0.239 0.000 18.037) 18.039 22.962 ( 2.582 0.000 -0.050) 2.582 22.962 ( 2.582 0.000 0.050) 2.582 23.146 ( -1.674 0.000 -0.109) 1.677 23.146 ( -1.674 0.000 0.109) 1.677 23.665 ( -0.499 0.000 -2.576) 2.624 23.665 ( -0.499 0.000 2.576) 2.624 23.723 ( -1.463 0.000 -4.247) 4.492 23.723 ( -1.463 0.000 4.247) 4.492 ======================= Grid point 129 (33/36) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( 8.208 0.000 -3.160) 8.796 2.006 ( 8.208 0.000 3.160) 8.796 2.164 ( -8.094 0.000 -4.338) 9.183 2.164 ( -8.094 0.000 4.338) 9.183 2.640 ( 1.623 0.000 -0.618) 1.737 2.640 ( 1.623 0.000 0.618) 1.737 2.649 ( 0.106 0.000 -4.141) 4.142 2.649 ( 0.106 0.000 4.141) 4.142 2.728 ( 5.710 0.000 -1.442) 5.889 2.728 ( 5.710 0.000 1.442) 5.889 2.847 ( -5.292 0.000 -5.888) 7.917 2.847 ( -5.292 0.000 5.888) 7.917 3.094 ( 3.032 0.000 -2.185) 3.738 3.094 ( 3.032 0.000 2.185) 3.738 3.188 ( -5.850 0.000 -2.534) 6.375 3.188 ( -5.850 0.000 2.534) 6.375 3.561 ( 4.844 0.000 -5.002) 6.963 3.561 ( 4.844 0.000 5.002) 6.963 3.628 ( -0.995 0.000 -0.636) 1.180 3.628 ( -0.995 0.000 0.636) 1.180 3.705 ( 3.514 0.000 -2.876) 4.541 3.705 ( 3.514 0.000 2.876) 4.541 3.738 ( 1.389 0.000 -4.336) 4.553 3.738 ( 1.389 0.000 4.336) 4.553 3.941 ( -0.303 0.000 -3.907) 3.919 3.941 ( -0.303 0.000 3.907) 3.919 3.981 ( 0.842 0.000 -5.305) 5.371 3.981 ( 0.842 0.000 5.305) 5.371 4.064 ( 1.451 0.000 -1.431) 2.037 4.064 ( 1.451 0.000 1.431) 2.037 4.176 ( -7.552 0.000 -2.722) 8.027 4.176 ( -7.552 0.000 2.722) 8.027 4.358 ( 5.223 0.000 -4.144) 6.667 4.358 ( 5.223 0.000 4.144) 6.667 4.500 ( -8.416 0.000 -2.419) 8.756 4.500 ( -8.416 0.000 2.419) 8.757 4.579 ( 8.198 0.000 -10.789) 13.550 4.579 ( 8.198 0.000 10.789) 13.550 4.704 ( -2.449 0.000 -8.722) 9.059 4.704 ( -2.449 0.000 8.722) 9.059 4.989 ( -1.980 0.000 -2.099) 2.885 4.989 ( -1.980 0.000 2.099) 2.885 5.026 ( -4.716 0.000 -1.428) 4.928 5.026 ( -4.716 0.000 1.428) 4.928 5.447 ( 4.465 0.000 -1.705) 4.779 5.447 ( 4.465 0.000 1.705) 4.779 5.520 ( -1.490 0.000 -1.536) 2.140 5.520 ( -1.490 0.000 1.536) 2.140 5.864 ( 7.473 0.000 -6.542) 9.932 5.864 ( 7.473 0.000 6.542) 9.932 6.009 ( -5.598 0.000 -7.872) 9.660 6.009 ( -5.598 0.000 7.872) 9.660 6.680 ( 6.634 0.000 -2.322) 7.028 6.680 ( 6.634 0.000 2.322) 7.028 6.752 ( 6.437 0.000 -0.105) 6.438 6.752 ( 6.437 0.000 0.105) 6.438 6.847 ( -8.435 0.000 -0.000) 8.435 6.847 ( -8.435 0.000 0.000) 8.435 6.901 ( -7.704 0.000 -0.110) 7.705 6.901 ( -7.704 0.000 0.110) 7.705 7.582 ( 5.679 0.000 -1.709) 5.931 7.582 ( 5.679 0.000 1.709) 5.931 7.653 ( -1.556 0.000 -0.672) 1.695 7.653 ( -1.556 0.000 0.672) 1.695 8.401 ( 5.338 0.000 -9.000) 10.464 8.401 ( 5.338 0.000 9.000) 10.464 8.546 ( -9.697 0.000 -5.764) 11.280 8.546 ( -9.697 0.000 5.764) 11.280 9.187 ( 2.420 0.000 -0.167) 2.426 9.187 ( 2.420 0.000 0.167) 2.426 9.211 ( 0.232 0.000 -1.059) 1.084 9.211 ( 0.232 0.000 1.059) 1.084 10.023 ( 0.023 0.000 -2.575) 2.575 10.023 ( 0.023 0.000 2.575) 2.575 10.036 ( -1.228 0.000 -4.083) 4.264 10.036 ( -1.228 0.000 4.083) 4.264 10.265 ( 7.087 0.000 -1.870) 7.330 10.265 ( 7.087 0.000 1.870) 7.330 10.402 ( -7.022 0.000 -2.244) 7.372 10.402 ( -7.022 0.000 2.244) 7.372 11.798 ( 10.074 0.000 -0.196) 10.075 11.798 ( 10.074 0.000 0.196) 10.075 11.983 ( -8.763 0.000 -0.151) 8.764 11.983 ( -8.763 0.000 0.151) 8.764 12.271 ( 1.017 0.000 -5.697) 5.787 12.271 ( 1.017 0.000 5.697) 5.787 12.298 ( -1.127 0.000 -0.774) 1.367 12.298 ( -1.127 0.000 0.774) 1.367 12.347 ( 1.529 0.000 -6.907) 7.074 12.347 ( 1.529 0.000 6.907) 7.074 12.417 ( -6.676 0.000 -0.905) 6.737 12.417 ( -6.676 0.000 0.905) 6.737 13.176 ( 10.128 0.000 -0.047) 10.128 13.176 ( 10.128 0.000 0.047) 10.128 13.276 ( 3.050 0.000 -0.786) 3.150 13.276 ( 3.050 0.000 0.786) 3.150 13.495 ( -0.018 0.000 -0.448) 0.449 13.495 ( -0.018 0.000 0.448) 0.449 13.573 ( -4.342 0.000 -3.161) 5.371 13.573 ( -4.342 0.000 3.161) 5.371 13.972 ( 3.393 0.000 -0.044) 3.393 13.972 ( 3.393 0.000 0.044) 3.393 14.080 ( -7.499 0.000 -0.939) 7.558 14.080 ( -7.499 0.000 0.939) 7.558 15.973 ( 1.044 0.000 -45.410) 45.422 15.973 ( 1.044 0.000 45.410) 45.422 15.984 ( -0.056 0.000 -47.870) 47.870 15.984 ( -0.056 0.000 47.870) 47.870 20.068 ( 3.115 0.000 -0.714) 3.196 20.068 ( 3.115 0.000 0.714) 3.196 20.124 ( -2.564 0.000 -0.896) 2.716 20.124 ( -2.564 0.000 0.896) 2.716 20.279 ( 4.430 0.000 -0.862) 4.513 20.279 ( 4.430 0.000 0.862) 4.513 20.359 ( -3.725 0.000 -1.066) 3.875 20.359 ( -3.725 0.000 1.066) 3.875 20.908 ( 5.533 0.000 -11.109) 12.410 20.908 ( 5.533 0.000 11.109) 12.410 21.036 ( -7.523 0.000 -19.228) 20.647 21.036 ( -7.523 0.000 19.228) 20.647 22.762 ( 1.328 0.000 -7.495) 7.611 22.762 ( 1.328 0.000 7.495) 7.611 22.781 ( -0.559 0.000 -13.341) 13.353 22.781 ( -0.559 0.000 13.341) 13.353 23.026 ( 3.841 0.000 -0.451) 3.868 23.026 ( 3.841 0.000 0.451) 3.868 23.097 ( -3.392 0.000 -0.532) 3.433 23.097 ( -3.392 0.000 0.532) 3.433 23.664 ( 0.665 0.000 -2.432) 2.522 23.664 ( 0.665 0.000 2.432) 2.522 23.690 ( -1.804 0.000 -3.302) 3.763 23.690 ( -1.804 0.000 3.302) 3.763 ======================= Grid point 137 (34/36) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.909 ( 4.235 4.235 0.000) 5.989 1.927 ( 5.597 5.597 0.000) 7.915 2.230 ( -4.614 -4.614 0.000) 6.525 2.335 ( -1.970 -1.970 0.000) 2.786 2.480 ( -1.046 -1.046 0.000) 1.479 2.588 ( -2.669 -2.669 0.000) 3.775 2.624 ( -1.808 -1.808 0.000) 2.556 2.640 ( -0.895 -0.895 -0.000) 1.266 2.685 ( 5.234 5.234 -0.000) 7.402 2.766 ( 5.250 5.250 0.000) 7.424 2.887 ( 1.114 1.114 -0.000) 1.576 2.896 ( 0.055 0.055 0.000) 0.078 3.028 ( -1.328 -1.328 0.000) 1.878 3.212 ( 2.629 2.629 0.000) 3.718 3.228 ( -3.005 -3.005 -0.000) 4.250 3.341 ( -1.980 -1.980 0.000) 2.800 3.364 ( -1.525 -1.525 0.000) 2.156 3.535 ( -1.904 -1.904 0.000) 2.693 3.596 ( 3.074 3.074 0.000) 4.348 3.603 ( 0.497 0.497 0.000) 0.703 3.614 ( 1.298 1.298 0.000) 1.836 3.700 ( 4.024 4.024 -0.000) 5.691 3.735 ( 5.357 5.357 -0.000) 7.576 3.767 ( 6.220 6.220 0.000) 8.797 3.845 ( 0.105 0.105 0.000) 0.148 3.879 ( -9.031 -9.031 0.000) 12.771 3.980 ( 6.095 6.095 0.000) 8.620 4.042 ( -1.692 -1.692 0.000) 2.393 4.078 ( 0.686 0.686 0.000) 0.970 4.124 ( 0.867 0.867 0.000) 1.227 4.264 ( -0.110 -0.110 0.000) 0.156 4.271 ( -2.249 -2.249 0.000) 3.181 4.277 ( -1.322 -1.322 -0.000) 1.870 4.405 ( -0.861 -0.861 0.000) 1.218 4.449 ( 1.659 1.659 -0.000) 2.346 4.457 ( -0.595 -0.595 0.000) 0.841 4.513 ( 3.405 3.405 0.000) 4.816 4.521 ( -11.744 -11.744 0.000) 16.609 4.707 ( 4.900 4.900 0.000) 6.930 4.972 ( -0.949 -0.949 0.000) 1.342 5.000 ( -5.345 -5.345 0.000) 7.558 5.029 ( -2.688 -2.688 -0.000) 3.801 5.036 ( -1.791 -1.791 0.000) 2.533 5.107 ( -2.481 -2.481 0.000) 3.509 5.298 ( -0.788 -0.788 0.000) 1.115 5.455 ( 3.613 3.613 0.000) 5.110 5.502 ( 7.385 7.385 -0.000) 10.444 5.524 ( 6.340 6.340 0.000) 8.966 5.670 ( -8.004 -8.004 0.000) 11.320 5.928 ( 3.099 3.099 0.000) 4.383 6.034 ( -2.060 -2.060 -0.000) 2.913 6.067 ( 2.798 2.798 0.000) 3.957 6.609 ( 0.874 0.874 0.000) 1.236 6.632 ( 1.772 1.772 0.000) 2.506 6.633 ( 2.559 2.559 -0.000) 3.619 6.705 ( 5.591 5.591 0.000) 7.907 6.891 ( -5.903 -5.903 0.000) 8.348 6.957 ( -7.046 -7.046 0.000) 9.965 7.004 ( -4.889 -4.889 0.000) 6.914 7.068 ( -1.018 -1.018 0.000) 1.439 7.340 ( -2.217 -2.217 0.000) 3.135 7.530 ( -5.030 -5.030 0.000) 7.114 7.642 ( 9.743 9.743 0.000) 13.779 7.784 ( 6.315 6.315 0.000) 8.931 8.348 ( 1.737 1.737 0.000) 2.456 8.356 ( 1.546 1.546 -0.000) 2.187 8.662 ( -6.769 -6.769 0.000) 9.572 8.696 ( -6.582 -6.582 -0.000) 9.309 9.050 ( -1.727 -1.727 0.000) 2.442 9.131 ( -1.976 -1.976 0.000) 2.794 9.225 ( 4.252 4.252 0.000) 6.013 9.275 ( 5.495 5.495 0.000) 7.771 10.018 ( -1.106 -1.106 -0.000) 1.564 10.031 ( -0.180 -0.180 -0.000) 0.254 10.038 ( -1.635 -1.635 -0.000) 2.312 10.062 ( -0.503 -0.503 0.000) 0.712 10.135 ( 1.425 1.425 0.000) 2.015 10.229 ( 5.306 5.306 0.000) 7.504 10.453 ( -5.222 -5.222 0.000) 7.384 10.507 ( -2.206 -2.206 0.000) 3.120 11.584 ( 1.176 1.176 0.000) 1.663 11.801 ( 11.259 11.259 0.000) 15.923 11.973 ( -8.507 -8.507 0.000) 12.030 12.154 ( -0.230 -0.230 0.000) 0.326 12.243 ( -1.535 -1.535 0.000) 2.170 12.257 ( -3.799 -3.799 -0.000) 5.372 12.307 ( 2.393 2.393 0.000) 3.385 12.317 ( 0.671 0.671 0.000) 0.948 12.341 ( 1.658 1.658 0.000) 2.345 12.388 ( 2.034 2.034 -0.000) 2.876 12.416 ( -9.388 -9.388 -0.000) 13.277 12.709 ( -4.412 -4.412 0.000) 6.239 12.849 ( 4.304 4.304 -0.000) 6.087 13.121 ( 7.775 7.775 0.000) 10.995 13.179 ( 7.236 7.236 0.000) 10.233 13.232 ( 9.467 9.467 0.000) 13.389 13.493 ( -5.447 -5.447 0.000) 7.703 13.530 ( -2.470 -2.470 0.000) 3.493 13.563 ( -0.870 -0.870 0.000) 1.231 13.696 ( 5.058 5.058 0.000) 7.153 13.885 ( -3.649 -3.649 0.000) 5.161 13.976 ( 0.633 0.633 0.000) 0.895 14.148 ( -5.670 -5.670 0.000) 8.018 14.191 ( -4.902 -4.902 0.000) 6.932 15.881 ( -2.414 -2.414 -0.000) 3.413 15.913 ( -2.962 -2.962 -0.000) 4.189 16.037 ( 4.364 4.364 0.000) 6.171 16.052 ( 3.485 3.485 0.000) 4.929 20.036 ( 2.059 2.059 0.000) 2.912 20.040 ( 2.413 2.413 0.000) 3.413 20.178 ( 0.219 0.219 -0.000) 0.310 20.185 ( 0.654 0.654 0.000) 0.925 20.195 ( 0.966 0.966 0.000) 1.366 20.209 ( 1.778 1.778 0.000) 2.515 20.383 ( -2.462 -2.462 0.000) 3.482 20.410 ( -1.203 -1.203 0.000) 1.701 20.808 ( -0.274 -0.274 0.000) 0.387 20.885 ( 3.297 3.297 0.000) 4.663 21.086 ( -6.526 -6.526 0.000) 9.229 21.151 ( -3.259 -3.259 0.000) 4.609 22.682 ( -1.988 -1.988 0.000) 2.811 22.731 ( -2.547 -2.547 0.000) 3.601 22.811 ( 3.627 3.627 0.000) 5.129 22.838 ( 2.697 2.697 -0.000) 3.814 22.970 ( 1.471 1.471 -0.000) 2.080 23.001 ( 3.194 3.194 0.000) 4.517 23.108 ( -2.288 -2.288 0.000) 3.235 23.166 ( 0.201 0.201 0.000) 0.284 23.620 ( -2.388 -2.388 0.000) 3.377 23.677 ( -2.970 -2.970 0.000) 4.200 23.692 ( 1.050 1.050 -0.000) 1.486 23.739 ( 0.054 0.054 0.000) 0.076 ======================= Grid point 139 (35/36) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.011 ( 6.050 1.445 0.000) 6.220 2.064 ( 8.277 4.675 0.000) 9.506 2.127 ( -6.002 -1.693 0.000) 6.236 2.223 ( -8.005 3.494 0.000) 8.734 2.534 ( 4.480 -5.940 0.000) 7.441 2.566 ( 0.246 -5.414 0.000) 5.419 2.588 ( -1.772 -4.867 0.000) 5.180 2.607 ( -2.800 -3.949 -0.000) 4.841 2.772 ( 4.159 3.742 -0.000) 5.595 2.849 ( -3.945 0.532 0.000) 3.981 2.851 ( 3.594 6.755 0.000) 7.651 2.897 ( -0.843 3.349 -0.000) 3.454 3.074 ( 4.695 1.696 0.000) 4.992 3.164 ( -4.163 0.153 0.000) 4.165 3.199 ( 0.407 6.386 0.000) 6.399 3.266 ( -5.396 4.595 0.000) 7.088 3.429 ( 6.574 -7.576 0.000) 10.030 3.533 ( -2.273 -7.482 0.000) 7.819 3.623 ( 2.464 -0.996 0.000) 2.657 3.636 ( 3.578 3.319 0.000) 4.880 3.699 ( 3.254 -0.522 0.000) 3.296 3.703 ( -6.323 -4.421 0.000) 7.715 3.715 ( -0.650 3.709 -0.000) 3.766 3.792 ( -2.946 0.649 -0.000) 3.016 3.887 ( 8.702 1.519 0.000) 8.833 3.921 ( 6.454 -2.267 0.000) 6.841 4.027 ( -2.607 3.315 0.000) 4.218 4.052 ( -6.904 2.876 0.000) 7.479 4.080 ( 2.257 1.312 0.000) 2.611 4.106 ( 5.764 3.856 0.000) 6.935 4.183 ( -6.888 -0.050 0.000) 6.888 4.227 ( -5.960 2.757 -0.000) 6.567 4.271 ( 2.516 -2.373 0.000) 3.458 4.357 ( -6.139 -4.214 0.000) 7.446 4.382 ( 3.817 -2.806 0.000) 4.737 4.459 ( -2.210 -7.009 0.000) 7.349 4.545 ( 8.347 -2.835 0.000) 8.815 4.657 ( 9.757 7.889 -0.000) 12.547 4.709 ( -6.520 -2.296 0.000) 6.912 4.834 ( -8.421 9.345 -0.000) 12.579 4.957 ( 2.820 -0.375 0.000) 2.845 4.986 ( -1.053 -0.954 -0.000) 1.421 5.011 ( -3.380 -1.025 -0.000) 3.532 5.041 ( -4.500 0.257 0.000) 4.507 5.349 ( 5.681 -5.808 0.000) 8.124 5.481 ( -7.636 -3.525 0.000) 8.410 5.527 ( 3.717 4.033 0.000) 5.485 5.577 ( -0.740 3.071 0.000) 3.159 5.737 ( 11.720 -3.211 0.000) 12.152 5.937 ( -8.289 -3.581 0.000) 9.029 6.006 ( 5.253 6.424 0.000) 8.298 6.085 ( -1.892 3.608 0.000) 4.074 6.657 ( 4.785 -0.670 0.000) 4.832 6.696 ( 4.493 -2.188 0.000) 4.997 6.715 ( 6.227 1.972 -0.000) 6.532 6.777 ( -6.167 -3.813 0.000) 7.251 6.811 ( -7.368 -5.180 0.000) 9.007 6.829 ( 4.350 4.321 0.000) 6.131 6.872 ( -5.140 -0.220 0.000) 5.145 6.983 ( -6.861 4.079 0.000) 7.982 7.370 ( 3.849 -9.996 0.000) 10.711 7.448 ( -4.038 -9.898 0.000) 10.690 7.802 ( 6.375 10.859 0.000) 12.592 7.858 ( 0.766 9.763 0.000) 9.793 8.406 ( 4.167 0.328 0.000) 4.180 8.413 ( 5.192 1.421 -0.000) 5.383 8.520 ( -7.467 -2.314 0.000) 7.817 8.543 ( -8.229 -0.785 -0.000) 8.266 9.054 ( 1.519 -6.345 0.000) 6.524 9.091 ( -2.153 -5.878 0.000) 6.260 9.304 ( 3.531 5.486 0.000) 6.524 9.336 ( 0.630 5.791 0.000) 5.825 9.999 ( -0.502 -1.458 0.000) 1.542 10.007 ( -1.269 -1.787 -0.000) 2.192 10.032 ( 0.421 0.308 0.000) 0.521 10.046 ( -0.934 0.162 0.000) 0.948 10.205 ( 5.642 -2.364 0.000) 6.117 10.331 ( -7.111 -4.494 0.000) 8.412 10.338 ( 5.836 3.764 0.000) 6.944 10.440 ( -4.671 0.963 0.000) 4.769 11.664 ( 6.638 -3.875 0.000) 7.686 11.812 ( -8.428 -7.364 0.000) 11.192 12.024 ( 10.825 13.167 0.000) 17.046 12.139 ( -1.767 4.295 0.000) 4.644 12.211 ( -0.220 -6.191 0.000) 6.195 12.227 ( 0.680 -2.175 0.000) 2.279 12.264 ( -5.732 -7.561 -0.000) 9.488 12.291 ( -3.840 2.848 -0.000) 4.781 12.350 ( 1.525 2.751 0.000) 3.145 12.362 ( 0.319 2.685 0.000) 2.704 12.425 ( 2.584 3.378 0.000) 4.253 12.526 ( -9.012 5.162 -0.000) 10.385 13.069 ( 13.671 -6.651 0.000) 15.203 13.279 ( 8.016 6.619 -0.000) 10.396 13.283 ( -3.991 0.393 0.000) 4.010 13.368 ( 1.333 7.349 0.000) 7.469 13.384 ( 0.923 -5.343 -0.000) 5.422 13.476 ( -4.265 -2.842 0.000) 5.126 13.561 ( 3.687 1.189 0.000) 3.874 13.689 ( -6.441 5.264 0.000) 8.318 13.906 ( 6.610 -4.224 0.000) 7.845 13.990 ( 1.378 -0.014 0.000) 1.378 14.044 ( -4.455 -2.615 0.000) 5.166 14.058 ( -8.313 -2.981 0.000) 8.831 15.857 ( -0.177 -5.015 -0.000) 5.018 15.870 ( -1.520 -5.117 -0.000) 5.338 16.098 ( 1.786 5.792 0.000) 6.062 16.101 ( 1.408 5.476 0.000) 5.654 20.086 ( 2.965 2.046 0.000) 3.603 20.100 ( 3.635 3.002 0.000) 4.714 20.140 ( -2.596 2.137 0.000) 3.362 20.164 ( -2.801 3.517 0.000) 4.496 20.247 ( 4.009 -2.125 0.000) 4.537 20.288 ( 4.728 -0.362 0.000) 4.741 20.323 ( -3.745 -2.473 0.000) 4.488 20.367 ( -3.361 -0.469 0.000) 3.393 20.838 ( 3.698 -3.625 0.000) 5.178 20.947 ( -7.296 -5.921 0.000) 9.396 20.962 ( 4.840 2.317 -0.000) 5.366 21.063 ( -5.488 -0.204 0.000) 5.492 22.666 ( 0.290 -4.115 0.000) 4.125 22.688 ( -1.842 -4.357 0.000) 4.731 22.865 ( 1.841 4.866 0.000) 5.203 22.875 ( 0.850 4.386 0.000) 4.467 23.010 ( 2.548 -0.029 -0.000) 2.548 23.061 ( -2.653 -1.529 0.000) 3.062 23.074 ( 4.224 3.313 0.000) 5.369 23.144 ( -2.620 2.406 0.000) 3.557 23.593 ( -0.047 -4.051 0.000) 4.052 23.621 ( -2.634 -4.124 0.000) 4.894 23.710 ( 0.988 1.739 0.000) 2.000 23.729 ( -0.904 1.278 0.000) 1.566 ======================= Grid point 149 (36/36) ======================= q-point: ( 0.40 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.048 ( 2.251 2.251 0.000) 3.183 2.091 ( -2.170 -2.170 0.000) 3.069 2.170 ( 5.989 5.989 0.000) 8.470 2.256 ( -1.586 -1.586 0.000) 2.242 2.464 ( 0.018 0.018 0.000) 0.026 2.498 ( -1.493 -1.493 0.000) 2.112 2.510 ( -2.680 -2.680 0.000) 3.790 2.522 ( -4.590 -4.590 -0.000) 6.491 2.822 ( 1.739 1.739 -0.000) 2.460 2.846 ( -0.834 -0.834 0.000) 1.180 2.956 ( 3.419 3.419 0.000) 4.835 2.959 ( 2.587 2.587 -0.000) 3.659 3.131 ( 3.233 3.233 0.000) 4.572 3.169 ( -0.496 -0.496 0.000) 0.701 3.297 ( 1.532 1.532 -0.000) 2.167 3.320 ( -0.727 -0.727 0.000) 1.028 3.324 ( 0.430 0.430 0.000) 0.608 3.393 ( -5.609 -5.609 0.000) 7.932 3.626 ( 0.721 0.721 0.000) 1.020 3.644 ( -1.382 -1.382 0.000) 1.954 3.697 ( 2.814 2.814 0.000) 3.980 3.713 ( 2.636 2.636 -0.000) 3.727 3.753 ( -0.996 -0.996 0.000) 1.409 3.761 ( -2.574 -2.574 0.000) 3.640 3.904 ( 1.176 1.176 -0.000) 1.663 3.964 ( 5.678 5.678 0.000) 8.030 3.980 ( -6.027 -6.027 0.000) 8.523 4.061 ( -2.862 -2.862 -0.000) 4.047 4.135 ( 3.932 3.932 0.000) 5.561 4.184 ( -0.024 -0.024 -0.500) 0.501 4.184 ( 3.839 3.839 0.500) 5.452 4.248 ( -0.931 -0.931 0.000) 1.317 4.293 ( 3.975 3.975 0.000) 5.622 4.318 ( -2.703 -2.703 0.000) 3.823 4.331 ( -4.204 -4.204 0.000) 5.945 4.352 ( -0.354 -0.354 -0.000) 0.501 4.501 ( 0.619 0.619 0.000) 0.875 4.601 ( -7.584 -7.584 0.000) 10.726 4.840 ( 10.054 10.054 0.000) 14.218 4.942 ( 0.799 0.799 0.000) 1.130 4.972 ( -0.571 -0.571 0.000) 0.807 4.987 ( 2.618 2.618 0.000) 3.702 5.000 ( -1.204 -1.204 -0.000) 1.703 5.029 ( -1.517 -1.517 -0.000) 2.146 5.263 ( -0.486 -0.486 0.000) 0.687 5.358 ( -7.865 -7.865 0.000) 11.123 5.593 ( 2.575 2.575 0.000) 3.642 5.614 ( 0.516 0.516 0.000) 0.730 5.769 ( 4.865 4.865 0.000) 6.880 5.864 ( -4.458 -4.458 0.000) 6.304 6.101 ( 3.466 3.466 0.000) 4.902 6.130 ( 0.627 0.627 -0.000) 0.887 6.659 ( 1.222 1.222 0.000) 1.728 6.681 ( 0.641 0.641 0.000) 0.906 6.714 ( -2.791 -2.791 0.000) 3.947 6.715 ( -4.335 -4.335 0.000) 6.131 6.759 ( 2.794 2.794 0.000) 3.951 6.820 ( -3.301 -3.301 0.000) 4.668 6.942 ( 5.901 5.901 0.000) 8.345 7.026 ( -1.126 -1.126 0.000) 1.592 7.238 ( -2.252 -2.252 0.000) 3.185 7.291 ( -6.284 -6.284 0.000) 8.887 7.969 ( 5.856 5.856 0.000) 8.282 7.993 ( 3.520 3.520 0.000) 4.978 8.416 ( 1.175 1.175 0.000) 1.662 8.456 ( 2.949 2.949 -0.000) 4.171 8.462 ( -3.332 -3.332 -0.000) 4.712 8.512 ( -2.555 -2.555 -0.000) 3.613 8.975 ( -1.492 -1.492 0.000) 2.110 8.998 ( -3.534 -3.534 0.000) 4.997 9.391 ( 3.277 3.277 0.000) 4.635 9.410 ( 1.554 1.554 0.000) 2.198 9.976 ( -0.763 -0.763 0.000) 1.079 9.978 ( -1.007 -1.007 0.000) 1.424 10.038 ( 0.336 0.336 -0.000) 0.476 10.045 ( -0.285 -0.285 0.000) 0.403 10.188 ( 0.985 0.985 0.000) 1.393 10.243 ( -4.333 -4.333 0.000) 6.128 10.401 ( 2.768 2.768 0.000) 3.914 10.438 ( -1.077 -1.077 0.000) 1.524 11.647 ( 1.603 1.603 0.000) 2.267 11.705 ( -4.235 -4.235 0.000) 5.990 12.120 ( -2.464 -2.464 0.000) 3.485 12.139 ( -4.464 -4.464 0.000) 6.312 12.169 ( 0.686 0.686 -0.000) 0.970 12.187 ( -1.033 -1.033 -0.000) 1.460 12.263 ( 9.269 9.269 0.000) 13.108 12.343 ( 0.492 0.492 0.000) 0.696 12.396 ( 1.539 1.539 0.000) 2.177 12.400 ( 1.047 1.047 0.000) 1.481 12.488 ( 4.256 4.256 0.000) 6.019 12.579 ( -2.078 -2.078 0.000) 2.938 13.000 ( 2.612 2.612 -0.000) 3.695 13.152 ( -10.528 -10.528 0.000) 14.889 13.400 ( 3.525 3.525 0.000) 4.985 13.418 ( 7.434 7.434 0.000) 10.513 13.448 ( -1.368 -1.368 0.000) 1.934 13.533 ( -0.505 -0.505 0.000) 0.714 13.534 ( 5.889 5.889 0.000) 8.328 13.695 ( -6.056 -6.056 0.000) 8.565 13.884 ( 3.462 3.462 0.000) 4.895 13.976 ( -5.158 -5.158 -0.000) 7.295 13.985 ( -0.110 -0.110 0.000) 0.156 13.999 ( -1.746 -1.746 0.000) 2.469 15.794 ( -1.549 -1.549 -0.000) 2.191 15.800 ( -2.148 -2.148 -0.000) 3.038 16.176 ( 2.196 2.196 0.000) 3.105 16.177 ( 2.217 2.217 0.000) 3.135 20.137 ( 3.100 3.100 -0.000) 4.384 20.173 ( 4.283 4.283 -0.000) 6.058 20.187 ( 0.177 0.177 0.000) 0.250 20.208 ( 0.414 0.414 0.000) 0.586 20.231 ( 0.669 0.669 0.000) 0.946 20.267 ( -3.373 -3.373 0.000) 4.770 20.274 ( 1.185 1.185 -0.000) 1.676 20.336 ( -2.907 -2.907 0.000) 4.112 20.794 ( -0.333 -0.333 0.000) 0.470 20.838 ( -4.711 -4.711 0.000) 6.663 21.002 ( 2.029 2.029 -0.000) 2.870 21.040 ( -1.881 -1.881 0.000) 2.661 22.616 ( -1.102 -1.102 0.000) 1.559 22.625 ( -2.059 -2.059 0.000) 2.911 22.933 ( 2.034 2.034 0.000) 2.876 22.936 ( 1.750 1.750 -0.000) 2.475 23.019 ( 0.792 0.792 -0.000) 1.121 23.037 ( -1.067 -1.067 0.000) 1.509 23.140 ( 3.184 3.184 0.000) 4.503 23.173 ( 0.135 0.135 0.000) 0.191 23.532 ( -1.621 -1.621 0.000) 2.292 23.548 ( -2.978 -2.978 0.000) 4.211 23.734 ( 0.776 0.776 0.000) 1.098 23.741 ( 0.034 0.034 0.000) 0.048 =================== 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 3/33000 10.0 1583.174 1583.174 2058.265 0.000 0.000 0.000 3/33000 20.0 216.715 216.715 275.076 0.000 0.000 0.000 3/33000 30.0 61.874 61.874 74.828 0.000 0.000 0.000 3/33000 40.0 29.699 29.699 34.936 0.000 0.000 0.000 3/33000 50.0 18.494 18.494 21.440 0.000 0.000 0.000 3/33000 60.0 13.227 13.227 15.190 0.000 0.000 0.000 3/33000 70.0 10.258 10.258 11.706 0.000 0.000 0.000 3/33000 80.0 8.378 8.378 9.523 0.000 0.000 0.000 3/33000 90.0 7.087 7.087 8.045 0.000 0.000 0.000 3/33000 100.0 6.149 6.149 6.989 0.000 0.000 0.000 3/33000 110.0 5.437 5.437 6.201 0.000 0.000 0.000 3/33000 120.0 4.878 4.878 5.595 0.000 0.000 0.000 3/33000 130.0 4.427 4.427 5.115 0.000 0.000 0.000 3/33000 140.0 4.056 4.056 4.726 0.000 0.000 0.000 3/33000 150.0 3.745 3.745 4.405 0.000 0.000 0.000 3/33000 160.0 3.481 3.481 4.135 0.000 0.000 0.000 3/33000 170.0 3.253 3.253 3.904 0.000 0.000 0.000 3/33000 180.0 3.054 3.054 3.704 0.000 0.000 0.000 3/33000 190.0 2.879 2.879 3.529 0.000 0.000 0.000 3/33000 200.0 2.724 2.724 3.374 0.000 0.000 0.000 3/33000 210.0 2.586 2.586 3.235 0.000 0.000 0.000 3/33000 220.0 2.461 2.461 3.109 0.000 0.000 0.000 3/33000 230.0 2.349 2.349 2.995 0.000 0.000 0.000 3/33000 240.0 2.247 2.247 2.891 0.000 0.000 0.000 3/33000 250.0 2.153 2.153 2.794 0.000 0.000 0.000 3/33000 260.0 2.067 2.067 2.705 0.000 0.000 0.000 3/33000 270.0 1.989 1.989 2.622 0.000 0.000 0.000 3/33000 280.0 1.916 1.916 2.545 0.000 0.000 0.000 3/33000 290.0 1.848 1.848 2.472 0.000 0.000 0.000 3/33000 300.0 1.785 1.785 2.404 0.000 0.000 0.000 3/33000 310.0 1.727 1.727 2.340 0.000 0.000 0.000 3/33000 320.0 1.672 1.672 2.279 0.000 0.000 0.000 3/33000 330.0 1.620 1.620 2.221 0.000 0.000 0.000 3/33000 340.0 1.572 1.572 2.167 0.000 0.000 0.000 3/33000 350.0 1.527 1.527 2.115 0.000 0.000 0.000 3/33000 360.0 1.484 1.484 2.065 0.000 0.000 0.000 3/33000 370.0 1.444 1.444 2.018 0.000 0.000 0.000 3/33000 380.0 1.406 1.406 1.973 0.000 0.000 0.000 3/33000 390.0 1.369 1.369 1.930 0.000 0.000 0.000 3/33000 400.0 1.335 1.335 1.889 0.000 0.000 0.000 3/33000 410.0 1.302 1.302 1.849 0.000 0.000 0.000 3/33000 420.0 1.271 1.271 1.811 0.000 0.000 0.000 3/33000 430.0 1.242 1.242 1.775 0.000 0.000 0.000 3/33000 440.0 1.213 1.213 1.740 0.000 0.000 0.000 3/33000 450.0 1.186 1.186 1.706 0.000 0.000 0.000 3/33000 460.0 1.161 1.161 1.673 0.000 0.000 0.000 3/33000 470.0 1.136 1.136 1.642 0.000 0.000 0.000 3/33000 480.0 1.112 1.112 1.612 0.000 0.000 0.000 3/33000 490.0 1.089 1.089 1.583 0.000 0.000 0.000 3/33000 500.0 1.068 1.068 1.555 0.000 0.000 0.000 3/33000 510.0 1.047 1.047 1.527 0.000 0.000 0.000 3/33000 520.0 1.027 1.027 1.501 0.000 0.000 0.000 3/33000 530.0 1.007 1.007 1.476 0.000 0.000 0.000 3/33000 540.0 0.989 0.989 1.451 0.000 0.000 0.000 3/33000 550.0 0.971 0.971 1.427 0.000 0.000 0.000 3/33000 560.0 0.954 0.954 1.404 0.000 0.000 0.000 3/33000 570.0 0.937 0.937 1.382 0.000 0.000 0.000 3/33000 580.0 0.921 0.921 1.360 0.000 0.000 0.000 3/33000 590.0 0.905 0.905 1.339 0.000 0.000 0.000 3/33000 600.0 0.890 0.890 1.319 0.000 0.000 0.000 3/33000 610.0 0.876 0.876 1.299 0.000 0.000 0.000 3/33000 620.0 0.861 0.861 1.280 0.000 0.000 0.000 3/33000 630.0 0.848 0.848 1.261 0.000 0.000 0.000 3/33000 640.0 0.835 0.835 1.243 0.000 0.000 0.000 3/33000 650.0 0.822 0.822 1.225 0.000 0.000 0.000 3/33000 660.0 0.809 0.809 1.208 0.000 0.000 0.000 3/33000 670.0 0.797 0.797 1.191 0.000 0.000 0.000 3/33000 680.0 0.786 0.786 1.175 0.000 0.000 0.000 3/33000 690.0 0.774 0.774 1.159 0.000 0.000 0.000 3/33000 700.0 0.763 0.763 1.144 0.000 0.000 0.000 3/33000 710.0 0.753 0.753 1.129 0.000 0.000 0.000 3/33000 720.0 0.742 0.742 1.114 0.000 0.000 0.000 3/33000 730.0 0.732 0.732 1.100 0.000 0.000 0.000 3/33000 740.0 0.722 0.722 1.086 0.000 0.000 0.000 3/33000 750.0 0.713 0.713 1.072 0.000 0.000 0.000 3/33000 760.0 0.703 0.703 1.059 0.000 0.000 0.000 3/33000 770.0 0.694 0.694 1.046 0.000 0.000 0.000 3/33000 780.0 0.685 0.685 1.033 0.000 0.000 0.000 3/33000 790.0 0.677 0.677 1.021 0.000 0.000 0.000 3/33000 800.0 0.668 0.668 1.009 0.000 0.000 0.000 3/33000 810.0 0.660 0.660 0.997 0.000 0.000 0.000 3/33000 820.0 0.652 0.652 0.986 0.000 0.000 0.000 3/33000 830.0 0.644 0.644 0.974 0.000 0.000 0.000 3/33000 840.0 0.636 0.636 0.963 0.000 0.000 0.000 3/33000 850.0 0.629 0.629 0.952 0.000 0.000 0.000 3/33000 860.0 0.622 0.622 0.942 0.000 0.000 0.000 3/33000 870.0 0.615 0.615 0.932 0.000 0.000 0.000 3/33000 880.0 0.608 0.608 0.921 0.000 0.000 0.000 3/33000 890.0 0.601 0.601 0.912 0.000 0.000 0.000 3/33000 900.0 0.594 0.594 0.902 0.000 0.000 0.000 3/33000 910.0 0.588 0.588 0.892 0.000 0.000 0.000 3/33000 920.0 0.581 0.581 0.883 0.000 0.000 0.000 3/33000 930.0 0.575 0.575 0.874 0.000 0.000 0.000 3/33000 940.0 0.569 0.569 0.865 0.000 0.000 0.000 3/33000 950.0 0.563 0.563 0.856 0.000 0.000 0.000 3/33000 960.0 0.557 0.557 0.848 0.000 0.000 0.000 3/33000 970.0 0.551 0.551 0.839 0.000 0.000 0.000 3/33000 980.0 0.546 0.546 0.831 0.000 0.000 0.000 3/33000 990.0 0.540 0.540 0.823 0.000 0.000 0.000 3/33000 1000.0 0.535 0.535 0.815 0.000 0.000 0.000 3/33000 Thermal conductivity related properties were written into "kappa-m5510.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:59:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|