----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:40:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnna (52) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.918546240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.311085700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.543667290000000 Atomic positions (fractional): *1 Sr 0.75000000000000 0.00000000000000 0.40720825587894 87.620 *2 Sr 0.11253116813012 0.84677000469694 0.90930476450177 87.620 3 Sr 0.38746883186988 0.34677000469695 0.59069523549823 87.620 4 Sr 0.88746883186988 0.15322999530306 0.09069523549823 87.620 5 Sr 0.88746883186988 0.34677000469695 0.40930476450177 87.620 6 Sr 0.75000000000000 0.50000000000000 0.09279174412106 87.620 7 Sr 0.38746883186988 0.15322999530306 0.90930476450177 87.620 8 Sr 0.61253116813012 0.65322999530306 0.40930476450177 87.620 9 Sr 0.25000000000000 0.00000000000000 0.59279174412106 87.620 10 Sr 0.11253116813012 0.65322999530306 0.59069523549823 87.620 11 Sr 0.61253116813012 0.84677000469694 0.09069523549823 87.620 12 Sr 0.25000000000000 0.50000000000000 0.90720825587894 87.620 *13 Mg 0.15480382803931 0.75000000000000 0.25000000000000 24.305 14 Mg 0.84519617196069 0.25000000000000 0.75000000000000 24.305 15 Mg 0.34519617196069 0.25000000000000 0.25000000000000 24.305 16 Mg 0.65480382803931 0.75000000000000 0.75000000000000 24.305 *17 Ge 0.75000000000000 0.50000000000000 0.76815306827910 72.640 18 Ge 0.75000000000000 0.00000000000000 0.73184693172090 72.640 19 Ge 0.25000000000000 0.00000000000000 0.26815306827910 72.640 20 Ge 0.25000000000000 0.50000000000000 0.23184693172090 72.640 *21 N 0.98735176491076 0.41690122653117 0.66344747071986 14.007 *22 N 0.38363475684274 0.86326025871380 0.37238635940224 14.007 23 N 0.88363475684274 0.63673974128620 0.87238635940223 14.007 24 N 0.01264823508924 0.91690122653117 0.16344747071986 14.007 25 N 0.48735176491076 0.08309877346883 0.16344747071986 14.007 26 N 0.48735176491076 0.41690122653117 0.33655252928014 14.007 27 N 0.98735176491076 0.08309877346883 0.83655252928014 14.007 28 N 0.01264823508924 0.58309877346883 0.33655252928014 14.007 29 N 0.88363475684274 0.86326025871380 0.62761364059777 14.007 30 N 0.51264823508924 0.58309877346883 0.66344747071986 14.007 31 N 0.61636524315726 0.13673974128620 0.62761364059777 14.007 32 N 0.38363475684274 0.63673974128620 0.12761364059777 14.007 33 N 0.61636524315726 0.36326025871380 0.87238635940223 14.007 34 N 0.11636524315726 0.13673974128620 0.37238635940224 14.007 35 N 0.11636524315726 0.36326025871380 0.12761364059777 14.007 36 N 0.51264823508924 0.91690122653117 0.83655252928014 14.007 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.918546240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.311085700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.543667290000000 Atomic positions (fractional): *1 Sr 0.75000000000000 0.00000000000000 0.40720825587894 87.620 > 1 *2 Sr 0.11253116813012 0.84677000469694 0.90930476450177 87.620 > 2 3 Sr 0.38746883186988 0.34677000469695 0.59069523549823 87.620 > 3 4 Sr 0.88746883186988 0.15322999530306 0.09069523549823 87.620 > 4 5 Sr 0.88746883186988 0.34677000469695 0.40930476450177 87.620 > 5 6 Sr 0.75000000000000 0.50000000000000 0.09279174412106 87.620 > 6 7 Sr 0.38746883186988 0.15322999530306 0.90930476450177 87.620 > 7 8 Sr 0.61253116813012 0.65322999530306 0.40930476450177 87.620 > 8 9 Sr 0.25000000000000 0.00000000000000 0.59279174412106 87.620 > 9 10 Sr 0.11253116813012 0.65322999530306 0.59069523549823 87.620 > 10 11 Sr 0.61253116813012 0.84677000469694 0.09069523549823 87.620 > 11 12 Sr 0.25000000000000 0.50000000000000 0.90720825587894 87.620 > 12 *13 Mg 0.15480382803931 0.75000000000000 0.25000000000000 24.305 > 13 14 Mg 0.84519617196069 0.25000000000000 0.75000000000000 24.305 > 14 15 Mg 0.34519617196069 0.25000000000000 0.25000000000000 24.305 > 15 16 Mg 0.65480382803931 0.75000000000000 0.75000000000000 24.305 > 16 *17 Ge 0.75000000000000 0.50000000000000 0.76815306827910 72.640 > 17 18 Ge 0.75000000000000 0.00000000000000 0.73184693172090 72.640 > 18 19 Ge 0.25000000000000 0.00000000000000 0.26815306827910 72.640 > 19 20 Ge 0.25000000000000 0.50000000000000 0.23184693172090 72.640 > 20 *21 N 0.98735176491076 0.41690122653117 0.66344747071986 14.007 > 21 *22 N 0.38363475684274 0.86326025871380 0.37238635940224 14.007 > 22 23 N 0.88363475684274 0.63673974128620 0.87238635940223 14.007 > 23 24 N 0.01264823508924 0.91690122653117 0.16344747071986 14.007 > 24 25 N 0.48735176491076 0.08309877346883 0.16344747071986 14.007 > 25 26 N 0.48735176491076 0.41690122653117 0.33655252928014 14.007 > 26 27 N 0.98735176491076 0.08309877346883 0.83655252928014 14.007 > 27 28 N 0.01264823508924 0.58309877346883 0.33655252928014 14.007 > 28 29 N 0.88363475684274 0.86326025871380 0.62761364059777 14.007 > 29 30 N 0.51264823508924 0.58309877346883 0.66344747071986 14.007 > 30 31 N 0.61636524315726 0.13673974128620 0.62761364059777 14.007 > 31 32 N 0.38363475684274 0.63673974128620 0.12761364059777 14.007 > 32 33 N 0.61636524315726 0.36326025871380 0.87238635940223 14.007 > 33 34 N 0.11636524315726 0.13673974128620 0.37238635940224 14.007 > 34 35 N 0.11636524315726 0.36326025871380 0.12761364059777 14.007 > 35 36 N 0.51264823508924 0.91690122653117 0.83655252928014 14.007 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.837092480000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.311085700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.087334580000000 Atomic positions (fractional): *1 Sr 0.37500000000000 0.00000000000000 0.20360412793947 87.620 > 1 2 Sr 0.87500000000000 0.00000000000000 0.20360412793947 87.620 > 1 3 Sr 0.37500000000000 0.00000000000000 0.70360412793947 87.620 > 1 4 Sr 0.87500000000000 0.00000000000000 0.70360412793947 87.620 > 1 *5 Sr 0.05626558406506 0.84677000469694 0.45465238225089 87.620 > 2 6 Sr 0.55626558406506 0.84677000469694 0.45465238225089 87.620 > 2 7 Sr 0.05626558406506 0.84677000469694 0.95465238225089 87.620 > 2 8 Sr 0.55626558406506 0.84677000469694 0.95465238225089 87.620 > 2 9 Sr 0.19373441593494 0.34677000469695 0.29534761774911 87.620 > 3 10 Sr 0.69373441593494 0.34677000469695 0.29534761774911 87.620 > 3 11 Sr 0.19373441593494 0.34677000469695 0.79534761774911 87.620 > 3 12 Sr 0.69373441593494 0.34677000469695 0.79534761774911 87.620 > 3 13 Sr 0.44373441593494 0.15322999530306 0.04534761774911 87.620 > 4 14 Sr 0.94373441593494 0.15322999530306 0.04534761774911 87.620 > 4 15 Sr 0.44373441593494 0.15322999530306 0.54534761774911 87.620 > 4 16 Sr 0.94373441593494 0.15322999530306 0.54534761774911 87.620 > 4 17 Sr 0.44373441593494 0.34677000469695 0.20465238225089 87.620 > 5 18 Sr 0.94373441593494 0.34677000469695 0.20465238225089 87.620 > 5 19 Sr 0.44373441593494 0.34677000469695 0.70465238225089 87.620 > 5 20 Sr 0.94373441593494 0.34677000469695 0.70465238225089 87.620 > 5 21 Sr 0.37500000000000 0.50000000000000 0.04639587206053 87.620 > 6 22 Sr 0.87500000000000 0.50000000000000 0.04639587206053 87.620 > 6 23 Sr 0.37500000000000 0.50000000000000 0.54639587206053 87.620 > 6 24 Sr 0.87500000000000 0.50000000000000 0.54639587206053 87.620 > 6 25 Sr 0.19373441593494 0.15322999530306 0.45465238225089 87.620 > 7 26 Sr 0.69373441593494 0.15322999530306 0.45465238225089 87.620 > 7 27 Sr 0.19373441593494 0.15322999530306 0.95465238225089 87.620 > 7 28 Sr 0.69373441593494 0.15322999530306 0.95465238225089 87.620 > 7 29 Sr 0.30626558406506 0.65322999530306 0.20465238225089 87.620 > 8 30 Sr 0.80626558406506 0.65322999530306 0.20465238225089 87.620 > 8 31 Sr 0.30626558406506 0.65322999530306 0.70465238225089 87.620 > 8 32 Sr 0.80626558406506 0.65322999530306 0.70465238225089 87.620 > 8 33 Sr 0.12500000000000 0.00000000000000 0.29639587206053 87.620 > 9 34 Sr 0.62500000000000 0.00000000000000 0.29639587206053 87.620 > 9 35 Sr 0.12500000000000 0.00000000000000 0.79639587206053 87.620 > 9 36 Sr 0.62500000000000 0.00000000000000 0.79639587206053 87.620 > 9 37 Sr 0.05626558406506 0.65322999530306 0.29534761774911 87.620 > 10 38 Sr 0.55626558406506 0.65322999530306 0.29534761774911 87.620 > 10 39 Sr 0.05626558406506 0.65322999530306 0.79534761774911 87.620 > 10 40 Sr 0.55626558406506 0.65322999530306 0.79534761774911 87.620 > 10 41 Sr 0.30626558406506 0.84677000469694 0.04534761774911 87.620 > 11 42 Sr 0.80626558406506 0.84677000469694 0.04534761774911 87.620 > 11 43 Sr 0.30626558406506 0.84677000469694 0.54534761774911 87.620 > 11 44 Sr 0.80626558406506 0.84677000469694 0.54534761774911 87.620 > 11 45 Sr 0.12500000000000 0.50000000000000 0.45360412793947 87.620 > 12 46 Sr 0.62500000000000 0.50000000000000 0.45360412793947 87.620 > 12 47 Sr 0.12500000000000 0.50000000000000 0.95360412793947 87.620 > 12 48 Sr 0.62500000000000 0.50000000000000 0.95360412793947 87.620 > 12 *49 Mg 0.07740191401966 0.75000000000000 0.12500000000000 24.305 > 13 50 Mg 0.57740191401966 0.75000000000000 0.12500000000000 24.305 > 13 51 Mg 0.07740191401966 0.75000000000000 0.62500000000000 24.305 > 13 52 Mg 0.57740191401966 0.75000000000000 0.62500000000000 24.305 > 13 53 Mg 0.42259808598034 0.25000000000000 0.37500000000000 24.305 > 14 54 Mg 0.92259808598034 0.25000000000000 0.37500000000000 24.305 > 14 55 Mg 0.42259808598034 0.25000000000000 0.87500000000000 24.305 > 14 56 Mg 0.92259808598034 0.25000000000000 0.87500000000000 24.305 > 14 57 Mg 0.17259808598034 0.25000000000000 0.12500000000000 24.305 > 15 58 Mg 0.67259808598034 0.25000000000000 0.12500000000000 24.305 > 15 59 Mg 0.17259808598034 0.25000000000000 0.62500000000000 24.305 > 15 60 Mg 0.67259808598034 0.25000000000000 0.62500000000000 24.305 > 15 61 Mg 0.32740191401966 0.75000000000000 0.37500000000000 24.305 > 16 62 Mg 0.82740191401966 0.75000000000000 0.37500000000000 24.305 > 16 63 Mg 0.32740191401966 0.75000000000000 0.87500000000000 24.305 > 16 64 Mg 0.82740191401966 0.75000000000000 0.87500000000000 24.305 > 16 *65 Ge 0.37500000000000 0.50000000000000 0.38407653413955 72.640 > 17 66 Ge 0.87500000000000 0.50000000000000 0.38407653413955 72.640 > 17 67 Ge 0.37500000000000 0.50000000000000 0.88407653413955 72.640 > 17 68 Ge 0.87500000000000 0.50000000000000 0.88407653413955 72.640 > 17 69 Ge 0.37500000000000 0.00000000000000 0.36592346586045 72.640 > 18 70 Ge 0.87500000000000 0.00000000000000 0.36592346586045 72.640 > 18 71 Ge 0.37500000000000 0.00000000000000 0.86592346586045 72.640 > 18 72 Ge 0.87500000000000 0.00000000000000 0.86592346586045 72.640 > 18 73 Ge 0.12500000000000 0.00000000000000 0.13407653413955 72.640 > 19 74 Ge 0.62500000000000 0.00000000000000 0.13407653413955 72.640 > 19 75 Ge 0.12500000000000 0.00000000000000 0.63407653413955 72.640 > 19 76 Ge 0.62500000000000 0.00000000000000 0.63407653413955 72.640 > 19 77 Ge 0.12500000000000 0.50000000000000 0.11592346586045 72.640 > 20 78 Ge 0.62500000000000 0.50000000000000 0.11592346586045 72.640 > 20 79 Ge 0.12500000000000 0.50000000000000 0.61592346586045 72.640 > 20 80 Ge 0.62500000000000 0.50000000000000 0.61592346586045 72.640 > 20 *81 N 0.49367588245538 0.41690122653117 0.33172373535993 14.007 > 21 82 N 0.99367588245538 0.41690122653117 0.33172373535993 14.007 > 21 83 N 0.49367588245538 0.41690122653117 0.83172373535993 14.007 > 21 84 N 0.99367588245538 0.41690122653117 0.83172373535993 14.007 > 21 *85 N 0.19181737842137 0.86326025871380 0.18619317970112 14.007 > 22 86 N 0.69181737842137 0.86326025871380 0.18619317970112 14.007 > 22 87 N 0.19181737842137 0.86326025871380 0.68619317970112 14.007 > 22 88 N 0.69181737842137 0.86326025871380 0.68619317970112 14.007 > 22 89 N 0.44181737842137 0.63673974128620 0.43619317970112 14.007 > 23 90 N 0.94181737842137 0.63673974128620 0.43619317970112 14.007 > 23 91 N 0.44181737842137 0.63673974128620 0.93619317970112 14.007 > 23 92 N 0.94181737842137 0.63673974128620 0.93619317970112 14.007 > 23 93 N 0.00632411754462 0.91690122653117 0.08172373535993 14.007 > 24 94 N 0.50632411754462 0.91690122653117 0.08172373535993 14.007 > 24 95 N 0.00632411754462 0.91690122653117 0.58172373535993 14.007 > 24 96 N 0.50632411754462 0.91690122653117 0.58172373535993 14.007 > 24 97 N 0.24367588245538 0.08309877346883 0.08172373535993 14.007 > 25 98 N 0.74367588245538 0.08309877346883 0.08172373535993 14.007 > 25 99 N 0.24367588245538 0.08309877346883 0.58172373535993 14.007 > 25 100 N 0.74367588245538 0.08309877346883 0.58172373535993 14.007 > 25 101 N 0.24367588245538 0.41690122653117 0.16827626464007 14.007 > 26 102 N 0.74367588245538 0.41690122653117 0.16827626464007 14.007 > 26 103 N 0.24367588245538 0.41690122653117 0.66827626464007 14.007 > 26 104 N 0.74367588245538 0.41690122653117 0.66827626464007 14.007 > 26 105 N 0.49367588245538 0.08309877346883 0.41827626464007 14.007 > 27 106 N 0.99367588245538 0.08309877346883 0.41827626464007 14.007 > 27 107 N 0.49367588245538 0.08309877346883 0.91827626464007 14.007 > 27 108 N 0.99367588245538 0.08309877346883 0.91827626464007 14.007 > 27 109 N 0.00632411754462 0.58309877346883 0.16827626464007 14.007 > 28 110 N 0.50632411754462 0.58309877346883 0.16827626464007 14.007 > 28 111 N 0.00632411754462 0.58309877346883 0.66827626464007 14.007 > 28 112 N 0.50632411754462 0.58309877346883 0.66827626464007 14.007 > 28 113 N 0.44181737842137 0.86326025871380 0.31380682029888 14.007 > 29 114 N 0.94181737842137 0.86326025871380 0.31380682029888 14.007 > 29 115 N 0.44181737842137 0.86326025871380 0.81380682029888 14.007 > 29 116 N 0.94181737842137 0.86326025871380 0.81380682029888 14.007 > 29 117 N 0.25632411754462 0.58309877346883 0.33172373535993 14.007 > 30 118 N 0.75632411754462 0.58309877346883 0.33172373535993 14.007 > 30 119 N 0.25632411754462 0.58309877346883 0.83172373535993 14.007 > 30 120 N 0.75632411754462 0.58309877346883 0.83172373535993 14.007 > 30 121 N 0.30818262157863 0.13673974128620 0.31380682029888 14.007 > 31 122 N 0.80818262157863 0.13673974128620 0.31380682029888 14.007 > 31 123 N 0.30818262157863 0.13673974128620 0.81380682029888 14.007 > 31 124 N 0.80818262157863 0.13673974128620 0.81380682029888 14.007 > 31 125 N 0.19181737842137 0.63673974128620 0.06380682029888 14.007 > 32 126 N 0.69181737842137 0.63673974128620 0.06380682029888 14.007 > 32 127 N 0.19181737842137 0.63673974128620 0.56380682029888 14.007 > 32 128 N 0.69181737842137 0.63673974128620 0.56380682029888 14.007 > 32 129 N 0.30818262157863 0.36326025871380 0.43619317970112 14.007 > 33 130 N 0.80818262157863 0.36326025871380 0.43619317970112 14.007 > 33 131 N 0.30818262157863 0.36326025871380 0.93619317970112 14.007 > 33 132 N 0.80818262157863 0.36326025871380 0.93619317970112 14.007 > 33 133 N 0.05818262157863 0.13673974128620 0.18619317970112 14.007 > 34 134 N 0.55818262157863 0.13673974128620 0.18619317970112 14.007 > 34 135 N 0.05818262157863 0.13673974128620 0.68619317970112 14.007 > 34 136 N 0.55818262157863 0.13673974128620 0.68619317970112 14.007 > 34 137 N 0.05818262157863 0.36326025871380 0.06380682029888 14.007 > 35 138 N 0.55818262157863 0.36326025871380 0.06380682029888 14.007 > 35 139 N 0.05818262157863 0.36326025871380 0.56380682029888 14.007 > 35 140 N 0.55818262157863 0.36326025871380 0.56380682029888 14.007 > 35 141 N 0.25632411754462 0.91690122653117 0.41827626464007 14.007 > 36 142 N 0.75632411754462 0.91690122653117 0.41827626464007 14.007 > 36 143 N 0.25632411754462 0.91690122653117 0.91827626464007 14.007 > 36 144 N 0.75632411754462 0.91690122653117 0.91827626464007 14.007 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.9243776 0.0000000 0.0000000 0.0000000 6.1835402 0.0000000 0.0000000 0.0000000 6.0075904 -------------------------- Born effective charges -------------------------- 1 Sr 2.7680261 0.0281168 -0.0000000 0.0818328 1.7720201 -0.0000000 -0.0000000 0.0000000 2.6495617 2 Sr 2.3116769 0.1364761 0.2030347 0.1939644 2.6150129 -0.1786830 0.1163134 -0.1633318 2.4109443 3 Sr 2.3116769 -0.1364761 0.2030347 -0.1939644 2.6150129 0.1786830 0.1163134 0.1633318 2.4109443 4 Sr 2.3116769 0.1364761 0.2030347 0.1939644 2.6150129 -0.1786830 0.1163134 -0.1633318 2.4109443 5 Sr 2.3116769 -0.1364761 -0.2030347 -0.1939644 2.6150129 -0.1786830 -0.1163134 -0.1633318 2.4109443 6 Sr 2.7680261 -0.0281168 -0.0000000 -0.0818328 1.7720201 -0.0000000 -0.0000000 0.0000000 2.6495617 7 Sr 2.3116769 0.1364761 -0.2030347 0.1939644 2.6150129 0.1786830 -0.1163134 0.1633318 2.4109443 8 Sr 2.3116769 -0.1364761 0.2030347 -0.1939644 2.6150129 0.1786830 0.1163134 0.1633318 2.4109443 9 Sr 2.7680261 0.0281168 -0.0000000 0.0818328 1.7720201 -0.0000000 -0.0000000 0.0000000 2.6495617 10 Sr 2.3116769 -0.1364761 -0.2030347 -0.1939644 2.6150129 -0.1786830 -0.1163134 -0.1633318 2.4109443 11 Sr 2.3116769 0.1364761 -0.2030347 0.1939644 2.6150129 0.1786830 -0.1163134 0.1633318 2.4109443 12 Sr 2.7680261 -0.0281168 -0.0000000 -0.0818328 1.7720201 -0.0000000 -0.0000000 0.0000000 2.6495617 13 Mg 1.1358243 -0.0000000 -0.0000000 -0.0000000 2.1070973 0.1322021 -0.0000000 0.1556084 1.1339732 14 Mg 1.1358243 -0.0000000 -0.0000000 -0.0000000 2.1070973 0.1322021 -0.0000000 0.1556084 1.1339732 15 Mg 1.1358243 -0.0000000 -0.0000000 -0.0000000 2.1070973 -0.1322021 -0.0000000 -0.1556084 1.1339732 16 Mg 1.1358243 -0.0000000 -0.0000000 -0.0000000 2.1070973 -0.1322021 -0.0000000 -0.1556084 1.1339732 17 Ge 2.6750194 0.1028314 -0.0000000 -0.0560219 3.0185903 -0.0000000 -0.0000000 0.0000000 2.0881799 18 Ge 2.6750194 -0.1028314 -0.0000000 0.0560219 3.0185903 -0.0000000 -0.0000000 0.0000000 2.0881799 19 Ge 2.6750194 -0.1028314 -0.0000000 0.0560219 3.0185903 -0.0000000 -0.0000000 0.0000000 2.0881799 20 Ge 2.6750194 0.1028314 -0.0000000 -0.0560219 3.0185903 -0.0000000 -0.0000000 0.0000000 2.0881799 21 N -3.0218103 0.1267797 0.5153085 0.3237498 -2.8156115 -0.3236896 0.5387473 -0.3272666 -2.7233179 22 N -2.5793015 0.4428367 -0.3121448 0.3797722 -3.2482553 0.2914623 -0.2577317 0.2903777 -2.6234838 23 N -2.5793015 -0.4428367 -0.3121448 -0.3797722 -3.2482553 -0.2914623 -0.2577317 -0.2903777 -2.6234838 24 N -3.0218103 -0.1267797 -0.5153085 -0.3237498 -2.8156115 -0.3236896 -0.5387473 -0.3272666 -2.7233179 25 N -3.0218103 -0.1267797 0.5153085 -0.3237498 -2.8156115 0.3236896 0.5387473 0.3272666 -2.7233179 26 N -3.0218103 0.1267797 -0.5153085 0.3237498 -2.8156115 0.3236896 -0.5387473 0.3272666 -2.7233179 27 N -3.0218103 -0.1267797 -0.5153085 -0.3237498 -2.8156115 -0.3236896 -0.5387473 -0.3272666 -2.7233179 28 N -3.0218103 0.1267797 0.5153085 0.3237498 -2.8156115 -0.3236896 0.5387473 -0.3272666 -2.7233179 29 N -2.5793015 0.4428367 0.3121448 0.3797722 -3.2482553 -0.2914623 0.2577317 -0.2903777 -2.6234838 30 N -3.0218103 0.1267797 -0.5153085 0.3237498 -2.8156115 0.3236896 -0.5387473 0.3272666 -2.7233179 31 N -2.5793015 0.4428367 -0.3121448 0.3797722 -3.2482553 0.2914623 -0.2577317 0.2903777 -2.6234838 32 N -2.5793015 -0.4428367 0.3121448 -0.3797722 -3.2482553 0.2914623 0.2577317 0.2903777 -2.6234838 33 N -2.5793015 -0.4428367 0.3121448 -0.3797722 -3.2482553 0.2914623 0.2577317 0.2903777 -2.6234838 34 N -2.5793015 0.4428367 0.3121448 0.3797722 -3.2482553 -0.2914623 0.2577317 -0.2903777 -2.6234838 35 N -2.5793015 -0.4428367 -0.3121448 -0.3797722 -3.2482553 -0.2914623 -0.2577317 -0.2903777 -2.6234838 36 N -3.0218103 -0.1267797 0.5153085 -0.3237498 -2.8156115 0.3236896 0.5387473 0.3272666 -2.7233179 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3061 Number of blocks in projector: 3061 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (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: 660 / 660 (1) 153 eigenvectors found. (1) Complementary block size: 17 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 636 Use submatrix version of eigh solver. (1) Block: 500 / 636 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 636 / 636 (1) 130 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 628 Use submatrix version of eigh solver. (1) Block: 500 / 628 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 628 / 628 (1) 122 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 379 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 379 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 379 Use standard eigh solver. Tree of FC basis block matrices: - (3061, 3019), data: False |-- (379, 373), data: True |-- (379, 373), data: True |-- (379, 373), data: True |-- (628, 622), data: False |-- (628, 6), data: (628, 12) @ (12, 6) |-- (128, 122), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (636, 628), data: False |-- (636, 6), data: (636, 14) @ (14, 6) |-- (136, 130), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (660, 650), data: False |-- (660, 7), data: (660, 17) @ (17, 7) |-- (160, 153), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 1.157 Solver_block: 200 / 560 - Time: 1.123 Solver_block: 300 / 560 - Time: 1.095 Solver_block: 400 / 560 - Time: 1.092 Solver_block: 500 / 560 - Time: 1.111 Solver_block: 560 / 560 - Time: 0.648 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.596 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3061 Number of blocks in projector: 3061 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (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: 660 / 660 (1) 153 eigenvectors found. (1) Complementary block size: 17 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 636 Use submatrix version of eigh solver. (1) Block: 500 / 636 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 636 / 636 (1) 130 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 628 Use submatrix version of eigh solver. (1) Block: 500 / 628 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 628 / 628 (1) 122 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 379 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 379 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 379 Use standard eigh solver. Tree of FC basis block matrices: - (3061, 3019), data: False |-- (379, 373), data: True |-- (379, 373), data: True |-- (379, 373), data: True |-- (628, 622), data: False |-- (628, 6), data: (628, 12) @ (12, 6) |-- (128, 122), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (636, 628), data: False |-- (636, 6), data: (636, 14) @ (14, 6) |-- (136, 130), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (660, 650), data: False |-- (660, 7), data: (660, 17) @ (17, 7) |-- (160, 153), 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 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 17:40:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:40:44]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnna (52) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.918546240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.311085700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.543667290000000 Atomic positions (fractional): 1 Sr 0.75000000000000 0.00000000000000 0.40720825587894 87.620 2 Sr 0.11253116813012 0.84677000469694 0.90930476450177 87.620 3 Sr 0.38746883186988 0.34677000469695 0.59069523549823 87.620 4 Sr 0.88746883186988 0.15322999530306 0.09069523549823 87.620 5 Sr 0.88746883186988 0.34677000469695 0.40930476450177 87.620 6 Sr 0.75000000000000 0.50000000000000 0.09279174412106 87.620 7 Sr 0.38746883186988 0.15322999530306 0.90930476450177 87.620 8 Sr 0.61253116813012 0.65322999530306 0.40930476450177 87.620 9 Sr 0.25000000000000 0.00000000000000 0.59279174412106 87.620 10 Sr 0.11253116813012 0.65322999530306 0.59069523549823 87.620 11 Sr 0.61253116813012 0.84677000469694 0.09069523549823 87.620 12 Sr 0.25000000000000 0.50000000000000 0.90720825587894 87.620 13 Mg 0.15480382803931 0.75000000000000 0.25000000000000 24.305 14 Mg 0.84519617196069 0.25000000000000 0.75000000000000 24.305 15 Mg 0.34519617196069 0.25000000000000 0.25000000000000 24.305 16 Mg 0.65480382803931 0.75000000000000 0.75000000000000 24.305 17 Ge 0.75000000000000 0.50000000000000 0.76815306827910 72.640 18 Ge 0.75000000000000 0.00000000000000 0.73184693172090 72.640 19 Ge 0.25000000000000 0.00000000000000 0.26815306827910 72.640 20 Ge 0.25000000000000 0.50000000000000 0.23184693172090 72.640 21 N 0.98735176491076 0.41690122653117 0.66344747071986 14.007 22 N 0.38363475684274 0.86326025871380 0.37238635940224 14.007 23 N 0.88363475684274 0.63673974128620 0.87238635940223 14.007 24 N 0.01264823508924 0.91690122653117 0.16344747071986 14.007 25 N 0.48735176491076 0.08309877346883 0.16344747071986 14.007 26 N 0.48735176491076 0.41690122653117 0.33655252928014 14.007 27 N 0.98735176491076 0.08309877346883 0.83655252928014 14.007 28 N 0.01264823508924 0.58309877346883 0.33655252928014 14.007 29 N 0.88363475684274 0.86326025871380 0.62761364059777 14.007 30 N 0.51264823508924 0.58309877346883 0.66344747071986 14.007 31 N 0.61636524315726 0.13673974128620 0.62761364059777 14.007 32 N 0.38363475684274 0.63673974128620 0.12761364059777 14.007 33 N 0.61636524315726 0.36326025871380 0.87238635940223 14.007 34 N 0.11636524315726 0.13673974128620 0.37238635940224 14.007 35 N 0.11636524315726 0.36326025871380 0.12761364059777 14.007 36 N 0.51264823508924 0.91690122653117 0.83655252928014 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.837092480000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.311085700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.087334580000000 Atomic positions (fractional): 1 Sr 0.37500000000000 0.00000000000000 0.20360412793947 87.620 > 1 2 Sr 0.87500000000000 0.00000000000000 0.20360412793947 87.620 > 1 3 Sr 0.37500000000000 0.00000000000000 0.70360412793947 87.620 > 1 4 Sr 0.87500000000000 0.00000000000000 0.70360412793947 87.620 > 1 5 Sr 0.05626558406506 0.84677000469694 0.45465238225089 87.620 > 5 6 Sr 0.55626558406506 0.84677000469694 0.45465238225089 87.620 > 5 7 Sr 0.05626558406506 0.84677000469694 0.95465238225089 87.620 > 5 8 Sr 0.55626558406506 0.84677000469694 0.95465238225089 87.620 > 5 9 Sr 0.19373441593494 0.34677000469695 0.29534761774911 87.620 > 9 10 Sr 0.69373441593494 0.34677000469695 0.29534761774911 87.620 > 9 11 Sr 0.19373441593494 0.34677000469695 0.79534761774911 87.620 > 9 12 Sr 0.69373441593494 0.34677000469695 0.79534761774911 87.620 > 9 13 Sr 0.44373441593494 0.15322999530306 0.04534761774911 87.620 > 13 14 Sr 0.94373441593494 0.15322999530306 0.04534761774911 87.620 > 13 15 Sr 0.44373441593494 0.15322999530306 0.54534761774911 87.620 > 13 16 Sr 0.94373441593494 0.15322999530306 0.54534761774911 87.620 > 13 17 Sr 0.44373441593494 0.34677000469695 0.20465238225089 87.620 > 17 18 Sr 0.94373441593494 0.34677000469695 0.20465238225089 87.620 > 17 19 Sr 0.44373441593494 0.34677000469695 0.70465238225089 87.620 > 17 20 Sr 0.94373441593494 0.34677000469695 0.70465238225089 87.620 > 17 21 Sr 0.37500000000000 0.50000000000000 0.04639587206053 87.620 > 21 22 Sr 0.87500000000000 0.50000000000000 0.04639587206053 87.620 > 21 23 Sr 0.37500000000000 0.50000000000000 0.54639587206053 87.620 > 21 24 Sr 0.87500000000000 0.50000000000000 0.54639587206053 87.620 > 21 25 Sr 0.19373441593494 0.15322999530306 0.45465238225089 87.620 > 25 26 Sr 0.69373441593494 0.15322999530306 0.45465238225089 87.620 > 25 27 Sr 0.19373441593494 0.15322999530306 0.95465238225089 87.620 > 25 28 Sr 0.69373441593494 0.15322999530306 0.95465238225089 87.620 > 25 29 Sr 0.30626558406506 0.65322999530306 0.20465238225089 87.620 > 29 30 Sr 0.80626558406506 0.65322999530306 0.20465238225089 87.620 > 29 31 Sr 0.30626558406506 0.65322999530306 0.70465238225089 87.620 > 29 32 Sr 0.80626558406506 0.65322999530306 0.70465238225089 87.620 > 29 33 Sr 0.12500000000000 0.00000000000000 0.29639587206053 87.620 > 33 34 Sr 0.62500000000000 0.00000000000000 0.29639587206053 87.620 > 33 35 Sr 0.12500000000000 0.00000000000000 0.79639587206053 87.620 > 33 36 Sr 0.62500000000000 0.00000000000000 0.79639587206053 87.620 > 33 37 Sr 0.05626558406506 0.65322999530306 0.29534761774911 87.620 > 37 38 Sr 0.55626558406506 0.65322999530306 0.29534761774911 87.620 > 37 39 Sr 0.05626558406506 0.65322999530306 0.79534761774911 87.620 > 37 40 Sr 0.55626558406506 0.65322999530306 0.79534761774911 87.620 > 37 41 Sr 0.30626558406506 0.84677000469694 0.04534761774911 87.620 > 41 42 Sr 0.80626558406506 0.84677000469694 0.04534761774911 87.620 > 41 43 Sr 0.30626558406506 0.84677000469694 0.54534761774911 87.620 > 41 44 Sr 0.80626558406506 0.84677000469694 0.54534761774911 87.620 > 41 45 Sr 0.12500000000000 0.50000000000000 0.45360412793947 87.620 > 45 46 Sr 0.62500000000000 0.50000000000000 0.45360412793947 87.620 > 45 47 Sr 0.12500000000000 0.50000000000000 0.95360412793947 87.620 > 45 48 Sr 0.62500000000000 0.50000000000000 0.95360412793947 87.620 > 45 49 Mg 0.07740191401966 0.75000000000000 0.12500000000000 24.305 > 49 50 Mg 0.57740191401966 0.75000000000000 0.12500000000000 24.305 > 49 51 Mg 0.07740191401966 0.75000000000000 0.62500000000000 24.305 > 49 52 Mg 0.57740191401966 0.75000000000000 0.62500000000000 24.305 > 49 53 Mg 0.42259808598034 0.25000000000000 0.37500000000000 24.305 > 53 54 Mg 0.92259808598034 0.25000000000000 0.37500000000000 24.305 > 53 55 Mg 0.42259808598034 0.25000000000000 0.87500000000000 24.305 > 53 56 Mg 0.92259808598034 0.25000000000000 0.87500000000000 24.305 > 53 57 Mg 0.17259808598034 0.25000000000000 0.12500000000000 24.305 > 57 58 Mg 0.67259808598034 0.25000000000000 0.12500000000000 24.305 > 57 59 Mg 0.17259808598034 0.25000000000000 0.62500000000000 24.305 > 57 60 Mg 0.67259808598034 0.25000000000000 0.62500000000000 24.305 > 57 61 Mg 0.32740191401966 0.75000000000000 0.37500000000000 24.305 > 61 62 Mg 0.82740191401966 0.75000000000000 0.37500000000000 24.305 > 61 63 Mg 0.32740191401966 0.75000000000000 0.87500000000000 24.305 > 61 64 Mg 0.82740191401966 0.75000000000000 0.87500000000000 24.305 > 61 65 Ge 0.37500000000000 0.50000000000000 0.38407653413955 72.640 > 65 66 Ge 0.87500000000000 0.50000000000000 0.38407653413955 72.640 > 65 67 Ge 0.37500000000000 0.50000000000000 0.88407653413955 72.640 > 65 68 Ge 0.87500000000000 0.50000000000000 0.88407653413955 72.640 > 65 69 Ge 0.37500000000000 0.00000000000000 0.36592346586045 72.640 > 69 70 Ge 0.87500000000000 0.00000000000000 0.36592346586045 72.640 > 69 71 Ge 0.37500000000000 0.00000000000000 0.86592346586045 72.640 > 69 72 Ge 0.87500000000000 0.00000000000000 0.86592346586045 72.640 > 69 73 Ge 0.12500000000000 0.00000000000000 0.13407653413955 72.640 > 73 74 Ge 0.62500000000000 0.00000000000000 0.13407653413955 72.640 > 73 75 Ge 0.12500000000000 0.00000000000000 0.63407653413955 72.640 > 73 76 Ge 0.62500000000000 0.00000000000000 0.63407653413955 72.640 > 73 77 Ge 0.12500000000000 0.50000000000000 0.11592346586045 72.640 > 77 78 Ge 0.62500000000000 0.50000000000000 0.11592346586045 72.640 > 77 79 Ge 0.12500000000000 0.50000000000000 0.61592346586045 72.640 > 77 80 Ge 0.62500000000000 0.50000000000000 0.61592346586045 72.640 > 77 81 N 0.49367588245538 0.41690122653117 0.33172373535993 14.007 > 81 82 N 0.99367588245538 0.41690122653117 0.33172373535993 14.007 > 81 83 N 0.49367588245538 0.41690122653117 0.83172373535993 14.007 > 81 84 N 0.99367588245538 0.41690122653117 0.83172373535993 14.007 > 81 85 N 0.19181737842137 0.86326025871380 0.18619317970112 14.007 > 85 86 N 0.69181737842137 0.86326025871380 0.18619317970112 14.007 > 85 87 N 0.19181737842137 0.86326025871380 0.68619317970112 14.007 > 85 88 N 0.69181737842137 0.86326025871380 0.68619317970112 14.007 > 85 89 N 0.44181737842137 0.63673974128620 0.43619317970112 14.007 > 89 90 N 0.94181737842137 0.63673974128620 0.43619317970112 14.007 > 89 91 N 0.44181737842137 0.63673974128620 0.93619317970112 14.007 > 89 92 N 0.94181737842137 0.63673974128620 0.93619317970112 14.007 > 89 93 N 0.00632411754462 0.91690122653117 0.08172373535993 14.007 > 93 94 N 0.50632411754462 0.91690122653117 0.08172373535993 14.007 > 93 95 N 0.00632411754462 0.91690122653117 0.58172373535993 14.007 > 93 96 N 0.50632411754462 0.91690122653117 0.58172373535993 14.007 > 93 97 N 0.24367588245538 0.08309877346883 0.08172373535993 14.007 > 97 98 N 0.74367588245538 0.08309877346883 0.08172373535993 14.007 > 97 99 N 0.24367588245538 0.08309877346883 0.58172373535993 14.007 > 97 100 N 0.74367588245538 0.08309877346883 0.58172373535993 14.007 > 97 101 N 0.24367588245538 0.41690122653117 0.16827626464007 14.007 > 101 102 N 0.74367588245538 0.41690122653117 0.16827626464007 14.007 > 101 103 N 0.24367588245538 0.41690122653117 0.66827626464007 14.007 > 101 104 N 0.74367588245538 0.41690122653117 0.66827626464007 14.007 > 101 105 N 0.49367588245538 0.08309877346883 0.41827626464007 14.007 > 105 106 N 0.99367588245538 0.08309877346883 0.41827626464007 14.007 > 105 107 N 0.49367588245538 0.08309877346883 0.91827626464007 14.007 > 105 108 N 0.99367588245538 0.08309877346883 0.91827626464007 14.007 > 105 109 N 0.00632411754462 0.58309877346883 0.16827626464007 14.007 > 109 110 N 0.50632411754462 0.58309877346883 0.16827626464007 14.007 > 109 111 N 0.00632411754462 0.58309877346883 0.66827626464007 14.007 > 109 112 N 0.50632411754462 0.58309877346883 0.66827626464007 14.007 > 109 113 N 0.44181737842137 0.86326025871380 0.31380682029888 14.007 > 113 114 N 0.94181737842137 0.86326025871380 0.31380682029888 14.007 > 113 115 N 0.44181737842137 0.86326025871380 0.81380682029888 14.007 > 113 116 N 0.94181737842137 0.86326025871380 0.81380682029888 14.007 > 113 117 N 0.25632411754462 0.58309877346883 0.33172373535993 14.007 > 117 118 N 0.75632411754462 0.58309877346883 0.33172373535993 14.007 > 117 119 N 0.25632411754462 0.58309877346883 0.83172373535993 14.007 > 117 120 N 0.75632411754462 0.58309877346883 0.83172373535993 14.007 > 117 121 N 0.30818262157863 0.13673974128620 0.31380682029888 14.007 > 121 122 N 0.80818262157863 0.13673974128620 0.31380682029888 14.007 > 121 123 N 0.30818262157863 0.13673974128620 0.81380682029888 14.007 > 121 124 N 0.80818262157863 0.13673974128620 0.81380682029888 14.007 > 121 125 N 0.19181737842137 0.63673974128620 0.06380682029888 14.007 > 125 126 N 0.69181737842137 0.63673974128620 0.06380682029888 14.007 > 125 127 N 0.19181737842137 0.63673974128620 0.56380682029888 14.007 > 125 128 N 0.69181737842137 0.63673974128620 0.56380682029888 14.007 > 125 129 N 0.30818262157863 0.36326025871380 0.43619317970112 14.007 > 129 130 N 0.80818262157863 0.36326025871380 0.43619317970112 14.007 > 129 131 N 0.30818262157863 0.36326025871380 0.93619317970112 14.007 > 129 132 N 0.80818262157863 0.36326025871380 0.93619317970112 14.007 > 129 133 N 0.05818262157863 0.13673974128620 0.18619317970112 14.007 > 133 134 N 0.55818262157863 0.13673974128620 0.18619317970112 14.007 > 133 135 N 0.05818262157863 0.13673974128620 0.68619317970112 14.007 > 133 136 N 0.55818262157863 0.13673974128620 0.68619317970112 14.007 > 133 137 N 0.05818262157863 0.36326025871380 0.06380682029888 14.007 > 137 138 N 0.55818262157863 0.36326025871380 0.06380682029888 14.007 > 137 139 N 0.05818262157863 0.36326025871380 0.56380682029888 14.007 > 137 140 N 0.55818262157863 0.36326025871380 0.56380682029888 14.007 > 137 141 N 0.25632411754462 0.91690122653117 0.41827626464007 14.007 > 141 142 N 0.75632411754462 0.91690122653117 0.41827626464007 14.007 > 141 143 N 0.25632411754462 0.91690122653117 0.91827626464007 14.007 > 141 144 N 0.75632411754462 0.91690122653117 0.91827626464007 14.007 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.9243776 0.0000000 0.0000000 0.0000000 6.1835402 0.0000000 0.0000000 0.0000000 6.0075904 -------------------------- Born effective charges -------------------------- 1 Sr 2.7680261 0.0281168 -0.0000000 0.0818328 1.7720201 -0.0000000 -0.0000000 0.0000000 2.6495617 2 Sr 2.3116769 0.1364761 0.2030347 0.1939644 2.6150129 -0.1786830 0.1163134 -0.1633318 2.4109443 3 Sr 2.3116769 -0.1364761 0.2030347 -0.1939644 2.6150129 0.1786830 0.1163134 0.1633318 2.4109443 4 Sr 2.3116769 0.1364761 0.2030347 0.1939644 2.6150129 -0.1786830 0.1163134 -0.1633318 2.4109443 5 Sr 2.3116769 -0.1364761 -0.2030347 -0.1939644 2.6150129 -0.1786830 -0.1163134 -0.1633318 2.4109443 6 Sr 2.7680261 -0.0281168 -0.0000000 -0.0818328 1.7720201 -0.0000000 -0.0000000 0.0000000 2.6495617 7 Sr 2.3116769 0.1364761 -0.2030347 0.1939644 2.6150129 0.1786830 -0.1163134 0.1633318 2.4109443 8 Sr 2.3116769 -0.1364761 0.2030347 -0.1939644 2.6150129 0.1786830 0.1163134 0.1633318 2.4109443 9 Sr 2.7680261 0.0281168 -0.0000000 0.0818328 1.7720201 -0.0000000 -0.0000000 0.0000000 2.6495617 10 Sr 2.3116769 -0.1364761 -0.2030347 -0.1939644 2.6150129 -0.1786830 -0.1163134 -0.1633318 2.4109443 11 Sr 2.3116769 0.1364761 -0.2030347 0.1939644 2.6150129 0.1786830 -0.1163134 0.1633318 2.4109443 12 Sr 2.7680261 -0.0281168 -0.0000000 -0.0818328 1.7720201 -0.0000000 -0.0000000 0.0000000 2.6495617 13 Mg 1.1358243 -0.0000000 -0.0000000 -0.0000000 2.1070973 0.1322021 -0.0000000 0.1556084 1.1339732 14 Mg 1.1358243 -0.0000000 -0.0000000 -0.0000000 2.1070973 0.1322021 -0.0000000 0.1556084 1.1339732 15 Mg 1.1358243 -0.0000000 -0.0000000 -0.0000000 2.1070973 -0.1322021 -0.0000000 -0.1556084 1.1339732 16 Mg 1.1358243 -0.0000000 -0.0000000 -0.0000000 2.1070973 -0.1322021 -0.0000000 -0.1556084 1.1339732 17 Ge 2.6750194 0.1028314 -0.0000000 -0.0560219 3.0185903 -0.0000000 -0.0000000 0.0000000 2.0881799 18 Ge 2.6750194 -0.1028314 -0.0000000 0.0560219 3.0185903 -0.0000000 -0.0000000 0.0000000 2.0881799 19 Ge 2.6750194 -0.1028314 -0.0000000 0.0560219 3.0185903 -0.0000000 -0.0000000 0.0000000 2.0881799 20 Ge 2.6750194 0.1028314 -0.0000000 -0.0560219 3.0185903 -0.0000000 -0.0000000 0.0000000 2.0881799 21 N -3.0218103 0.1267797 0.5153085 0.3237498 -2.8156115 -0.3236896 0.5387473 -0.3272666 -2.7233179 22 N -2.5793015 0.4428367 -0.3121448 0.3797722 -3.2482553 0.2914623 -0.2577317 0.2903777 -2.6234838 23 N -2.5793015 -0.4428367 -0.3121448 -0.3797722 -3.2482553 -0.2914623 -0.2577317 -0.2903777 -2.6234838 24 N -3.0218103 -0.1267797 -0.5153085 -0.3237498 -2.8156115 -0.3236896 -0.5387473 -0.3272666 -2.7233179 25 N -3.0218103 -0.1267797 0.5153085 -0.3237498 -2.8156115 0.3236896 0.5387473 0.3272666 -2.7233179 26 N -3.0218103 0.1267797 -0.5153085 0.3237498 -2.8156115 0.3236896 -0.5387473 0.3272666 -2.7233179 27 N -3.0218103 -0.1267797 -0.5153085 -0.3237498 -2.8156115 -0.3236896 -0.5387473 -0.3272666 -2.7233179 28 N -3.0218103 0.1267797 0.5153085 0.3237498 -2.8156115 -0.3236896 0.5387473 -0.3272666 -2.7233179 29 N -2.5793015 0.4428367 0.3121448 0.3797722 -3.2482553 -0.2914623 0.2577317 -0.2903777 -2.6234838 30 N -3.0218103 0.1267797 -0.5153085 0.3237498 -2.8156115 0.3236896 -0.5387473 0.3272666 -2.7233179 31 N -2.5793015 0.4428367 -0.3121448 0.3797722 -3.2482553 0.2914623 -0.2577317 0.2903777 -2.6234838 32 N -2.5793015 -0.4428367 0.3121448 -0.3797722 -3.2482553 0.2914623 0.2577317 0.2903777 -2.6234838 33 N -2.5793015 -0.4428367 0.3121448 -0.3797722 -3.2482553 0.2914623 0.2577317 0.2903777 -2.6234838 34 N -2.5793015 0.4428367 0.3121448 0.3797722 -3.2482553 -0.2914623 0.2577317 -0.2903777 -2.6234838 35 N -2.5793015 -0.4428367 -0.3121448 -0.3797722 -3.2482553 -0.2914623 -0.2577317 -0.2903777 -2.6234838 36 N -3.0218103 -0.1267797 0.5153085 -0.3237498 -2.8156115 0.3236896 0.5387473 0.3272666 -2.7233179 ---------------------------------------------------------------------------- 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[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) 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 17:41:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:41:27]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnna (52) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.918546240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.311085700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.543667290000000 Atomic positions (fractional): 1 Sr 0.75000000000000 0.00000000000000 0.40720825587894 87.620 2 Sr 0.11253116813012 0.84677000469694 0.90930476450177 87.620 3 Sr 0.38746883186988 0.34677000469695 0.59069523549823 87.620 4 Sr 0.88746883186988 0.15322999530306 0.09069523549823 87.620 5 Sr 0.88746883186988 0.34677000469695 0.40930476450177 87.620 6 Sr 0.75000000000000 0.50000000000000 0.09279174412106 87.620 7 Sr 0.38746883186988 0.15322999530306 0.90930476450177 87.620 8 Sr 0.61253116813012 0.65322999530306 0.40930476450177 87.620 9 Sr 0.25000000000000 0.00000000000000 0.59279174412106 87.620 10 Sr 0.11253116813012 0.65322999530306 0.59069523549823 87.620 11 Sr 0.61253116813012 0.84677000469694 0.09069523549823 87.620 12 Sr 0.25000000000000 0.50000000000000 0.90720825587894 87.620 13 Mg 0.15480382803931 0.75000000000000 0.25000000000000 24.305 14 Mg 0.84519617196069 0.25000000000000 0.75000000000000 24.305 15 Mg 0.34519617196069 0.25000000000000 0.25000000000000 24.305 16 Mg 0.65480382803931 0.75000000000000 0.75000000000000 24.305 17 Ge 0.75000000000000 0.50000000000000 0.76815306827910 72.640 18 Ge 0.75000000000000 0.00000000000000 0.73184693172090 72.640 19 Ge 0.25000000000000 0.00000000000000 0.26815306827910 72.640 20 Ge 0.25000000000000 0.50000000000000 0.23184693172090 72.640 21 N 0.98735176491076 0.41690122653117 0.66344747071986 14.007 22 N 0.38363475684274 0.86326025871380 0.37238635940224 14.007 23 N 0.88363475684274 0.63673974128620 0.87238635940223 14.007 24 N 0.01264823508924 0.91690122653117 0.16344747071986 14.007 25 N 0.48735176491076 0.08309877346883 0.16344747071986 14.007 26 N 0.48735176491076 0.41690122653117 0.33655252928014 14.007 27 N 0.98735176491076 0.08309877346883 0.83655252928014 14.007 28 N 0.01264823508924 0.58309877346883 0.33655252928014 14.007 29 N 0.88363475684274 0.86326025871380 0.62761364059777 14.007 30 N 0.51264823508924 0.58309877346883 0.66344747071986 14.007 31 N 0.61636524315726 0.13673974128620 0.62761364059777 14.007 32 N 0.38363475684274 0.63673974128620 0.12761364059777 14.007 33 N 0.61636524315726 0.36326025871380 0.87238635940223 14.007 34 N 0.11636524315726 0.13673974128620 0.37238635940224 14.007 35 N 0.11636524315726 0.36326025871380 0.12761364059777 14.007 36 N 0.51264823508924 0.91690122653117 0.83655252928014 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.837092480000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.311085700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.087334580000000 Atomic positions (fractional): 1 Sr 0.37500000000000 0.00000000000000 0.20360412793947 87.620 > 1 2 Sr 0.87500000000000 0.00000000000000 0.20360412793947 87.620 > 1 3 Sr 0.37500000000000 0.00000000000000 0.70360412793947 87.620 > 1 4 Sr 0.87500000000000 0.00000000000000 0.70360412793947 87.620 > 1 5 Sr 0.05626558406506 0.84677000469694 0.45465238225089 87.620 > 5 6 Sr 0.55626558406506 0.84677000469694 0.45465238225089 87.620 > 5 7 Sr 0.05626558406506 0.84677000469694 0.95465238225089 87.620 > 5 8 Sr 0.55626558406506 0.84677000469694 0.95465238225089 87.620 > 5 9 Sr 0.19373441593494 0.34677000469695 0.29534761774911 87.620 > 9 10 Sr 0.69373441593494 0.34677000469695 0.29534761774911 87.620 > 9 11 Sr 0.19373441593494 0.34677000469695 0.79534761774911 87.620 > 9 12 Sr 0.69373441593494 0.34677000469695 0.79534761774911 87.620 > 9 13 Sr 0.44373441593494 0.15322999530306 0.04534761774911 87.620 > 13 14 Sr 0.94373441593494 0.15322999530306 0.04534761774911 87.620 > 13 15 Sr 0.44373441593494 0.15322999530306 0.54534761774911 87.620 > 13 16 Sr 0.94373441593494 0.15322999530306 0.54534761774911 87.620 > 13 17 Sr 0.44373441593494 0.34677000469695 0.20465238225089 87.620 > 17 18 Sr 0.94373441593494 0.34677000469695 0.20465238225089 87.620 > 17 19 Sr 0.44373441593494 0.34677000469695 0.70465238225089 87.620 > 17 20 Sr 0.94373441593494 0.34677000469695 0.70465238225089 87.620 > 17 21 Sr 0.37500000000000 0.50000000000000 0.04639587206053 87.620 > 21 22 Sr 0.87500000000000 0.50000000000000 0.04639587206053 87.620 > 21 23 Sr 0.37500000000000 0.50000000000000 0.54639587206053 87.620 > 21 24 Sr 0.87500000000000 0.50000000000000 0.54639587206053 87.620 > 21 25 Sr 0.19373441593494 0.15322999530306 0.45465238225089 87.620 > 25 26 Sr 0.69373441593494 0.15322999530306 0.45465238225089 87.620 > 25 27 Sr 0.19373441593494 0.15322999530306 0.95465238225089 87.620 > 25 28 Sr 0.69373441593494 0.15322999530306 0.95465238225089 87.620 > 25 29 Sr 0.30626558406506 0.65322999530306 0.20465238225089 87.620 > 29 30 Sr 0.80626558406506 0.65322999530306 0.20465238225089 87.620 > 29 31 Sr 0.30626558406506 0.65322999530306 0.70465238225089 87.620 > 29 32 Sr 0.80626558406506 0.65322999530306 0.70465238225089 87.620 > 29 33 Sr 0.12500000000000 0.00000000000000 0.29639587206053 87.620 > 33 34 Sr 0.62500000000000 0.00000000000000 0.29639587206053 87.620 > 33 35 Sr 0.12500000000000 0.00000000000000 0.79639587206053 87.620 > 33 36 Sr 0.62500000000000 0.00000000000000 0.79639587206053 87.620 > 33 37 Sr 0.05626558406506 0.65322999530306 0.29534761774911 87.620 > 37 38 Sr 0.55626558406506 0.65322999530306 0.29534761774911 87.620 > 37 39 Sr 0.05626558406506 0.65322999530306 0.79534761774911 87.620 > 37 40 Sr 0.55626558406506 0.65322999530306 0.79534761774911 87.620 > 37 41 Sr 0.30626558406506 0.84677000469694 0.04534761774911 87.620 > 41 42 Sr 0.80626558406506 0.84677000469694 0.04534761774911 87.620 > 41 43 Sr 0.30626558406506 0.84677000469694 0.54534761774911 87.620 > 41 44 Sr 0.80626558406506 0.84677000469694 0.54534761774911 87.620 > 41 45 Sr 0.12500000000000 0.50000000000000 0.45360412793947 87.620 > 45 46 Sr 0.62500000000000 0.50000000000000 0.45360412793947 87.620 > 45 47 Sr 0.12500000000000 0.50000000000000 0.95360412793947 87.620 > 45 48 Sr 0.62500000000000 0.50000000000000 0.95360412793947 87.620 > 45 49 Mg 0.07740191401966 0.75000000000000 0.12500000000000 24.305 > 49 50 Mg 0.57740191401966 0.75000000000000 0.12500000000000 24.305 > 49 51 Mg 0.07740191401966 0.75000000000000 0.62500000000000 24.305 > 49 52 Mg 0.57740191401966 0.75000000000000 0.62500000000000 24.305 > 49 53 Mg 0.42259808598034 0.25000000000000 0.37500000000000 24.305 > 53 54 Mg 0.92259808598034 0.25000000000000 0.37500000000000 24.305 > 53 55 Mg 0.42259808598034 0.25000000000000 0.87500000000000 24.305 > 53 56 Mg 0.92259808598034 0.25000000000000 0.87500000000000 24.305 > 53 57 Mg 0.17259808598034 0.25000000000000 0.12500000000000 24.305 > 57 58 Mg 0.67259808598034 0.25000000000000 0.12500000000000 24.305 > 57 59 Mg 0.17259808598034 0.25000000000000 0.62500000000000 24.305 > 57 60 Mg 0.67259808598034 0.25000000000000 0.62500000000000 24.305 > 57 61 Mg 0.32740191401966 0.75000000000000 0.37500000000000 24.305 > 61 62 Mg 0.82740191401966 0.75000000000000 0.37500000000000 24.305 > 61 63 Mg 0.32740191401966 0.75000000000000 0.87500000000000 24.305 > 61 64 Mg 0.82740191401966 0.75000000000000 0.87500000000000 24.305 > 61 65 Ge 0.37500000000000 0.50000000000000 0.38407653413955 72.640 > 65 66 Ge 0.87500000000000 0.50000000000000 0.38407653413955 72.640 > 65 67 Ge 0.37500000000000 0.50000000000000 0.88407653413955 72.640 > 65 68 Ge 0.87500000000000 0.50000000000000 0.88407653413955 72.640 > 65 69 Ge 0.37500000000000 0.00000000000000 0.36592346586045 72.640 > 69 70 Ge 0.87500000000000 0.00000000000000 0.36592346586045 72.640 > 69 71 Ge 0.37500000000000 0.00000000000000 0.86592346586045 72.640 > 69 72 Ge 0.87500000000000 0.00000000000000 0.86592346586045 72.640 > 69 73 Ge 0.12500000000000 0.00000000000000 0.13407653413955 72.640 > 73 74 Ge 0.62500000000000 0.00000000000000 0.13407653413955 72.640 > 73 75 Ge 0.12500000000000 0.00000000000000 0.63407653413955 72.640 > 73 76 Ge 0.62500000000000 0.00000000000000 0.63407653413955 72.640 > 73 77 Ge 0.12500000000000 0.50000000000000 0.11592346586045 72.640 > 77 78 Ge 0.62500000000000 0.50000000000000 0.11592346586045 72.640 > 77 79 Ge 0.12500000000000 0.50000000000000 0.61592346586045 72.640 > 77 80 Ge 0.62500000000000 0.50000000000000 0.61592346586045 72.640 > 77 81 N 0.49367588245538 0.41690122653117 0.33172373535993 14.007 > 81 82 N 0.99367588245538 0.41690122653117 0.33172373535993 14.007 > 81 83 N 0.49367588245538 0.41690122653117 0.83172373535993 14.007 > 81 84 N 0.99367588245538 0.41690122653117 0.83172373535993 14.007 > 81 85 N 0.19181737842137 0.86326025871380 0.18619317970112 14.007 > 85 86 N 0.69181737842137 0.86326025871380 0.18619317970112 14.007 > 85 87 N 0.19181737842137 0.86326025871380 0.68619317970112 14.007 > 85 88 N 0.69181737842137 0.86326025871380 0.68619317970112 14.007 > 85 89 N 0.44181737842137 0.63673974128620 0.43619317970112 14.007 > 89 90 N 0.94181737842137 0.63673974128620 0.43619317970112 14.007 > 89 91 N 0.44181737842137 0.63673974128620 0.93619317970112 14.007 > 89 92 N 0.94181737842137 0.63673974128620 0.93619317970112 14.007 > 89 93 N 0.00632411754462 0.91690122653117 0.08172373535993 14.007 > 93 94 N 0.50632411754462 0.91690122653117 0.08172373535993 14.007 > 93 95 N 0.00632411754462 0.91690122653117 0.58172373535993 14.007 > 93 96 N 0.50632411754462 0.91690122653117 0.58172373535993 14.007 > 93 97 N 0.24367588245538 0.08309877346883 0.08172373535993 14.007 > 97 98 N 0.74367588245538 0.08309877346883 0.08172373535993 14.007 > 97 99 N 0.24367588245538 0.08309877346883 0.58172373535993 14.007 > 97 100 N 0.74367588245538 0.08309877346883 0.58172373535993 14.007 > 97 101 N 0.24367588245538 0.41690122653117 0.16827626464007 14.007 > 101 102 N 0.74367588245538 0.41690122653117 0.16827626464007 14.007 > 101 103 N 0.24367588245538 0.41690122653117 0.66827626464007 14.007 > 101 104 N 0.74367588245538 0.41690122653117 0.66827626464007 14.007 > 101 105 N 0.49367588245538 0.08309877346883 0.41827626464007 14.007 > 105 106 N 0.99367588245538 0.08309877346883 0.41827626464007 14.007 > 105 107 N 0.49367588245538 0.08309877346883 0.91827626464007 14.007 > 105 108 N 0.99367588245538 0.08309877346883 0.91827626464007 14.007 > 105 109 N 0.00632411754462 0.58309877346883 0.16827626464007 14.007 > 109 110 N 0.50632411754462 0.58309877346883 0.16827626464007 14.007 > 109 111 N 0.00632411754462 0.58309877346883 0.66827626464007 14.007 > 109 112 N 0.50632411754462 0.58309877346883 0.66827626464007 14.007 > 109 113 N 0.44181737842137 0.86326025871380 0.31380682029888 14.007 > 113 114 N 0.94181737842137 0.86326025871380 0.31380682029888 14.007 > 113 115 N 0.44181737842137 0.86326025871380 0.81380682029888 14.007 > 113 116 N 0.94181737842137 0.86326025871380 0.81380682029888 14.007 > 113 117 N 0.25632411754462 0.58309877346883 0.33172373535993 14.007 > 117 118 N 0.75632411754462 0.58309877346883 0.33172373535993 14.007 > 117 119 N 0.25632411754462 0.58309877346883 0.83172373535993 14.007 > 117 120 N 0.75632411754462 0.58309877346883 0.83172373535993 14.007 > 117 121 N 0.30818262157863 0.13673974128620 0.31380682029888 14.007 > 121 122 N 0.80818262157863 0.13673974128620 0.31380682029888 14.007 > 121 123 N 0.30818262157863 0.13673974128620 0.81380682029888 14.007 > 121 124 N 0.80818262157863 0.13673974128620 0.81380682029888 14.007 > 121 125 N 0.19181737842137 0.63673974128620 0.06380682029888 14.007 > 125 126 N 0.69181737842137 0.63673974128620 0.06380682029888 14.007 > 125 127 N 0.19181737842137 0.63673974128620 0.56380682029888 14.007 > 125 128 N 0.69181737842137 0.63673974128620 0.56380682029888 14.007 > 125 129 N 0.30818262157863 0.36326025871380 0.43619317970112 14.007 > 129 130 N 0.80818262157863 0.36326025871380 0.43619317970112 14.007 > 129 131 N 0.30818262157863 0.36326025871380 0.93619317970112 14.007 > 129 132 N 0.80818262157863 0.36326025871380 0.93619317970112 14.007 > 129 133 N 0.05818262157863 0.13673974128620 0.18619317970112 14.007 > 133 134 N 0.55818262157863 0.13673974128620 0.18619317970112 14.007 > 133 135 N 0.05818262157863 0.13673974128620 0.68619317970112 14.007 > 133 136 N 0.55818262157863 0.13673974128620 0.68619317970112 14.007 > 133 137 N 0.05818262157863 0.36326025871380 0.06380682029888 14.007 > 137 138 N 0.55818262157863 0.36326025871380 0.06380682029888 14.007 > 137 139 N 0.05818262157863 0.36326025871380 0.56380682029888 14.007 > 137 140 N 0.55818262157863 0.36326025871380 0.56380682029888 14.007 > 137 141 N 0.25632411754462 0.91690122653117 0.41827626464007 14.007 > 141 142 N 0.75632411754462 0.91690122653117 0.41827626464007 14.007 > 141 143 N 0.25632411754462 0.91690122653117 0.91827626464007 14.007 > 141 144 N 0.75632411754462 0.91690122653117 0.91827626464007 14.007 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.9243776 0.0000000 0.0000000 0.0000000 6.1835402 0.0000000 0.0000000 0.0000000 6.0075904 -------------------------- Born effective charges -------------------------- 1 Sr 2.7680261 0.0281168 -0.0000000 0.0818328 1.7720201 -0.0000000 -0.0000000 0.0000000 2.6495617 2 Sr 2.3116769 0.1364761 0.2030347 0.1939644 2.6150129 -0.1786830 0.1163134 -0.1633318 2.4109443 3 Sr 2.3116769 -0.1364761 0.2030347 -0.1939644 2.6150129 0.1786830 0.1163134 0.1633318 2.4109443 4 Sr 2.3116769 0.1364761 0.2030347 0.1939644 2.6150129 -0.1786830 0.1163134 -0.1633318 2.4109443 5 Sr 2.3116769 -0.1364761 -0.2030347 -0.1939644 2.6150129 -0.1786830 -0.1163134 -0.1633318 2.4109443 6 Sr 2.7680261 -0.0281168 -0.0000000 -0.0818328 1.7720201 -0.0000000 -0.0000000 0.0000000 2.6495617 7 Sr 2.3116769 0.1364761 -0.2030347 0.1939644 2.6150129 0.1786830 -0.1163134 0.1633318 2.4109443 8 Sr 2.3116769 -0.1364761 0.2030347 -0.1939644 2.6150129 0.1786830 0.1163134 0.1633318 2.4109443 9 Sr 2.7680261 0.0281168 -0.0000000 0.0818328 1.7720201 -0.0000000 -0.0000000 0.0000000 2.6495617 10 Sr 2.3116769 -0.1364761 -0.2030347 -0.1939644 2.6150129 -0.1786830 -0.1163134 -0.1633318 2.4109443 11 Sr 2.3116769 0.1364761 -0.2030347 0.1939644 2.6150129 0.1786830 -0.1163134 0.1633318 2.4109443 12 Sr 2.7680261 -0.0281168 -0.0000000 -0.0818328 1.7720201 -0.0000000 -0.0000000 0.0000000 2.6495617 13 Mg 1.1358243 -0.0000000 -0.0000000 -0.0000000 2.1070973 0.1322021 -0.0000000 0.1556084 1.1339732 14 Mg 1.1358243 -0.0000000 -0.0000000 -0.0000000 2.1070973 0.1322021 -0.0000000 0.1556084 1.1339732 15 Mg 1.1358243 -0.0000000 -0.0000000 -0.0000000 2.1070973 -0.1322021 -0.0000000 -0.1556084 1.1339732 16 Mg 1.1358243 -0.0000000 -0.0000000 -0.0000000 2.1070973 -0.1322021 -0.0000000 -0.1556084 1.1339732 17 Ge 2.6750194 0.1028314 -0.0000000 -0.0560219 3.0185903 -0.0000000 -0.0000000 0.0000000 2.0881799 18 Ge 2.6750194 -0.1028314 -0.0000000 0.0560219 3.0185903 -0.0000000 -0.0000000 0.0000000 2.0881799 19 Ge 2.6750194 -0.1028314 -0.0000000 0.0560219 3.0185903 -0.0000000 -0.0000000 0.0000000 2.0881799 20 Ge 2.6750194 0.1028314 -0.0000000 -0.0560219 3.0185903 -0.0000000 -0.0000000 0.0000000 2.0881799 21 N -3.0218103 0.1267797 0.5153085 0.3237498 -2.8156115 -0.3236896 0.5387473 -0.3272666 -2.7233179 22 N -2.5793015 0.4428367 -0.3121448 0.3797722 -3.2482553 0.2914623 -0.2577317 0.2903777 -2.6234838 23 N -2.5793015 -0.4428367 -0.3121448 -0.3797722 -3.2482553 -0.2914623 -0.2577317 -0.2903777 -2.6234838 24 N -3.0218103 -0.1267797 -0.5153085 -0.3237498 -2.8156115 -0.3236896 -0.5387473 -0.3272666 -2.7233179 25 N -3.0218103 -0.1267797 0.5153085 -0.3237498 -2.8156115 0.3236896 0.5387473 0.3272666 -2.7233179 26 N -3.0218103 0.1267797 -0.5153085 0.3237498 -2.8156115 0.3236896 -0.5387473 0.3272666 -2.7233179 27 N -3.0218103 -0.1267797 -0.5153085 -0.3237498 -2.8156115 -0.3236896 -0.5387473 -0.3272666 -2.7233179 28 N -3.0218103 0.1267797 0.5153085 0.3237498 -2.8156115 -0.3236896 0.5387473 -0.3272666 -2.7233179 29 N -2.5793015 0.4428367 0.3121448 0.3797722 -3.2482553 -0.2914623 0.2577317 -0.2903777 -2.6234838 30 N -3.0218103 0.1267797 -0.5153085 0.3237498 -2.8156115 0.3236896 -0.5387473 0.3272666 -2.7233179 31 N -2.5793015 0.4428367 -0.3121448 0.3797722 -3.2482553 0.2914623 -0.2577317 0.2903777 -2.6234838 32 N -2.5793015 -0.4428367 0.3121448 -0.3797722 -3.2482553 0.2914623 0.2577317 0.2903777 -2.6234838 33 N -2.5793015 -0.4428367 0.3121448 -0.3797722 -3.2482553 0.2914623 0.2577317 0.2903777 -2.6234838 34 N -2.5793015 0.4428367 0.3121448 0.3797722 -3.2482553 -0.2914623 0.2577317 -0.2903777 -2.6234838 35 N -2.5793015 -0.4428367 -0.3121448 -0.3797722 -3.2482553 -0.2914623 -0.2577317 -0.2903777 -2.6234838 36 N -3.0218103 -0.1267797 0.5153085 -0.3237498 -2.8156115 0.3236896 0.5387473 0.3272666 -2.7233179 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 5 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.50, Number of G-points: 295, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 45 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 1.111 ( 0.000 0.000 0.000) 0.000 1.883 ( 0.000 0.000 0.000) 0.000 1.908 ( 0.000 0.000 0.000) 0.000 2.267 ( 0.000 0.000 0.000) 0.000 2.404 ( 0.000 0.000 0.000) 0.000 2.559 ( 0.000 0.000 0.000) 0.000 2.820 ( 0.000 0.000 0.000) 0.000 2.901 ( 0.000 0.000 0.000) 0.000 2.955 ( 0.000 0.000 0.000) 0.000 3.037 ( 0.000 0.000 0.000) 0.000 3.090 ( 0.000 0.000 0.000) 0.000 3.137 ( 0.000 0.000 0.000) 0.000 3.149 ( 0.000 0.000 0.000) 0.000 3.242 ( 0.000 0.000 0.000) 0.000 3.388 ( 0.000 0.000 0.000) 0.000 3.471 ( 0.000 0.000 0.000) 0.000 3.499 ( 0.000 0.000 0.000) 0.000 3.677 ( 0.000 0.000 0.000) 0.000 3.828 ( 0.000 0.000 0.000) 0.000 3.990 ( 0.000 0.000 0.000) 0.000 3.999 ( 0.000 0.000 0.000) 0.000 4.147 ( 0.000 0.000 0.000) 0.000 4.179 ( 0.000 0.000 0.000) 0.000 4.181 ( 0.000 0.000 0.000) 0.000 4.341 ( 0.000 0.000 0.000) 0.000 4.565 ( 0.000 0.000 0.000) 0.000 4.615 ( 0.000 0.000 0.000) 0.000 4.669 ( 0.000 0.000 0.000) 0.000 4.742 ( 0.000 0.000 0.000) 0.000 4.774 ( 0.000 0.000 0.000) 0.000 4.985 ( 0.000 0.000 0.000) 0.000 5.000 ( 0.000 0.000 0.000) 0.000 5.038 ( 0.000 0.000 0.000) 0.000 5.060 ( 0.000 0.000 0.000) 0.000 5.133 ( 0.000 0.000 0.000) 0.000 5.265 ( 0.000 0.000 0.000) 0.000 5.290 ( 0.000 0.000 0.000) 0.000 5.384 ( 0.000 0.000 0.000) 0.000 5.524 ( 0.000 0.000 0.000) 0.000 5.682 ( 0.000 0.000 0.000) 0.000 5.841 ( 0.000 0.000 0.000) 0.000 5.953 ( 0.000 0.000 0.000) 0.000 6.063 ( 0.000 0.000 0.000) 0.000 6.348 ( 0.000 0.000 0.000) 0.000 6.611 ( 0.000 0.000 0.000) 0.000 6.701 ( 0.000 0.000 0.000) 0.000 6.749 ( 0.000 0.000 0.000) 0.000 6.982 ( 0.000 0.000 0.000) 0.000 7.111 ( 0.000 0.000 0.000) 0.000 7.192 ( 0.000 0.000 0.000) 0.000 7.350 ( 0.000 0.000 0.000) 0.000 7.426 ( 0.000 0.000 0.000) 0.000 7.639 ( 0.000 0.000 0.000) 0.000 7.774 ( 0.000 0.000 0.000) 0.000 7.793 ( 0.000 0.000 0.000) 0.000 8.167 ( 0.000 0.000 0.000) 0.000 8.685 ( 0.000 0.000 0.000) 0.000 8.860 ( 0.000 0.000 0.000) 0.000 9.468 ( 0.000 0.000 0.000) 0.000 9.724 ( 0.000 0.000 0.000) 0.000 9.746 ( 0.000 0.000 0.000) 0.000 9.921 ( 0.000 0.000 0.000) 0.000 9.991 ( 0.000 0.000 0.000) 0.000 10.002 ( 0.000 0.000 0.000) 0.000 10.197 ( 0.000 0.000 0.000) 0.000 10.236 ( 0.000 0.000 0.000) 0.000 10.486 ( 0.000 0.000 0.000) 0.000 10.518 ( 0.000 0.000 0.000) 0.000 10.546 ( 0.000 0.000 0.000) 0.000 10.779 ( 0.000 0.000 0.000) 0.000 11.332 ( 0.000 0.000 0.000) 0.000 12.339 ( 0.000 0.000 0.000) 0.000 12.465 ( 0.000 0.000 0.000) 0.000 12.654 ( 0.000 0.000 0.000) 0.000 12.812 ( 0.000 0.000 0.000) 0.000 12.893 ( 0.000 0.000 0.000) 0.000 13.410 ( 0.000 0.000 0.000) 0.000 13.544 ( 0.000 0.000 0.000) 0.000 13.699 ( 0.000 0.000 0.000) 0.000 13.936 ( 0.000 0.000 0.000) 0.000 14.003 ( 0.000 0.000 0.000) 0.000 14.645 ( 0.000 0.000 0.000) 0.000 14.671 ( 0.000 0.000 0.000) 0.000 14.903 ( 0.000 0.000 0.000) 0.000 15.264 ( 0.000 0.000 0.000) 0.000 15.270 ( 0.000 0.000 0.000) 0.000 15.312 ( 0.000 0.000 0.000) 0.000 15.761 ( 0.000 0.000 0.000) 0.000 15.933 ( 0.000 0.000 0.000) 0.000 16.032 ( 0.000 0.000 0.000) 0.000 16.189 ( 0.000 0.000 0.000) 0.000 16.299 ( 0.000 0.000 0.000) 0.000 16.377 ( 0.000 0.000 0.000) 0.000 16.445 ( 0.000 0.000 0.000) 0.000 16.501 ( 0.000 0.000 0.000) 0.000 16.964 ( 0.000 0.000 0.000) 0.000 17.098 ( 0.000 0.000 0.000) 0.000 17.479 ( 0.000 0.000 0.000) 0.000 17.702 ( 0.000 0.000 0.000) 0.000 18.339 ( 0.000 0.000 0.000) 0.000 18.523 ( 0.000 0.000 0.000) 0.000 18.915 ( 0.000 0.000 0.000) 0.000 18.917 ( 0.000 0.000 0.000) 0.000 18.967 ( 0.000 0.000 0.000) 0.000 19.156 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 26.915 0.000 0.000) 26.915 0.651 ( 30.277 0.000 0.000) 30.277 1.276 ( 59.333 0.000 0.000) 59.333 1.325 ( 17.928 0.000 0.000) 17.928 1.920 ( 1.269 0.000 0.000) 1.269 2.055 ( 13.741 0.000 0.000) 13.741 2.264 ( -0.837 0.000 0.000) 0.837 2.380 ( 0.475 0.000 0.000) 0.475 2.571 ( 0.757 0.000 0.000) 0.757 2.843 ( -8.720 0.000 0.000) 8.720 2.871 ( -4.162 0.000 0.000) 4.162 2.877 ( 5.325 0.000 0.000) 5.325 2.948 ( -4.496 0.000 0.000) 4.496 3.019 ( -6.204 0.000 0.000) 6.204 3.090 ( -4.049 0.000 0.000) 4.049 3.206 ( 5.108 0.000 0.000) 5.108 3.322 ( 4.834 0.000 0.000) 4.834 3.473 ( -0.226 0.000 0.000) 0.226 3.494 ( 6.899 0.000 0.000) 6.899 3.643 ( -3.316 0.000 0.000) 3.316 3.745 ( 8.432 0.000 0.000) 8.432 3.798 ( -12.687 0.000 0.000) 12.687 3.862 ( 2.392 0.000 0.000) 2.392 3.980 ( -1.467 0.000 0.000) 1.467 4.049 ( -9.365 0.000 0.000) 9.365 4.167 ( -0.530 0.000 0.000) 0.530 4.198 ( 0.685 0.000 0.000) 0.685 4.342 ( -0.023 0.000 0.000) 0.023 4.541 ( -3.349 0.000 0.000) 3.349 4.639 ( -1.041 0.000 0.000) 1.041 4.653 ( 0.706 0.000 0.000) 0.706 4.753 ( -1.854 0.000 0.000) 1.854 4.792 ( 1.486 0.000 0.000) 1.486 4.880 ( -7.150 0.000 0.000) 7.150 4.953 ( 1.721 0.000 0.000) 1.721 5.003 ( -3.400 0.000 0.000) 3.400 5.083 ( 0.690 0.000 0.000) 0.690 5.118 ( -2.769 0.000 0.000) 2.769 5.328 ( 4.538 0.000 0.000) 4.538 5.392 ( 7.538 0.000 0.000) 7.538 5.411 ( 2.096 0.000 0.000) 2.096 5.667 ( -1.175 0.000 0.000) 1.175 5.804 ( -3.548 0.000 0.000) 3.548 5.915 ( -3.552 0.000 0.000) 3.552 6.039 ( -2.639 0.000 0.000) 2.639 6.357 ( 0.832 0.000 0.000) 0.832 6.370 ( -3.543 0.000 0.000) 3.543 6.603 ( -0.875 0.000 0.000) 0.875 6.720 ( 1.847 0.000 0.000) 1.847 6.771 ( 1.371 0.000 0.000) 1.371 7.011 ( 2.543 0.000 0.000) 2.543 7.191 ( 0.150 0.000 0.000) 0.150 7.253 ( -0.753 0.000 0.000) 0.753 7.359 ( 0.828 0.000 0.000) 0.828 7.416 ( -0.895 0.000 0.000) 0.895 7.627 ( -1.096 0.000 0.000) 1.096 7.651 ( -7.579 0.000 0.000) 7.579 7.877 ( 4.028 0.000 0.000) 4.028 8.475 ( -2.860 0.000 0.000) 2.860 8.606 ( -6.972 0.000 0.000) 6.972 8.832 ( -2.388 0.000 0.000) 2.388 9.462 ( -0.659 0.000 0.000) 0.659 9.562 ( -13.244 0.000 0.000) 13.244 9.800 ( 4.934 0.000 0.000) 4.934 9.942 ( -5.509 0.000 0.000) 5.509 9.950 ( 1.815 0.000 0.000) 1.815 10.042 ( 4.327 0.000 0.000) 4.327 10.178 ( -1.964 0.000 0.000) 1.964 10.485 ( -1.601 0.000 0.000) 1.601 10.494 ( 0.990 0.000 0.000) 0.990 10.559 ( 1.344 0.000 0.000) 1.344 10.581 ( 2.612 0.000 0.000) 2.612 10.733 ( -3.795 0.000 0.000) 3.795 11.166 ( -13.424 0.000 0.000) 13.424 12.337 ( -0.285 0.000 0.000) 0.285 12.472 ( 0.036 0.000 0.000) 0.036 12.682 ( 2.904 0.000 0.000) 2.904 12.787 ( -1.479 0.000 0.000) 1.479 13.063 ( 14.324 0.000 0.000) 14.324 13.460 ( -4.449 0.000 0.000) 4.449 13.893 ( 13.506 0.000 0.000) 13.506 13.942 ( 0.674 0.000 0.000) 0.674 13.951 ( -4.748 0.000 0.000) 4.748 14.285 ( 3.651 0.000 0.000) 3.651 14.666 ( 1.956 0.000 0.000) 1.956 14.681 ( 0.890 0.000 0.000) 0.890 14.880 ( -1.694 0.000 0.000) 1.694 15.139 ( -9.946 0.000 0.000) 9.946 15.253 ( -1.372 0.000 0.000) 1.372 15.308 ( -0.547 0.000 0.000) 0.547 15.805 ( -5.219 0.000 0.000) 5.219 16.032 ( 9.142 0.000 0.000) 9.142 16.184 ( -0.239 0.000 0.000) 0.239 16.235 ( 12.157 0.000 0.000) 12.157 16.278 ( -9.154 0.000 0.000) 9.154 16.419 ( -6.891 0.000 0.000) 6.891 16.568 ( 10.137 0.000 0.000) 10.137 16.851 ( -10.124 0.000 0.000) 10.124 17.140 ( 4.713 0.000 0.000) 4.713 17.500 ( -16.186 0.000 0.000) 16.186 17.571 ( 7.915 0.000 0.000) 7.915 18.355 ( -11.476 0.000 0.000) 11.476 18.407 ( 4.083 0.000 0.000) 4.083 18.746 ( -1.336 0.000 0.000) 1.336 18.911 ( -0.669 0.000 0.000) 0.669 18.916 ( 0.051 0.000 0.000) 0.051 18.983 ( 1.481 0.000 0.000) 1.481 19.175 ( 1.467 0.000 0.000) 1.467 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 23.209 0.000 0.000) 23.209 1.267 ( 27.753 0.000 0.000) 27.753 1.756 ( 20.572 0.000 0.000) 20.572 1.971 ( 3.742 0.000 0.000) 3.742 2.254 ( 1.113 0.000 0.000) 1.113 2.278 ( 7.019 0.000 0.000) 7.019 2.480 ( 52.438 0.000 0.000) 52.438 2.556 ( 12.674 0.000 0.000) 12.674 2.571 ( -1.140 0.000 0.000) 1.140 2.645 ( -8.910 0.000 0.000) 8.910 2.739 ( -6.294 0.000 0.000) 6.294 2.878 ( -3.756 0.000 0.000) 3.756 2.906 ( -1.964 0.000 0.000) 1.964 3.019 ( -2.320 0.000 0.000) 2.320 3.038 ( 9.605 0.000 0.000) 9.605 3.250 ( -2.433 0.000 0.000) 2.433 3.375 ( -0.838 0.000 0.000) 0.838 3.420 ( -5.897 0.000 0.000) 5.897 3.562 ( -2.965 0.000 0.000) 2.965 3.577 ( -6.701 0.000 0.000) 6.701 3.653 ( 7.617 0.000 0.000) 7.617 3.830 ( -3.351 0.000 0.000) 3.351 3.876 ( 2.094 0.000 0.000) 2.094 3.916 ( -4.105 0.000 0.000) 4.105 3.986 ( 3.184 0.000 0.000) 3.184 4.184 ( -1.160 0.000 0.000) 1.160 4.191 ( 2.602 0.000 0.000) 2.602 4.340 ( 0.155 0.000 0.000) 0.155 4.431 ( -5.279 0.000 0.000) 5.279 4.551 ( -9.224 0.000 0.000) 9.224 4.642 ( -7.361 0.000 0.000) 7.361 4.676 ( 4.386 0.000 0.000) 4.386 4.745 ( -6.480 0.000 0.000) 6.480 4.826 ( 1.564 0.000 0.000) 1.564 4.896 ( -6.433 0.000 0.000) 6.433 5.011 ( -2.684 0.000 0.000) 2.684 5.120 ( 2.387 0.000 0.000) 2.387 5.120 ( 8.545 0.000 0.000) 8.545 5.406 ( 2.182 0.000 0.000) 2.182 5.447 ( 0.867 0.000 0.000) 0.867 5.521 ( 3.821 0.000 0.000) 3.821 5.646 ( -0.515 0.000 0.000) 0.515 5.697 ( -6.211 0.000 0.000) 6.211 5.811 ( -5.803 0.000 0.000) 5.803 5.923 ( -9.171 0.000 0.000) 9.171 6.244 ( -8.431 0.000 0.000) 8.431 6.384 ( 1.638 0.000 0.000) 1.638 6.569 ( -2.353 0.000 0.000) 2.353 6.770 ( 2.455 0.000 0.000) 2.455 6.809 ( 1.877 0.000 0.000) 1.877 7.081 ( 4.006 0.000 0.000) 4.006 7.210 ( 1.722 0.000 0.000) 1.722 7.261 ( 1.923 0.000 0.000) 1.923 7.385 ( 1.580 0.000 0.000) 1.580 7.396 ( -0.616 0.000 0.000) 0.616 7.478 ( -8.005 0.000 0.000) 8.005 7.593 ( -2.125 0.000 0.000) 2.125 7.947 ( 1.809 0.000 0.000) 1.809 8.411 ( -2.867 0.000 0.000) 2.867 8.423 ( -9.204 0.000 0.000) 9.204 8.776 ( -2.543 0.000 0.000) 2.543 9.241 ( -15.644 0.000 0.000) 15.644 9.439 ( -1.337 0.000 0.000) 1.337 9.776 ( -9.658 0.000 0.000) 9.658 9.936 ( 7.318 0.000 0.000) 7.318 9.981 ( 1.004 0.000 0.000) 1.004 10.120 ( -2.961 0.000 0.000) 2.961 10.153 ( 5.641 0.000 0.000) 5.641 10.454 ( -1.493 0.000 0.000) 1.493 10.535 ( 2.770 0.000 0.000) 2.770 10.579 ( 0.569 0.000 0.000) 0.569 10.601 ( -3.589 0.000 0.000) 3.589 10.665 ( -0.098 0.000 0.000) 0.098 10.878 ( -11.975 0.000 0.000) 11.975 12.330 ( -0.250 0.000 0.000) 0.250 12.451 ( -1.864 0.000 0.000) 1.864 12.766 ( -0.076 0.000 0.000) 0.076 12.767 ( 4.359 0.000 0.000) 4.359 13.382 ( -2.719 0.000 0.000) 2.719 13.425 ( 18.263 0.000 0.000) 18.263 13.808 ( -8.550 0.000 0.000) 8.550 13.967 ( 1.645 0.000 0.000) 1.645 14.182 ( 12.858 0.000 0.000) 12.858 14.383 ( 5.392 0.000 0.000) 5.392 14.707 ( 1.625 0.000 0.000) 1.625 14.723 ( 3.158 0.000 0.000) 3.158 14.855 ( -0.465 0.000 0.000) 0.465 14.929 ( -8.606 0.000 0.000) 8.606 15.230 ( -0.302 0.000 0.000) 0.302 15.287 ( -1.179 0.000 0.000) 1.179 15.698 ( -5.517 0.000 0.000) 5.517 16.011 ( -15.374 0.000 0.000) 15.374 16.196 ( 1.850 0.000 0.000) 1.850 16.249 ( -8.438 0.000 0.000) 8.438 16.298 ( 15.409 0.000 0.000) 15.409 16.471 ( 9.742 0.000 0.000) 9.742 16.572 ( -15.205 0.000 0.000) 15.205 16.764 ( 6.235 0.000 0.000) 6.235 17.121 ( -18.245 0.000 0.000) 18.245 17.353 ( 16.203 0.000 0.000) 16.203 17.775 ( 10.740 0.000 0.000) 10.740 18.029 ( -18.598 0.000 0.000) 18.598 18.448 ( -0.704 0.000 0.000) 0.704 18.684 ( -5.198 0.000 0.000) 5.198 18.892 ( -0.767 0.000 0.000) 0.767 18.916 ( -0.089 0.000 0.000) 0.089 19.025 ( 2.445 0.000 0.000) 2.445 19.198 ( 0.356 0.000 0.000) 0.356 ======================= Grid point 3 (4/45) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( 19.221 0.000 0.000) 19.221 1.796 ( 20.662 0.000 0.000) 20.662 2.080 ( 6.460 0.000 0.000) 6.460 2.098 ( 9.917 0.000 0.000) 9.917 2.292 ( 2.185 0.000 0.000) 2.185 2.416 ( 4.580 0.000 0.000) 4.580 2.455 ( -7.691 0.000 0.000) 7.691 2.517 ( -3.829 0.000 0.000) 3.829 2.654 ( -1.430 0.000 0.000) 1.430 2.657 ( -1.829 0.000 0.000) 1.829 2.792 ( -2.203 0.000 0.000) 2.203 2.944 ( 0.624 0.000 0.000) 0.624 3.004 ( 1.162 0.000 0.000) 1.162 3.161 ( -3.172 0.000 0.000) 3.172 3.206 ( -2.790 0.000 0.000) 2.790 3.306 ( 5.306 0.000 0.000) 5.306 3.316 ( -3.732 0.000 0.000) 3.732 3.444 ( 31.574 0.000 0.000) 31.574 3.493 ( -2.575 0.000 0.000) 2.575 3.543 ( -0.113 0.000 0.000) 0.113 3.747 ( -1.652 0.000 0.000) 1.652 3.834 ( 2.428 0.000 0.000) 2.428 3.874 ( 2.893 0.000 0.000) 2.893 3.907 ( 7.858 0.000 0.000) 7.858 4.059 ( 3.024 0.000 0.000) 3.024 4.155 ( -2.349 0.000 0.000) 2.349 4.229 ( 0.472 0.000 0.000) 0.472 4.352 ( -7.860 0.000 0.000) 7.860 4.361 ( -1.130 0.000 0.000) 1.130 4.379 ( 3.632 0.000 0.000) 3.632 4.477 ( -7.285 0.000 0.000) 7.285 4.593 ( -7.404 0.000 0.000) 7.404 4.759 ( -2.734 0.000 0.000) 2.734 4.815 ( 6.603 0.000 0.000) 6.603 4.868 ( 3.084 0.000 0.000) 3.084 4.940 ( -3.305 0.000 0.000) 3.305 5.121 ( -3.669 0.000 0.000) 3.669 5.340 ( 9.723 0.000 0.000) 9.723 5.419 ( -0.091 0.000 0.000) 0.091 5.448 ( -0.554 0.000 0.000) 0.554 5.519 ( -10.300 0.000 0.000) 10.300 5.566 ( -5.543 0.000 0.000) 5.543 5.645 ( 0.241 0.000 0.000) 0.241 5.669 ( -7.186 0.000 0.000) 7.186 5.704 ( -3.682 0.000 0.000) 3.682 6.027 ( -11.627 0.000 0.000) 11.627 6.421 ( 1.773 0.000 0.000) 1.773 6.512 ( -2.789 0.000 0.000) 2.789 6.810 ( 1.286 0.000 0.000) 1.286 6.835 ( 0.436 0.000 0.000) 0.436 7.173 ( 4.431 0.000 0.000) 4.431 7.250 ( 1.477 0.000 0.000) 1.477 7.303 ( 0.609 0.000 0.000) 0.609 7.348 ( -3.823 0.000 0.000) 3.823 7.426 ( 2.273 0.000 0.000) 2.273 7.446 ( 6.960 0.000 0.000) 6.960 7.540 ( -2.806 0.000 0.000) 2.806 7.889 ( -8.217 0.000 0.000) 8.217 8.295 ( -1.635 0.000 0.000) 1.635 8.359 ( -2.203 0.000 0.000) 2.203 8.741 ( -0.314 0.000 0.000) 0.314 8.950 ( -11.247 0.000 0.000) 11.247 9.419 ( -0.113 0.000 0.000) 0.113 9.576 ( -8.227 0.000 0.000) 8.227 9.991 ( 0.095 0.000 0.000) 0.095 10.021 ( -1.116 0.000 0.000) 1.116 10.142 ( 7.008 0.000 0.000) 7.008 10.266 ( 4.885 0.000 0.000) 4.885 10.415 ( -2.255 0.000 0.000) 2.255 10.472 ( -7.264 0.000 0.000) 7.264 10.588 ( 0.525 0.000 0.000) 0.525 10.600 ( 3.178 0.000 0.000) 3.178 10.679 ( 0.075 0.000 0.000) 0.075 10.691 ( -5.882 0.000 0.000) 5.882 12.332 ( 0.630 0.000 0.000) 0.630 12.404 ( -2.383 0.000 0.000) 2.383 12.789 ( 2.033 0.000 0.000) 2.033 12.834 ( 1.633 0.000 0.000) 1.633 13.361 ( 1.128 0.000 0.000) 1.128 13.611 ( -9.458 0.000 0.000) 9.458 13.774 ( 13.549 0.000 0.000) 13.549 14.000 ( 0.866 0.000 0.000) 0.866 14.408 ( 8.104 0.000 0.000) 8.104 14.493 ( 4.230 0.000 0.000) 4.230 14.751 ( 2.499 0.000 0.000) 2.499 14.785 ( 2.272 0.000 0.000) 2.272 14.802 ( -3.080 0.000 0.000) 3.080 14.848 ( -0.900 0.000 0.000) 0.900 15.259 ( 3.496 0.000 0.000) 3.496 15.286 ( 2.103 0.000 0.000) 2.103 15.559 ( -7.593 0.000 0.000) 7.593 15.672 ( -15.574 0.000 0.000) 15.574 16.097 ( -5.030 0.000 0.000) 5.030 16.261 ( -12.946 0.000 0.000) 12.946 16.281 ( 6.484 0.000 0.000) 6.484 16.640 ( 6.244 0.000 0.000) 6.244 16.644 ( 14.864 0.000 0.000) 14.864 16.761 ( -15.549 0.000 0.000) 15.549 16.845 ( 4.421 0.000 0.000) 4.421 17.600 ( -21.395 0.000 0.000) 21.395 17.770 ( 21.257 0.000 0.000) 21.257 18.005 ( 10.723 0.000 0.000) 10.723 18.377 ( -5.765 0.000 0.000) 5.765 18.507 ( -11.712 0.000 0.000) 11.712 18.888 ( 0.323 0.000 0.000) 0.323 18.911 ( -0.401 0.000 0.000) 0.401 19.082 ( 2.809 0.000 0.000) 2.809 19.185 ( -1.515 0.000 0.000) 1.515 ======================= Grid point 4 (5/45) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.906 ( -10.255 0.000 0.000) 10.255 1.906 ( 10.255 0.000 0.000) 10.255 2.232 ( -7.348 0.000 0.000) 7.348 2.232 ( 7.348 0.000 0.000) 7.348 2.335 ( -13.232 0.000 0.000) 13.232 2.335 ( 13.232 0.000 0.000) 13.232 2.425 ( -4.076 0.000 0.000) 4.076 2.425 ( 4.076 0.000 0.000) 4.076 2.615 ( -1.446 0.000 0.000) 1.446 2.615 ( 1.446 0.000 0.000) 1.446 2.881 ( -7.241 0.000 0.000) 7.241 2.881 ( 7.241 0.000 0.000) 7.241 3.073 ( -5.385 0.000 0.000) 5.385 3.073 ( 5.385 0.000 0.000) 5.385 3.192 ( -6.767 0.000 0.000) 6.767 3.192 ( 6.767 0.000 0.000) 6.767 3.496 ( -2.923 0.000 0.000) 2.923 3.496 ( 2.923 0.000 0.000) 2.923 3.513 ( -9.718 0.000 0.000) 9.718 3.513 ( 9.718 0.000 0.000) 9.718 3.847 ( -3.430 0.000 0.000) 3.430 3.847 ( 3.430 0.000 0.000) 3.430 4.039 ( -8.824 0.000 0.000) 8.824 4.039 ( 8.824 0.000 0.000) 8.824 4.085 ( -2.238 0.000 0.000) 2.238 4.085 ( 2.238 0.000 0.000) 2.238 4.249 ( -2.360 0.000 0.000) 2.360 4.249 ( 2.360 0.000 0.000) 2.360 4.379 ( -1.946 0.000 0.000) 1.946 4.379 ( 1.946 0.000 0.000) 1.946 4.464 ( -4.531 0.000 0.000) 4.531 4.464 ( 4.531 0.000 0.000) 4.531 4.845 ( -7.106 0.000 0.000) 7.106 4.845 ( 7.106 0.000 0.000) 7.106 4.982 ( -7.477 0.000 0.000) 7.477 4.982 ( 7.477 0.000 0.000) 7.477 5.065 ( -21.126 0.000 0.000) 21.126 5.065 ( 21.126 0.000 0.000) 21.126 5.430 ( -0.943 0.000 0.000) 0.943 5.430 ( 0.943 0.000 0.000) 0.943 5.474 ( -3.683 0.000 0.000) 3.683 5.474 ( 3.683 0.000 0.000) 3.683 5.657 ( -1.107 0.000 0.000) 1.107 5.657 ( 1.107 0.000 0.000) 1.107 5.778 ( -10.994 0.000 0.000) 10.994 5.778 ( 10.994 0.000 0.000) 10.994 6.460 ( -2.070 0.000 0.000) 2.070 6.460 ( 2.070 0.000 0.000) 2.070 6.830 ( -0.707 0.000 0.000) 0.707 6.830 ( 0.707 0.000 0.000) 0.707 7.247 ( -2.028 0.000 0.000) 2.028 7.247 ( 2.028 0.000 0.000) 2.028 7.307 ( -0.573 0.000 0.000) 0.573 7.307 ( 0.573 0.000 0.000) 0.573 7.480 ( -2.785 0.000 0.000) 2.785 7.480 ( 2.785 0.000 0.000) 2.785 7.658 ( -11.804 0.000 0.000) 11.804 7.658 ( 11.804 0.000 0.000) 11.804 8.313 ( -2.048 0.000 0.000) 2.048 8.313 ( 2.048 0.000 0.000) 2.048 8.782 ( -4.634 0.000 0.000) 4.634 8.782 ( 4.634 0.000 0.000) 4.634 9.451 ( -3.524 0.000 0.000) 3.524 9.451 ( 3.524 0.000 0.000) 3.524 9.996 ( -0.647 0.000 0.000) 0.647 9.996 ( 0.647 0.000 0.000) 0.647 10.309 ( -8.030 0.000 0.000) 8.030 10.309 ( 8.030 0.000 0.000) 8.030 10.355 ( -3.522 0.000 0.000) 3.522 10.355 ( 3.522 0.000 0.000) 3.522 10.612 ( -2.044 0.000 0.000) 2.044 10.612 ( 2.044 0.000 0.000) 2.044 10.658 ( -2.009 0.000 0.000) 2.009 10.658 ( 2.009 0.000 0.000) 2.009 12.358 ( -1.789 0.000 0.000) 1.789 12.358 ( 1.789 0.000 0.000) 1.789 12.833 ( -1.534 0.000 0.000) 1.534 12.833 ( 1.534 0.000 0.000) 1.534 13.439 ( -6.213 0.000 0.000) 6.213 13.439 ( 6.213 0.000 0.000) 6.213 13.968 ( -4.809 0.000 0.000) 4.809 13.968 ( 4.809 0.000 0.000) 4.809 14.519 ( -2.255 0.000 0.000) 2.255 14.519 ( 2.255 0.000 0.000) 2.255 14.798 ( -1.246 0.000 0.000) 1.246 14.798 ( 1.246 0.000 0.000) 1.246 14.804 ( -2.482 0.000 0.000) 2.482 14.804 ( 2.482 0.000 0.000) 2.482 15.393 ( -7.404 0.000 0.000) 7.404 15.393 ( 7.404 0.000 0.000) 7.404 15.396 ( -9.855 0.000 0.000) 9.855 15.396 ( 9.855 0.000 0.000) 9.855 16.076 ( -3.796 0.000 0.000) 3.796 16.076 ( 3.796 0.000 0.000) 3.796 16.473 ( -11.577 0.000 0.000) 11.577 16.473 ( 11.577 0.000 0.000) 11.577 16.735 ( -2.449 0.000 0.000) 2.449 16.735 ( 2.449 0.000 0.000) 2.449 17.150 ( -20.491 0.000 0.000) 20.491 17.150 ( 20.491 0.000 0.000) 20.491 18.192 ( -17.898 0.000 0.000) 17.898 18.192 ( 17.898 0.000 0.000) 17.898 18.217 ( -9.104 0.000 0.000) 9.104 18.217 ( 9.104 0.000 0.000) 9.104 18.900 ( -0.632 0.000 0.000) 0.632 18.900 ( 0.632 0.000 0.000) 0.632 19.140 ( -2.585 0.000 0.000) 2.585 19.140 ( 2.585 0.000 0.000) 2.585 ======================= Grid point 9 (6/45) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( 0.000 23.713 0.000) 23.713 0.591 ( 0.000 29.920 0.000) 29.920 1.199 ( 0.000 58.442 0.000) 58.442 1.399 ( 0.000 18.398 0.000) 18.398 1.817 ( 0.000 -4.554 0.000) 4.554 1.927 ( 0.000 -10.411 0.000) 10.411 2.298 ( 0.000 3.166 0.000) 3.166 2.470 ( 0.000 3.677 0.000) 3.677 2.537 ( 0.000 -4.855 0.000) 4.855 2.811 ( 0.000 2.540 0.000) 2.540 3.002 ( 0.000 1.858 0.000) 1.858 3.028 ( 0.000 -0.491 0.000) 0.491 3.065 ( 0.000 9.792 0.000) 9.792 3.080 ( 0.000 -0.864 0.000) 0.864 3.085 ( 0.000 7.476 0.000) 7.476 3.210 ( 0.000 2.212 0.000) 2.212 3.309 ( 0.000 5.137 0.000) 5.137 3.343 ( 0.000 -12.437 0.000) 12.437 3.396 ( 0.000 -2.574 0.000) 2.574 3.461 ( 0.000 -0.362 0.000) 0.362 3.720 ( 0.000 3.714 0.000) 3.714 3.827 ( 0.000 -0.490 0.000) 0.490 3.984 ( 0.000 -1.257 0.000) 1.257 4.018 ( 0.000 -1.811 0.000) 1.811 4.060 ( 0.000 -8.848 0.000) 8.848 4.244 ( 0.000 6.042 0.000) 6.042 4.263 ( 0.000 -12.855 0.000) 12.855 4.496 ( 0.000 -5.378 0.000) 5.378 4.533 ( 0.000 -1.734 0.000) 1.734 4.571 ( 0.000 -1.864 0.000) 1.864 4.747 ( 0.000 -0.169 0.000) 0.169 4.805 ( 0.000 12.358 0.000) 12.358 4.896 ( 0.000 5.461 0.000) 5.461 4.994 ( 0.000 -0.905 0.000) 0.905 5.001 ( 0.000 2.674 0.000) 2.674 5.030 ( 0.000 -0.822 0.000) 0.822 5.100 ( 0.000 2.922 0.000) 2.922 5.123 ( 0.000 -0.785 0.000) 0.785 5.256 ( 0.000 -0.871 0.000) 0.871 5.279 ( 0.000 -0.564 0.000) 0.564 5.472 ( 0.000 -5.011 0.000) 5.011 5.546 ( 0.000 4.710 0.000) 4.710 5.666 ( 0.000 -1.838 0.000) 1.838 5.774 ( 0.000 -4.511 0.000) 4.511 5.987 ( 0.000 -9.469 0.000) 9.469 6.059 ( 0.000 9.222 0.000) 9.222 6.462 ( 0.000 9.808 0.000) 9.808 6.559 ( 0.000 -12.263 0.000) 12.263 6.583 ( 0.000 -16.345 0.000) 16.345 6.681 ( 0.000 7.711 0.000) 7.711 7.049 ( 0.000 -5.969 0.000) 5.969 7.161 ( 0.000 7.906 0.000) 7.906 7.234 ( 0.000 4.239 0.000) 4.239 7.327 ( 0.000 -2.846 0.000) 2.846 7.476 ( 0.000 4.996 0.000) 4.996 7.622 ( 0.000 -2.378 0.000) 2.378 7.697 ( 0.000 -6.838 0.000) 6.838 7.831 ( 0.000 3.587 0.000) 3.587 8.029 ( 0.000 -11.770 0.000) 11.770 8.439 ( 0.000 -19.936 0.000) 19.936 8.921 ( 0.000 5.962 0.000) 5.962 9.401 ( 0.000 -6.223 0.000) 6.223 9.861 ( 0.000 3.616 0.000) 3.616 9.894 ( 0.000 6.417 0.000) 6.417 9.899 ( 0.000 -1.313 0.000) 1.313 10.053 ( 0.000 5.522 0.000) 5.522 10.056 ( 0.000 11.476 0.000) 11.476 10.147 ( 0.000 -4.241 0.000) 4.241 10.273 ( 0.000 2.421 0.000) 2.421 10.484 ( 0.000 -3.316 0.000) 3.316 10.560 ( 0.000 -1.397 0.000) 1.397 10.715 ( 0.000 22.116 0.000) 22.116 10.902 ( 0.000 14.993 0.000) 14.993 11.199 ( 0.000 -12.537 0.000) 12.537 12.223 ( 0.000 -12.854 0.000) 12.854 12.315 ( 0.000 -16.592 0.000) 16.592 12.841 ( 0.000 2.662 0.000) 2.662 12.901 ( 0.000 0.723 0.000) 0.723 13.110 ( 0.000 -1.620 0.000) 1.620 13.368 ( 0.000 -4.111 0.000) 4.111 13.509 ( 0.000 -2.180 0.000) 2.180 13.661 ( 0.000 -3.646 0.000) 3.646 13.963 ( 0.000 2.541 0.000) 2.541 14.044 ( 0.000 2.617 0.000) 2.617 14.697 ( 0.000 5.086 0.000) 5.086 15.044 ( 0.000 10.272 0.000) 10.272 15.255 ( 0.000 -5.379 0.000) 5.379 15.274 ( 0.000 -0.105 0.000) 0.105 15.315 ( 0.000 4.911 0.000) 4.911 15.698 ( 0.000 -5.724 0.000) 5.724 15.969 ( 0.000 4.074 0.000) 4.074 16.067 ( 0.000 3.366 0.000) 3.366 16.249 ( 0.000 5.716 0.000) 5.716 16.278 ( 0.000 -1.826 0.000) 1.826 16.385 ( 0.000 -5.042 0.000) 5.042 16.464 ( 0.000 7.665 0.000) 7.665 16.531 ( 0.000 1.261 0.000) 1.261 16.878 ( 0.000 -1.917 0.000) 1.917 17.096 ( 0.000 0.447 0.000) 0.447 17.212 ( 0.000 7.723 0.000) 7.723 17.424 ( 0.000 -5.432 0.000) 5.432 18.129 ( 0.000 -15.817 0.000) 15.817 18.652 ( 0.000 7.649 0.000) 7.649 18.901 ( 0.000 -1.622 0.000) 1.622 18.917 ( 0.000 0.172 0.000) 0.172 18.958 ( 0.000 -0.830 0.000) 0.830 19.168 ( 0.000 1.234 0.000) 1.234 19.263 ( 0.000 -1.026 0.000) 1.026 ======================= Grid point 10 (7/45) ======================= q-point: ( 0.12 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 24.296 12.885 0.000) 27.501 1.080 ( 22.619 27.744 0.000) 35.796 1.528 ( 11.145 11.771 0.000) 16.210 1.570 ( 38.518 31.734 0.000) 49.907 1.863 ( 4.367 -1.019 0.000) 4.484 2.044 ( 12.290 -3.630 0.000) 12.814 2.311 ( 1.442 3.924 0.000) 4.181 2.416 ( -2.223 2.878 0.000) 3.637 2.540 ( 0.076 -4.011 0.000) 4.011 2.830 ( 1.798 -2.307 0.000) 2.925 2.888 ( -6.710 -5.406 0.000) 8.617 2.984 ( -7.028 7.161 0.000) 10.033 2.986 ( -1.515 3.186 0.000) 3.528 3.036 ( -1.923 14.623 0.000) 14.749 3.055 ( -5.371 -0.198 0.000) 5.375 3.228 ( 4.952 2.221 0.000) 5.428 3.353 ( 3.096 1.118 0.000) 3.292 3.429 ( -2.839 -2.814 0.000) 3.997 3.452 ( 2.864 -5.901 0.000) 6.559 3.554 ( 9.671 -10.401 0.000) 14.203 3.745 ( 2.519 4.894 0.000) 5.504 3.759 ( -8.034 -1.098 0.000) 8.108 3.929 ( -3.945 -0.231 0.000) 3.952 3.967 ( -4.441 -3.507 0.000) 5.659 4.032 ( 1.253 0.365 0.000) 1.305 4.214 ( -4.312 -10.421 0.000) 11.278 4.234 ( 0.116 3.732 0.000) 3.734 4.479 ( -1.651 6.229 0.000) 6.444 4.500 ( -6.716 9.832 0.000) 11.907 4.605 ( 1.274 2.606 0.000) 2.901 4.668 ( 4.751 -0.763 0.000) 4.812 4.765 ( -2.034 3.313 0.000) 3.887 4.864 ( -2.714 4.348 0.000) 5.125 4.908 ( -5.190 2.602 0.000) 5.805 4.966 ( -0.169 1.551 0.000) 1.560 5.002 ( -2.634 -0.069 0.000) 2.635 5.046 ( -0.666 -1.807 0.000) 1.926 5.137 ( -4.252 0.324 0.000) 4.265 5.295 ( 6.524 -3.067 0.000) 7.209 5.370 ( 4.574 -1.234 0.000) 4.738 5.446 ( 1.121 1.453 0.000) 1.835 5.653 ( 0.325 -0.895 0.000) 0.952 5.737 ( -2.466 -4.900 0.000) 5.486 5.966 ( -2.947 -5.984 0.000) 6.670 6.001 ( 10.436 -23.222 0.000) 25.459 6.039 ( -1.663 7.697 0.000) 7.875 6.460 ( 0.505 9.572 0.000) 9.585 6.564 ( 0.598 -12.827 0.000) 12.841 6.599 ( 1.614 -16.675 0.000) 16.753 6.676 ( -0.424 6.840 0.000) 6.853 7.101 ( 2.955 0.683 0.000) 3.033 7.145 ( -0.244 -0.981 0.000) 1.011 7.232 ( -0.014 3.921 0.000) 3.921 7.336 ( 0.858 -2.803 0.000) 2.932 7.448 ( -2.112 3.446 0.000) 4.041 7.622 ( -6.239 -4.088 0.000) 7.459 7.639 ( 0.231 0.131 0.000) 0.266 7.864 ( 2.439 0.543 0.000) 2.499 8.190 ( 7.042 -19.188 0.000) 20.440 8.386 ( -4.930 -17.839 0.000) 18.508 8.894 ( -2.355 5.968 0.000) 6.416 9.379 ( -1.410 -6.833 0.000) 6.977 9.686 ( -14.184 7.911 0.000) 16.241 9.867 ( 2.972 5.086 0.000) 5.891 9.893 ( -4.549 -2.385 0.000) 5.136 10.069 ( 3.270 4.233 0.000) 5.349 10.110 ( 2.079 11.688 0.000) 11.872 10.197 ( 0.563 -1.031 0.000) 1.175 10.349 ( 4.674 -6.149 0.000) 7.723 10.492 ( 0.880 -3.632 0.000) 3.737 10.572 ( 0.556 -2.924 0.000) 2.976 10.711 ( -0.039 21.481 0.000) 21.481 10.855 ( -3.411 14.780 0.000) 15.169 11.057 ( -11.487 -10.347 0.000) 15.460 12.200 ( -1.606 -14.395 0.000) 14.485 12.305 ( -0.952 -17.405 0.000) 17.431 12.825 ( -0.876 3.670 0.000) 3.773 12.926 ( -4.492 13.583 0.000) 14.307 13.043 ( 10.676 -1.970 0.000) 10.857 13.484 ( 0.448 2.764 0.000) 2.800 13.649 ( 9.152 -18.449 0.000) 20.594 13.835 ( 13.070 -5.498 0.000) 14.180 13.980 ( 1.329 2.176 0.000) 2.550 14.087 ( 5.521 -0.561 0.000) 5.550 14.671 ( -2.059 3.007 0.000) 3.644 15.022 ( -1.266 8.444 0.000) 8.539 15.169 ( -12.904 6.251 0.000) 14.338 15.248 ( -2.077 -2.192 0.000) 3.020 15.277 ( 1.263 -0.735 0.000) 1.461 15.328 ( -22.414 16.474 0.000) 27.816 15.886 ( -9.307 9.371 0.000) 13.207 16.023 ( 3.881 0.847 0.000) 3.972 16.185 ( 1.173 -0.937 0.000) 1.502 16.259 ( 1.290 4.163 0.000) 4.358 16.388 ( -1.427 -0.512 0.000) 1.516 16.437 ( 0.329 11.179 0.000) 11.184 16.621 ( 10.522 3.536 0.000) 11.101 16.934 ( -8.271 7.621 0.000) 11.247 17.126 ( 3.326 -0.588 0.000) 3.378 17.288 ( -2.423 -13.568 0.000) 13.783 17.505 ( 6.986 -6.530 0.000) 9.562 18.033 ( -2.826 -21.295 0.000) 21.481 18.489 ( -12.989 9.841 0.000) 16.296 18.872 ( -3.521 -2.356 0.000) 4.236 18.921 ( 0.354 0.464 0.000) 0.584 18.975 ( 1.510 -0.809 0.000) 1.713 19.077 ( -6.000 11.650 0.000) 13.104 19.187 ( 0.725 1.150 0.000) 1.360 ======================= Grid point 11 (8/45) ======================= q-point: ( 0.25 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 25.438 6.033 0.000) 26.143 1.457 ( 16.007 27.229 0.000) 31.586 1.800 ( 13.028 -0.741 0.000) 13.049 2.004 ( 8.745 6.821 0.000) 11.090 2.263 ( 5.492 1.853 0.000) 5.796 2.355 ( 2.628 5.454 0.000) 6.054 2.484 ( 13.031 -2.402 0.000) 13.250 2.529 ( -1.119 -1.465 0.000) 1.843 2.540 ( 37.713 4.342 0.000) 37.962 2.798 ( -4.360 7.522 0.000) 8.694 2.839 ( -3.108 -1.681 0.000) 3.534 2.857 ( 0.424 -9.551 0.000) 9.560 2.979 ( 1.705 7.169 0.000) 7.369 2.991 ( 1.620 6.136 0.000) 6.347 3.007 ( 1.788 9.880 0.000) 10.041 3.253 ( -4.447 0.083 0.000) 4.448 3.336 ( -4.299 -7.224 0.000) 8.406 3.408 ( 0.303 0.882 0.000) 0.933 3.515 ( 4.961 -5.195 0.000) 7.183 3.541 ( -10.628 -2.273 0.000) 10.868 3.682 ( 1.939 -1.456 0.000) 2.425 3.814 ( 3.572 -1.789 0.000) 3.995 3.823 ( -1.947 -0.800 0.000) 2.105 3.981 ( 1.549 1.355 0.000) 2.058 4.008 ( -4.397 6.485 0.000) 7.835 4.172 ( 1.124 -8.575 0.000) 8.649 4.243 ( 0.632 5.223 0.000) 5.261 4.370 ( -3.597 13.966 0.000) 14.422 4.519 ( 3.421 2.731 0.000) 4.377 4.592 ( -10.066 1.899 0.000) 10.244 4.637 ( 1.016 -2.570 0.000) 2.764 4.662 ( -7.103 2.388 0.000) 7.493 4.808 ( -3.524 6.235 0.000) 7.162 4.808 ( -2.599 0.759 0.000) 2.708 4.926 ( -3.802 1.778 0.000) 4.197 4.975 ( -4.361 -2.895 0.000) 5.235 5.102 ( 1.962 -1.382 0.000) 2.400 5.123 ( 9.448 0.841 0.000) 9.485 5.404 ( 2.855 -0.499 0.000) 2.898 5.448 ( 3.007 -5.500 0.000) 6.268 5.456 ( -0.406 -0.691 0.000) 0.802 5.639 ( -3.438 -3.479 0.000) 4.891 5.695 ( 0.333 4.664 0.000) 4.676 5.834 ( -9.780 -2.750 0.000) 10.159 5.971 ( -5.604 6.699 0.000) 8.734 6.025 ( -4.704 -18.945 0.000) 19.520 6.485 ( 1.495 9.061 0.000) 9.183 6.579 ( 0.275 -9.088 0.000) 9.092 6.646 ( 2.297 -15.793 0.000) 15.959 6.670 ( 0.226 1.508 0.000) 1.525 7.148 ( 2.379 6.216 0.000) 6.656 7.176 ( 2.707 -8.129 0.000) 8.568 7.243 ( 1.114 3.143 0.000) 3.335 7.362 ( 1.626 -3.044 0.000) 3.451 7.410 ( -1.149 1.627 0.000) 1.991 7.471 ( -7.156 -1.768 0.000) 7.372 7.624 ( -1.507 2.717 0.000) 3.107 7.910 ( 1.026 -2.021 0.000) 2.266 8.245 ( -0.318 -14.618 0.000) 14.622 8.250 ( -7.007 -13.646 0.000) 15.340 8.839 ( -2.395 6.140 0.000) 6.591 9.349 ( -16.448 8.579 0.000) 18.551 9.351 ( -1.195 -7.737 0.000) 7.829 9.733 ( -9.930 -3.698 0.000) 10.597 9.980 ( 6.884 3.890 0.000) 7.907 10.129 ( 0.500 10.880 0.000) 10.891 10.163 ( 4.446 2.096 0.000) 4.915 10.182 ( -1.417 3.856 0.000) 4.108 10.395 ( 0.216 -4.985 0.000) 4.990 10.516 ( 1.085 -4.690 0.000) 4.814 10.548 ( -3.302 -4.773 0.000) 5.804 10.726 ( 1.493 19.335 0.000) 19.392 10.776 ( -6.466 4.176 0.000) 7.697 10.843 ( -4.239 4.482 0.000) 6.169 12.173 ( -0.764 -15.851 0.000) 15.870 12.275 ( -1.777 -17.745 0.000) 17.834 12.812 ( 0.050 4.482 0.000) 4.482 12.913 ( 1.204 12.434 0.000) 12.492 13.213 ( 3.646 -8.586 0.000) 9.328 13.615 ( 12.318 10.502 0.000) 16.187 13.669 ( -4.889 -11.256 0.000) 12.272 14.016 ( 2.453 3.315 0.000) 4.124 14.126 ( 13.179 -5.629 0.000) 14.331 14.264 ( 9.120 -6.808 0.000) 11.380 14.628 ( -1.618 -0.639 0.000) 1.740 14.883 ( -10.641 8.647 0.000) 13.711 15.028 ( 2.445 7.580 0.000) 7.964 15.038 ( -8.227 8.614 0.000) 11.912 15.182 ( -3.927 -2.481 0.000) 4.645 15.308 ( 1.692 1.863 0.000) 2.517 15.737 ( -6.664 4.970 0.000) 8.313 16.039 ( -12.564 1.758 0.000) 12.686 16.081 ( 1.589 -5.138 0.000) 5.378 16.203 ( -5.570 -3.252 0.000) 6.450 16.470 ( -3.849 2.714 0.000) 4.710 16.510 ( 13.061 13.949 0.000) 19.109 16.739 ( -4.306 14.490 0.000) 15.116 16.859 ( 8.282 8.775 0.000) 12.067 17.031 ( -16.828 -8.357 0.000) 18.789 17.294 ( 14.311 -5.596 0.000) 15.366 17.685 ( 9.400 -8.909 0.000) 12.951 18.020 ( -4.716 -17.369 0.000) 17.998 18.198 ( -10.786 1.850 0.000) 10.943 18.734 ( -9.335 -3.417 0.000) 9.941 18.931 ( 0.590 1.382 0.000) 1.503 19.016 ( -1.378 9.772 0.000) 9.868 19.018 ( 2.458 -0.805 0.000) 2.587 19.200 ( 0.102 0.143 0.000) 0.176 ======================= Grid point 12 (9/45) ======================= q-point: ( 0.38 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 14.097 17.929 0.000) 22.807 1.821 ( 19.880 2.583 0.000) 20.047 2.059 ( 11.954 -2.215 0.000) 12.157 2.163 ( 4.118 6.209 0.000) 7.450 2.311 ( -0.409 1.926 0.000) 1.969 2.411 ( -0.155 1.477 0.000) 1.485 2.509 ( -0.408 2.754 0.000) 2.784 2.546 ( 1.812 5.483 0.000) 5.774 2.679 ( -5.583 3.248 0.000) 6.459 2.733 ( -5.712 1.217 0.000) 5.840 2.884 ( 1.087 -7.216 0.000) 7.298 2.961 ( -1.331 13.052 0.000) 13.120 3.061 ( 9.006 3.411 0.000) 9.631 3.127 ( -1.555 -3.609 0.000) 3.930 3.136 ( 3.017 -2.519 0.000) 3.930 3.286 ( 2.250 -1.619 0.000) 2.772 3.340 ( -4.708 0.687 0.000) 4.758 3.357 ( 10.988 -3.223 0.000) 11.451 3.420 ( -1.223 -5.911 0.000) 6.037 3.628 ( 5.213 3.665 0.000) 6.372 3.783 ( 14.465 -1.294 0.000) 14.523 3.818 ( -6.193 2.178 0.000) 6.565 3.826 ( 0.746 -0.106 0.000) 0.753 3.968 ( 5.557 4.873 0.000) 7.391 3.992 ( -0.489 -3.321 0.000) 3.357 4.205 ( 2.990 -2.267 0.000) 3.752 4.231 ( -2.878 6.058 0.000) 6.707 4.374 ( 4.128 9.049 0.000) 9.946 4.430 ( -4.853 6.200 0.000) 7.873 4.474 ( -6.588 1.119 0.000) 6.682 4.535 ( -2.510 6.109 0.000) 6.605 4.714 ( 4.414 -4.207 0.000) 6.098 4.720 ( -6.023 10.535 0.000) 12.135 4.763 ( 1.884 -2.886 0.000) 3.446 4.889 ( -3.247 -5.099 0.000) 6.045 4.894 ( 1.443 2.066 0.000) 2.520 5.100 ( -2.894 -1.261 0.000) 3.157 5.343 ( 8.345 -0.798 0.000) 8.383 5.410 ( -2.784 -1.864 0.000) 3.350 5.436 ( -1.272 -1.806 0.000) 2.209 5.488 ( -3.308 -3.146 0.000) 4.565 5.554 ( -3.613 -1.123 0.000) 3.784 5.560 ( -10.271 -4.425 0.000) 11.184 5.693 ( -1.759 4.655 0.000) 4.976 5.825 ( -6.058 7.001 0.000) 9.258 5.890 ( -6.689 -11.820 0.000) 13.581 6.515 ( 1.350 8.486 0.000) 8.593 6.566 ( -1.129 0.917 0.000) 1.455 6.678 ( 0.729 -14.703 0.000) 14.721 6.683 ( 0.497 -7.674 0.000) 7.690 7.209 ( 3.283 2.459 0.000) 4.102 7.250 ( 3.341 -5.665 0.000) 6.576 7.269 ( 0.974 2.134 0.000) 2.346 7.350 ( -3.676 -1.945 0.000) 4.159 7.406 ( 2.054 -2.334 0.000) 3.109 7.416 ( 2.122 -1.652 0.000) 2.689 7.590 ( -0.891 5.013 0.000) 5.092 7.846 ( -7.584 -2.295 0.000) 7.924 8.160 ( -0.559 -10.641 0.000) 10.655 8.221 ( -1.549 -12.152 0.000) 12.250 8.809 ( -0.046 6.444 0.000) 6.444 9.039 ( -12.042 7.770 0.000) 14.331 9.336 ( 0.184 -7.649 0.000) 7.651 9.519 ( -9.100 -5.487 0.000) 10.626 10.109 ( 2.462 5.595 0.000) 6.113 10.124 ( -0.629 10.276 0.000) 10.295 10.177 ( 3.821 4.104 0.000) 5.607 10.256 ( 4.018 -0.535 0.000) 4.054 10.378 ( -1.578 -3.305 0.000) 3.662 10.448 ( -5.661 -2.473 0.000) 6.178 10.534 ( 0.782 -4.417 0.000) 4.486 10.634 ( -5.222 -3.170 0.000) 6.109 10.769 ( 2.338 16.897 0.000) 17.058 10.827 ( -0.030 13.632 0.000) 13.632 12.171 ( 0.536 -16.222 0.000) 16.231 12.234 ( -2.022 -17.107 0.000) 17.226 12.836 ( 2.143 4.616 0.000) 5.090 12.925 ( -0.526 8.521 0.000) 8.538 13.261 ( 2.610 -7.764 0.000) 8.191 13.516 ( -8.367 -7.991 0.000) 11.569 13.899 ( 12.069 9.709 0.000) 15.490 14.075 ( 2.301 5.545 0.000) 6.003 14.355 ( 7.948 -5.212 0.000) 9.505 14.418 ( 4.874 -6.567 0.000) 8.178 14.615 ( 0.467 -3.062 0.000) 3.098 14.726 ( -4.968 1.488 0.000) 5.186 14.940 ( -1.100 5.300 0.000) 5.413 15.070 ( -3.980 7.932 0.000) 8.874 15.159 ( 7.473 -3.087 0.000) 8.086 15.360 ( 3.641 4.032 0.000) 5.433 15.579 ( -8.343 2.774 0.000) 8.793 15.738 ( -14.623 5.022 0.000) 15.461 16.054 ( -3.136 -3.584 0.000) 4.763 16.190 ( 5.319 -5.955 0.000) 7.984 16.246 ( -12.244 -0.149 0.000) 12.245 16.651 ( -13.970 -6.033 0.000) 15.217 16.815 ( 2.865 12.502 0.000) 12.826 16.826 ( 12.854 14.954 0.000) 19.719 16.967 ( 6.165 11.749 0.000) 13.269 17.690 ( 20.570 -8.073 0.000) 22.097 17.710 ( -19.190 9.021 0.000) 21.204 17.883 ( 9.255 -11.698 0.000) 14.917 18.115 ( -2.510 -18.793 0.000) 18.960 18.485 ( -14.135 -5.757 0.000) 15.263 18.945 ( 0.775 2.973 0.000) 3.072 18.990 ( -1.244 7.511 0.000) 7.613 19.075 ( 2.859 -0.781 0.000) 2.964 19.183 ( -1.699 -0.312 0.000) 1.727 ======================= Grid point 13 (10/45) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.016 ( -3.702 9.996 0.000) 10.659 2.016 ( 3.702 9.996 0.000) 10.659 2.199 ( -7.701 -0.677 0.000) 7.731 2.199 ( 7.701 -0.677 0.000) 7.731 2.353 ( -8.236 -0.390 0.000) 8.245 2.353 ( 8.236 -0.390 0.000) 8.245 2.515 ( -1.119 8.740 0.000) 8.812 2.515 ( 1.119 8.740 0.000) 8.812 2.629 ( -3.086 0.572 0.000) 3.139 2.629 ( 3.086 0.572 0.000) 3.139 2.927 ( -0.850 -0.090 0.000) 0.855 2.927 ( 0.850 -0.090 0.000) 0.855 3.151 ( -0.449 6.038 0.000) 6.054 3.151 ( 0.449 6.038 0.000) 6.054 3.189 ( -6.815 2.513 0.000) 7.263 3.189 ( 6.815 2.513 0.000) 7.263 3.369 ( -0.233 -8.529 0.000) 8.532 3.369 ( 0.233 -8.529 0.000) 8.532 3.534 ( -8.059 0.218 0.000) 8.062 3.534 ( 8.059 0.218 0.000) 8.062 3.809 ( -2.225 -2.507 0.000) 3.352 3.809 ( 2.225 -2.507 0.000) 3.352 3.975 ( -0.612 -6.864 0.000) 6.892 3.975 ( 0.612 -6.864 0.000) 6.892 4.122 ( -6.694 7.691 0.000) 10.196 4.122 ( 6.694 7.691 0.000) 10.196 4.338 ( -3.956 7.344 0.000) 8.342 4.338 ( 3.956 7.344 0.000) 8.342 4.448 ( -0.070 5.451 0.000) 5.452 4.448 ( 0.070 5.451 0.000) 5.452 4.564 ( -5.366 8.047 0.000) 9.672 4.564 ( 5.366 8.047 0.000) 9.672 4.809 ( -3.400 -3.089 0.000) 4.593 4.809 ( 3.400 -3.089 0.000) 4.593 4.969 ( -10.258 -2.813 0.000) 10.636 4.969 ( 10.258 -2.813 0.000) 10.636 5.023 ( -13.855 -2.353 0.000) 14.054 5.023 ( 13.855 -2.353 0.000) 14.054 5.414 ( -0.173 -1.793 0.000) 1.801 5.414 ( 0.173 -1.793 0.000) 1.801 5.494 ( -1.435 1.246 0.000) 1.900 5.494 ( 1.435 1.246 0.000) 1.900 5.608 ( -5.549 -5.939 0.000) 8.128 5.608 ( 5.549 -5.939 0.000) 8.128 5.787 ( -0.596 3.062 0.000) 3.120 5.787 ( 0.596 3.062 0.000) 3.120 6.542 ( -0.321 6.324 0.000) 6.332 6.542 ( 0.321 6.324 0.000) 6.332 6.686 ( -0.020 -12.492 0.000) 12.492 6.686 ( 0.020 -12.492 0.000) 12.492 7.269 ( -0.335 2.190 0.000) 2.215 7.269 ( 0.335 2.190 0.000) 2.215 7.294 ( -0.237 -3.014 0.000) 3.023 7.294 ( 0.237 -3.014 0.000) 3.023 7.445 ( -0.071 -4.385 0.000) 4.386 7.445 ( 0.071 -4.385 0.000) 4.386 7.659 ( -5.104 2.666 0.000) 5.758 7.659 ( 5.104 2.666 0.000) 5.758 8.184 ( -0.894 -10.902 0.000) 10.939 8.184 ( 0.894 -10.902 0.000) 10.939 8.857 ( -1.686 6.931 0.000) 7.133 8.857 ( 1.686 6.931 0.000) 7.133 9.378 ( -1.525 -6.997 0.000) 7.162 9.378 ( 1.525 -6.997 0.000) 7.162 10.114 ( -0.005 9.104 0.000) 9.104 10.114 ( 0.005 9.104 0.000) 9.104 10.309 ( -2.122 -0.226 0.000) 2.134 10.309 ( 2.122 -0.226 0.000) 2.134 10.335 ( -0.286 -1.284 0.000) 1.316 10.335 ( 0.286 -1.284 0.000) 1.316 10.560 ( -1.758 -3.883 0.000) 4.263 10.560 ( 1.758 -3.883 0.000) 4.263 10.812 ( -0.806 15.074 0.000) 15.095 10.812 ( 0.806 15.074 0.000) 15.095 12.194 ( -1.214 -16.474 0.000) 16.518 12.194 ( 1.214 -16.474 0.000) 16.518 12.890 ( -0.626 5.590 0.000) 5.625 12.890 ( 0.626 5.590 0.000) 5.625 13.354 ( -2.502 -7.128 0.000) 7.555 13.354 ( 2.502 -7.128 0.000) 7.555 14.070 ( -1.476 7.992 0.000) 8.127 14.070 ( 1.476 7.992 0.000) 8.127 14.455 ( -0.414 -5.817 0.000) 5.832 14.455 ( 0.414 -5.817 0.000) 5.832 14.649 ( -2.238 -2.630 0.000) 3.454 14.649 ( 2.238 -2.630 0.000) 3.454 14.975 ( -1.425 3.921 0.000) 4.172 14.975 ( 1.425 3.921 0.000) 4.172 15.376 ( -11.101 1.553 0.000) 11.209 15.376 ( 11.101 1.553 0.000) 11.209 15.481 ( -2.679 5.545 0.000) 6.159 15.481 ( 2.679 5.545 0.000) 6.159 16.059 ( -4.524 -1.054 0.000) 4.645 16.059 ( 4.524 -1.054 0.000) 4.645 16.370 ( -10.095 -7.975 0.000) 12.865 16.370 ( 10.095 -7.975 0.000) 12.865 16.883 ( -0.591 13.507 0.000) 13.520 16.883 ( 0.591 13.507 0.000) 13.520 17.294 ( -17.723 12.997 0.000) 21.978 17.294 ( 17.723 12.997 0.000) 21.978 18.016 ( -7.511 -15.441 0.000) 17.171 18.016 ( 7.511 -15.441 0.000) 17.171 18.145 ( -15.604 -7.911 0.000) 17.495 18.145 ( 15.604 -7.911 0.000) 17.495 18.965 ( -0.245 5.185 0.000) 5.191 18.965 ( 0.245 5.185 0.000) 5.191 19.135 ( -1.483 -0.626 0.000) 1.610 19.135 ( 1.483 -0.626 0.000) 1.610 ======================= Grid point 18 (11/45) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 0.000 23.226 0.000) 23.226 1.147 ( 0.000 26.930 0.000) 26.930 1.332 ( 0.000 -18.263 0.000) 18.263 1.612 ( 0.000 -20.169 0.000) 20.169 2.041 ( 0.000 19.138 0.000) 19.138 2.210 ( 0.000 40.469 0.000) 40.469 2.354 ( 0.000 -12.943 0.000) 12.943 2.378 ( 0.000 4.434 0.000) 4.434 2.506 ( 0.000 1.795 0.000) 1.795 2.917 ( 0.000 5.589 0.000) 5.589 2.955 ( 0.000 -26.892 0.000) 26.892 2.983 ( 0.000 -1.816 0.000) 1.816 3.021 ( 0.000 1.904 0.000) 1.904 3.059 ( 0.000 -1.431 0.000) 1.431 3.253 ( 0.000 3.367 0.000) 3.367 3.302 ( 0.000 9.640 0.000) 9.640 3.336 ( 0.000 -4.462 0.000) 4.462 3.380 ( 0.000 19.606 0.000) 19.606 3.381 ( 0.000 1.008 0.000) 1.008 3.507 ( 0.000 6.808 0.000) 6.808 3.721 ( 0.000 -12.252 0.000) 12.252 3.755 ( 0.000 -8.930 0.000) 8.930 3.926 ( 0.000 -9.535 0.000) 9.535 3.930 ( 0.000 -0.711 0.000) 0.711 3.955 ( 0.000 -1.770 0.000) 1.770 3.959 ( 0.000 -4.090 0.000) 4.090 4.386 ( 0.000 7.919 0.000) 7.919 4.487 ( 0.000 1.371 0.000) 1.371 4.510 ( 0.000 -0.932 0.000) 0.932 4.522 ( 0.000 -5.165 0.000) 5.165 4.812 ( 0.000 7.698 0.000) 7.698 4.945 ( 0.000 -4.658 0.000) 4.658 4.968 ( 0.000 2.477 0.000) 2.477 5.006 ( 0.000 -1.504 0.000) 1.504 5.087 ( 0.000 4.339 0.000) 4.339 5.095 ( 0.000 15.507 0.000) 15.507 5.114 ( 0.000 -0.070 0.000) 0.070 5.163 ( 0.000 4.565 0.000) 4.565 5.231 ( 0.000 -1.850 0.000) 1.850 5.308 ( 0.000 6.267 0.000) 6.267 5.338 ( 0.000 -9.135 0.000) 9.135 5.588 ( 0.000 -0.506 0.000) 0.506 5.613 ( 0.000 -3.009 0.000) 3.009 5.643 ( 0.000 -23.654 0.000) 23.654 5.827 ( 0.000 12.109 0.000) 12.109 6.182 ( 0.000 -22.331 0.000) 22.331 6.231 ( 0.000 7.381 0.000) 7.381 6.359 ( 0.000 -7.189 0.000) 7.189 6.683 ( 0.000 11.874 0.000) 11.874 6.895 ( 0.000 -9.628 0.000) 9.628 6.923 ( 0.000 16.262 0.000) 16.262 7.208 ( 0.000 -10.534 0.000) 10.534 7.345 ( 0.000 10.106 0.000) 10.106 7.350 ( 0.000 7.591 0.000) 7.591 7.525 ( 0.000 -7.697 0.000) 7.697 7.529 ( 0.000 -10.194 0.000) 10.194 7.611 ( 0.000 8.560 0.000) 8.560 7.799 ( 0.000 -10.895 0.000) 10.895 7.918 ( 0.000 5.524 0.000) 5.524 8.087 ( 0.000 -13.547 0.000) 13.547 9.072 ( 0.000 8.971 0.000) 8.971 9.250 ( 0.000 -8.937 0.000) 8.937 9.886 ( 0.000 0.108 0.000) 0.108 9.902 ( 0.000 -1.363 0.000) 1.363 9.946 ( 0.000 5.011 0.000) 5.011 10.050 ( 0.000 -5.465 0.000) 5.465 10.189 ( 0.000 7.964 0.000) 7.964 10.297 ( 0.000 1.843 0.000) 1.843 10.327 ( 0.000 3.383 0.000) 3.383 10.405 ( 0.000 -4.406 0.000) 4.406 10.578 ( 0.000 10.670 0.000) 10.670 10.897 ( 0.000 -17.591 0.000) 17.591 11.250 ( 0.000 30.966 0.000) 30.966 11.325 ( 0.000 26.363 0.000) 26.363 11.843 ( 0.000 -25.002 0.000) 25.002 11.850 ( 0.000 -29.295 0.000) 29.295 12.892 ( 0.000 2.073 0.000) 2.073 12.911 ( 0.000 0.009 0.000) 0.009 13.148 ( 0.000 4.857 0.000) 4.857 13.263 ( 0.000 -6.282 0.000) 6.282 13.505 ( 0.000 2.003 0.000) 2.003 13.575 ( 0.000 -4.662 0.000) 4.662 14.021 ( 0.000 3.040 0.000) 3.040 14.063 ( 0.000 -0.828 0.000) 0.828 14.872 ( 0.000 11.634 0.000) 11.634 15.096 ( 0.000 -10.532 0.000) 10.532 15.205 ( 0.000 5.551 0.000) 5.551 15.266 ( 0.000 -1.310 0.000) 1.310 15.433 ( 0.000 6.793 0.000) 6.793 15.569 ( 0.000 -7.061 0.000) 7.061 16.093 ( 0.000 8.250 0.000) 8.250 16.148 ( 0.000 4.537 0.000) 4.537 16.228 ( 0.000 -3.439 0.000) 3.439 16.258 ( 0.000 -7.937 0.000) 7.937 16.385 ( 0.000 7.555 0.000) 7.555 16.507 ( 0.000 -4.148 0.000) 4.148 16.633 ( 0.000 9.020 0.000) 9.020 16.791 ( 0.000 -6.768 0.000) 6.768 17.148 ( 0.000 5.354 0.000) 5.354 17.287 ( 0.000 -7.992 0.000) 7.992 17.449 ( 0.000 15.960 0.000) 15.960 17.791 ( 0.000 -18.316 0.000) 18.316 18.775 ( 0.000 5.103 0.000) 5.103 18.854 ( 0.000 -3.195 0.000) 3.195 18.924 ( 0.000 0.565 0.000) 0.565 18.939 ( 0.000 -0.979 0.000) 0.979 19.200 ( 0.000 1.878 0.000) 1.878 19.236 ( 0.000 -1.743 0.000) 1.743 ======================= Grid point 19 (12/45) ======================= q-point: ( 0.12 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 15.438 17.766 0.000) 23.536 1.432 ( 9.027 -15.326 0.000) 17.787 1.512 ( 27.182 19.659 0.000) 33.546 1.850 ( 20.443 -13.996 0.000) 24.775 2.092 ( 4.682 17.216 0.000) 17.841 2.238 ( 2.537 21.792 0.000) 21.939 2.382 ( 2.496 -12.049 0.000) 12.305 2.409 ( 0.237 -0.545 0.000) 0.594 2.478 ( 2.427 14.045 0.000) 14.254 2.773 ( -8.470 -6.571 0.000) 10.720 2.864 ( -3.066 5.615 0.000) 6.397 2.989 ( -0.480 -4.761 0.000) 4.785 3.018 ( -2.625 0.105 0.000) 2.628 3.158 ( 3.286 -11.092 0.000) 11.568 3.293 ( -1.017 8.387 0.000) 8.448 3.303 ( 4.088 4.698 0.000) 6.227 3.325 ( -0.245 14.568 0.000) 14.570 3.363 ( -3.080 1.762 0.000) 3.548 3.419 ( 4.082 -4.776 0.000) 6.283 3.453 ( -2.973 5.359 0.000) 6.128 3.640 ( -7.667 -11.112 0.000) 13.500 3.723 ( -2.476 -16.592 0.000) 16.775 3.909 ( -1.224 3.177 0.000) 3.405 3.961 ( 5.242 1.571 0.000) 5.472 3.967 ( 1.352 -1.555 0.000) 2.060 4.050 ( 4.623 -4.495 0.000) 6.448 4.368 ( -0.167 9.991 0.000) 9.993 4.477 ( -0.645 1.568 0.000) 1.695 4.527 ( 0.234 -2.806 0.000) 2.816 4.566 ( 1.858 -8.792 0.000) 8.986 4.882 ( 0.871 5.257 0.000) 5.329 4.935 ( -2.933 3.104 0.000) 4.270 4.944 ( -0.993 -1.061 0.000) 1.453 4.963 ( -5.271 7.122 0.000) 8.860 5.017 ( -2.473 3.516 0.000) 4.299 5.026 ( -2.382 14.487 0.000) 14.682 5.071 ( -1.875 1.434 0.000) 2.360 5.145 ( -2.860 6.444 0.000) 7.050 5.251 ( 5.026 -1.347 0.000) 5.203 5.359 ( 0.712 -11.606 0.000) 11.627 5.368 ( 2.782 2.935 0.000) 4.044 5.606 ( -0.212 -2.380 0.000) 2.389 5.642 ( 2.150 -6.453 0.000) 6.802 5.662 ( 1.151 -22.656 0.000) 22.686 5.854 ( 2.075 10.410 0.000) 10.615 6.195 ( 1.738 -22.190 0.000) 22.258 6.208 ( -2.414 7.377 0.000) 7.762 6.340 ( -1.714 -7.996 0.000) 8.178 6.684 ( 0.552 12.568 0.000) 12.580 6.907 ( -1.242 15.979 0.000) 16.027 6.921 ( 1.870 -11.453 0.000) 11.605 7.202 ( -0.444 -11.357 0.000) 11.366 7.321 ( -1.516 10.260 0.000) 10.372 7.342 ( -0.642 6.346 0.000) 6.378 7.475 ( -3.304 -3.830 0.000) 5.058 7.489 ( -3.505 -8.426 0.000) 9.126 7.673 ( 3.426 6.123 0.000) 7.016 7.870 ( 5.069 -13.457 0.000) 14.380 7.921 ( 0.238 5.007 0.000) 5.013 8.075 ( -1.383 -11.968 0.000) 12.047 9.044 ( -2.285 8.967 0.000) 9.253 9.222 ( -2.132 -8.993 0.000) 9.243 9.789 ( -9.371 3.326 0.000) 9.944 9.844 ( -6.088 -2.607 0.000) 6.623 9.976 ( 3.177 6.118 0.000) 6.893 10.102 ( 3.863 -6.639 0.000) 7.681 10.184 ( 0.267 7.537 0.000) 7.541 10.295 ( -0.293 0.523 0.000) 0.600 10.339 ( 0.818 2.718 0.000) 2.838 10.411 ( 0.506 -4.337 0.000) 4.367 10.557 ( -1.911 7.319 0.000) 7.564 10.806 ( -7.282 -14.441 0.000) 16.173 11.240 ( -0.806 30.744 0.000) 30.755 11.275 ( -3.447 26.338 0.000) 26.563 11.798 ( -3.042 -25.632 0.000) 25.812 11.836 ( -1.159 -29.139 0.000) 29.162 12.910 ( 1.133 4.603 0.000) 4.740 12.990 ( 5.001 -3.495 0.000) 6.101 13.150 ( 1.258 10.789 0.000) 10.862 13.368 ( 6.320 -12.035 0.000) 13.594 13.571 ( 7.305 6.034 0.000) 9.475 13.705 ( 11.154 -7.314 0.000) 13.338 14.032 ( 1.202 2.835 0.000) 3.080 14.076 ( 1.732 -1.419 0.000) 2.239 14.815 ( -4.415 10.504 0.000) 11.394 15.018 ( -4.838 -8.560 0.000) 9.833 15.251 ( 1.855 2.926 0.000) 3.464 15.281 ( 1.616 -0.173 0.000) 1.625 15.286 ( -11.783 6.135 0.000) 13.285 15.391 ( -13.953 -3.769 0.000) 14.453 16.068 ( -7.977 7.345 0.000) 10.843 16.092 ( -1.022 5.859 0.000) 5.948 16.163 ( -3.421 -2.520 0.000) 4.249 16.217 ( -3.582 -6.044 0.000) 7.026 16.497 ( 9.776 8.567 0.000) 12.999 16.630 ( 12.446 -3.760 0.000) 13.001 16.678 ( 2.791 13.046 0.000) 13.341 16.922 ( 5.436 -11.092 0.000) 12.353 17.171 ( 2.037 6.156 0.000) 6.484 17.287 ( -13.002 14.631 0.000) 19.573 17.339 ( 4.551 -9.739 0.000) 10.750 17.637 ( -10.249 -19.772 0.000) 22.270 18.666 ( -9.952 7.998 0.000) 12.767 18.795 ( -5.950 -5.326 0.000) 7.985 18.934 ( 0.972 0.912 0.000) 1.333 18.955 ( 1.414 -1.137 0.000) 1.815 19.187 ( -1.310 2.228 0.000) 2.585 19.207 ( -1.106 0.205 0.000) 1.124 ======================= Grid point 20 (13/45) ======================= q-point: ( 0.25 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 19.992 9.830 0.000) 22.278 1.682 ( 13.832 -9.364 0.000) 16.704 1.971 ( 12.767 23.722 0.000) 26.939 2.221 ( 6.679 12.909 0.000) 14.535 2.304 ( 13.906 -1.962 0.000) 14.044 2.371 ( -0.130 -4.616 0.000) 4.618 2.417 ( 16.873 -6.388 0.000) 18.042 2.449 ( 3.511 -9.045 0.000) 9.702 2.594 ( 1.191 5.045 0.000) 5.184 2.698 ( 5.654 -4.293 0.000) 7.099 2.824 ( -0.903 4.807 0.000) 4.891 2.969 ( -2.899 10.416 0.000) 10.812 2.973 ( -0.500 -6.651 0.000) 6.670 3.163 ( -1.088 -4.249 0.000) 4.386 3.250 ( -3.737 2.494 0.000) 4.493 3.270 ( -2.323 7.226 0.000) 7.590 3.310 ( 1.074 15.211 0.000) 15.249 3.411 ( -2.274 -1.000 0.000) 2.484 3.444 ( -9.296 -6.364 0.000) 11.266 3.459 ( 11.801 3.195 0.000) 12.226 3.533 ( 3.523 -8.957 0.000) 9.625 3.721 ( 5.525 -14.285 0.000) 15.316 3.900 ( 0.189 7.473 0.000) 7.476 3.995 ( 0.569 -1.457 0.000) 1.564 4.088 ( 5.296 2.274 0.000) 5.764 4.109 ( 0.215 2.445 0.000) 2.455 4.388 ( 1.575 9.838 0.000) 9.963 4.468 ( -0.016 -0.787 0.000) 0.787 4.503 ( -0.993 -4.078 0.000) 4.197 4.561 ( -2.571 -5.665 0.000) 6.221 4.725 ( -10.489 3.892 0.000) 11.188 4.820 ( -7.131 -5.428 0.000) 8.962 4.825 ( -6.381 11.702 0.000) 13.329 4.863 ( -4.483 3.215 0.000) 5.517 4.999 ( -0.733 12.722 0.000) 12.743 5.024 ( -1.631 5.208 0.000) 5.458 5.081 ( 1.431 -1.421 0.000) 2.017 5.223 ( 7.877 12.244 0.000) 14.559 5.356 ( 3.877 -2.842 0.000) 4.807 5.356 ( -0.923 -12.548 0.000) 12.582 5.400 ( 0.852 1.199 0.000) 1.471 5.575 ( -2.158 -1.576 0.000) 2.672 5.641 ( -4.456 -17.100 0.000) 17.671 5.656 ( -1.559 -12.916 0.000) 13.010 5.892 ( 1.838 14.151 0.000) 14.270 6.120 ( -6.016 7.519 0.000) 9.629 6.252 ( 2.837 -21.658 0.000) 21.843 6.296 ( -1.976 -12.575 0.000) 12.729 6.713 ( 2.039 13.013 0.000) 13.172 6.879 ( -1.306 15.630 0.000) 15.685 6.967 ( 2.640 -12.514 0.000) 12.789 7.193 ( -0.580 -13.927 0.000) 13.940 7.296 ( -0.563 7.825 0.000) 7.846 7.328 ( -0.501 4.138 0.000) 4.169 7.408 ( -3.208 -3.822 0.000) 4.990 7.411 ( -2.383 -3.004 0.000) 3.834 7.721 ( 1.141 8.367 0.000) 8.444 7.920 ( -0.768 3.077 0.000) 3.171 7.947 ( 1.853 -14.371 0.000) 14.490 8.025 ( -3.023 -8.239 0.000) 8.776 8.993 ( -2.125 9.218 0.000) 9.460 9.179 ( -1.712 -9.552 0.000) 9.704 9.512 ( -15.328 7.732 0.000) 17.167 9.642 ( -12.300 -5.642 0.000) 13.532 10.074 ( 5.597 5.617 0.000) 7.930 10.182 ( 3.466 -4.452 0.000) 5.642 10.209 ( 1.730 4.146 0.000) 4.492 10.283 ( -0.766 -0.196 0.000) 0.791 10.348 ( -0.066 1.767 0.000) 1.768 10.421 ( 0.377 -4.783 0.000) 4.798 10.504 ( -2.945 4.131 0.000) 5.074 10.656 ( -6.070 -8.789 0.000) 10.682 11.225 ( -0.995 26.095 0.000) 26.114 11.226 ( -0.358 29.865 0.000) 29.867 11.751 ( -1.198 -26.180 0.000) 26.207 11.809 ( -1.258 -28.656 0.000) 28.684 12.925 ( 0.620 6.695 0.000) 6.724 13.062 ( 1.950 -7.323 0.000) 7.578 13.172 ( -0.275 13.543 0.000) 13.546 13.430 ( -1.285 -12.984 0.000) 13.047 13.808 ( 13.643 9.425 0.000) 16.582 13.983 ( 13.604 -8.549 0.000) 16.067 14.083 ( 3.786 3.594 0.000) 5.220 14.159 ( 5.954 -4.395 0.000) 7.400 14.726 ( -3.394 9.519 0.000) 10.106 14.939 ( -2.336 -10.881 0.000) 11.129 15.025 ( -11.580 6.296 0.000) 13.181 15.110 ( -10.902 -1.512 0.000) 11.007 15.269 ( 0.779 5.787 0.000) 5.839 15.330 ( 2.663 -0.492 0.000) 2.708 15.887 ( -9.240 8.849 0.000) 12.793 16.022 ( -9.800 -4.187 0.000) 10.657 16.050 ( -2.206 1.887 0.000) 2.903 16.123 ( -4.419 -4.607 0.000) 6.383 16.606 ( -11.501 10.530 0.000) 15.594 16.787 ( 16.893 13.860 0.000) 21.851 16.831 ( -14.570 -11.678 0.000) 18.672 16.988 ( 19.409 -2.530 0.000) 19.573 17.094 ( -0.335 21.472 0.000) 21.475 17.228 ( 3.583 5.309 0.000) 6.405 17.457 ( 6.167 -13.613 0.000) 14.945 17.550 ( 1.670 -25.058 0.000) 25.113 18.391 ( -15.263 11.808 0.000) 19.297 18.602 ( -12.036 -9.359 0.000) 15.246 18.963 ( 1.710 1.765 0.000) 2.457 18.995 ( 2.328 -1.468 0.000) 2.752 19.152 ( -1.735 4.163 0.000) 4.510 19.196 ( -0.681 -0.851 0.000) 1.090 ======================= Grid point 21 (14/45) ======================= q-point: ( 0.38 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( 17.727 4.796 0.000) 18.364 1.990 ( 14.816 -4.611 0.000) 15.517 2.146 ( 6.060 17.655 0.000) 18.666 2.328 ( 2.480 10.228 0.000) 10.525 2.346 ( -2.482 -0.839 0.000) 2.620 2.441 ( 1.083 1.687 0.000) 2.005 2.513 ( 2.251 -6.409 0.000) 6.793 2.551 ( -1.118 -7.021 0.000) 7.110 2.763 ( 6.839 0.769 0.000) 6.882 2.787 ( -2.837 7.786 0.000) 8.287 2.796 ( -0.016 3.683 0.000) 3.683 2.963 ( -1.550 -7.256 0.000) 7.420 2.997 ( 7.665 -1.521 0.000) 7.815 3.094 ( -0.158 -5.445 0.000) 5.447 3.193 ( -1.724 2.354 0.000) 2.918 3.287 ( -4.736 -5.099 0.000) 6.959 3.308 ( 6.201 2.991 0.000) 6.885 3.356 ( -1.989 -1.097 0.000) 2.272 3.373 ( 0.995 5.506 0.000) 5.595 3.536 ( -0.346 -9.737 0.000) 9.743 3.833 ( 13.716 5.446 0.000) 14.758 3.882 ( 0.804 1.383 0.000) 1.600 3.886 ( -2.589 5.364 0.000) 5.957 3.954 ( -4.394 -1.721 0.000) 4.719 4.134 ( 9.101 8.127 0.000) 12.202 4.191 ( 11.031 -0.228 0.000) 11.034 4.394 ( -1.293 10.148 0.000) 10.230 4.470 ( 1.437 1.015 0.000) 1.759 4.498 ( -2.788 -0.303 0.000) 2.805 4.553 ( -2.568 6.961 0.000) 7.420 4.557 ( 3.190 -6.433 0.000) 7.180 4.718 ( -1.697 7.533 0.000) 7.722 4.740 ( -1.761 -10.149 0.000) 10.301 4.771 ( -3.387 1.123 0.000) 3.568 4.945 ( -6.115 11.263 0.000) 12.816 4.996 ( 0.733 12.247 0.000) 12.269 5.088 ( -2.233 -1.689 0.000) 2.800 5.279 ( -3.740 -3.366 0.000) 5.032 5.323 ( -2.164 -13.544 0.000) 13.716 5.326 ( -9.726 -5.623 0.000) 11.235 5.464 ( 3.613 1.338 0.000) 3.852 5.507 ( -2.584 -2.308 0.000) 3.465 5.533 ( -1.640 -0.427 0.000) 1.695 5.588 ( -3.914 -8.444 0.000) 9.307 5.931 ( 1.285 14.274 0.000) 14.331 5.984 ( -5.181 10.550 0.000) 11.754 6.275 ( -0.045 -19.068 0.000) 19.068 6.288 ( 0.493 -21.097 0.000) 21.103 6.760 ( 2.298 13.843 0.000) 14.033 6.850 ( -1.646 15.317 0.000) 15.406 7.034 ( 3.569 -13.449 0.000) 13.915 7.165 ( -2.139 -15.296 0.000) 15.445 7.305 ( 1.228 4.814 0.000) 4.968 7.326 ( 0.277 3.221 0.000) 3.233 7.376 ( -0.071 -1.676 0.000) 1.677 7.382 ( -0.453 -2.717 0.000) 2.754 7.735 ( 0.756 9.890 0.000) 9.919 7.866 ( -4.281 4.028 0.000) 5.878 7.963 ( 0.135 -13.207 0.000) 13.208 7.978 ( -1.101 -7.466 0.000) 7.547 8.968 ( 0.149 9.459 0.000) 9.460 9.159 ( 0.242 -9.921 0.000) 9.924 9.208 ( -12.269 9.137 0.000) 15.298 9.381 ( -11.040 -8.364 0.000) 13.850 10.189 ( 4.490 3.616 0.000) 5.765 10.243 ( 1.079 1.836 0.000) 2.130 10.247 ( 2.915 -0.534 0.000) 2.964 10.271 ( -0.090 0.254 0.000) 0.270 10.338 ( -0.613 2.087 0.000) 2.175 10.431 ( 0.859 -5.700 0.000) 5.764 10.438 ( -3.290 3.757 0.000) 4.994 10.547 ( -4.532 -5.682 0.000) 7.268 11.224 ( 0.413 25.676 0.000) 25.679 11.226 ( 0.248 28.171 0.000) 28.172 11.745 ( 0.425 -26.159 0.000) 26.163 11.784 ( -1.118 -27.645 0.000) 27.668 12.955 ( 2.517 7.272 0.000) 7.695 13.106 ( 2.935 -8.050 0.000) 8.568 13.124 ( -3.891 11.142 0.000) 11.802 13.336 ( -6.456 -10.355 0.000) 12.203 14.076 ( 10.371 8.235 0.000) 13.243 14.176 ( 4.119 5.094 0.000) 6.551 14.226 ( 8.562 -7.405 0.000) 11.320 14.286 ( 4.881 -6.413 0.000) 8.059 14.687 ( -0.082 9.474 0.000) 9.475 14.827 ( -7.029 7.364 0.000) 10.180 14.915 ( -0.309 -12.407 0.000) 12.410 14.951 ( -4.266 -4.006 0.000) 5.852 15.316 ( 4.358 7.948 0.000) 9.064 15.402 ( 4.620 -0.774 0.000) 4.684 15.677 ( -10.372 6.547 0.000) 12.265 15.778 ( -12.403 -2.228 0.000) 12.601 16.018 ( -0.303 1.033 0.000) 1.076 16.085 ( 1.974 -4.916 0.000) 5.298 16.309 ( -13.809 7.099 0.000) 15.527 16.485 ( -15.638 -9.761 0.000) 18.434 17.149 ( 13.194 17.379 0.000) 21.820 17.159 ( 3.781 21.322 0.000) 21.654 17.256 ( 7.883 16.952 0.000) 18.695 17.467 ( 18.127 -14.501 0.000) 23.214 17.594 ( 7.915 -17.040 0.000) 18.789 17.595 ( 0.941 -21.808 0.000) 21.829 18.045 ( -17.097 12.478 0.000) 21.166 18.302 ( -16.113 -12.288 0.000) 20.263 19.005 ( 2.257 2.851 0.000) 3.636 19.050 ( 2.829 -1.773 0.000) 3.339 19.110 ( -2.326 4.462 0.000) 5.032 19.166 ( -2.126 -1.627 0.000) 2.678 ======================= Grid point 22 (15/45) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( -7.552 5.110 0.000) 9.118 2.200 ( 7.552 5.110 0.000) 9.118 2.228 ( -4.126 2.655 0.000) 4.907 2.228 ( 4.126 2.655 0.000) 4.907 2.366 ( -4.410 4.935 0.000) 6.618 2.366 ( 4.410 4.935 0.000) 6.618 2.537 ( -0.021 -7.974 0.000) 7.974 2.537 ( 0.021 -7.974 0.000) 7.974 2.742 ( -0.014 10.557 0.000) 10.557 2.742 ( 0.014 10.557 0.000) 10.557 2.893 ( -0.995 -3.458 0.000) 3.598 2.893 ( 0.995 -3.458 0.000) 3.598 3.122 ( -1.662 -0.887 0.000) 1.884 3.122 ( 1.662 -0.887 0.000) 1.884 3.204 ( -2.392 -7.542 0.000) 7.912 3.204 ( 2.392 -7.542 0.000) 7.912 3.353 ( -0.727 7.359 0.000) 7.395 3.353 ( 0.727 7.359 0.000) 7.395 3.489 ( -6.428 -5.978 0.000) 8.779 3.489 ( 6.428 -5.978 0.000) 8.779 3.818 ( -0.704 3.404 0.000) 3.476 3.818 ( 0.704 3.404 0.000) 3.476 3.885 ( -0.002 -3.266 0.000) 3.266 3.885 ( 0.002 -3.266 0.000) 3.266 4.364 ( -0.814 16.133 0.000) 16.154 4.364 ( 0.814 16.133 0.000) 16.154 4.475 ( -1.105 5.160 0.000) 5.277 4.475 ( 1.105 5.160 0.000) 5.277 4.525 ( -3.614 1.914 0.000) 4.090 4.525 ( 3.614 1.914 0.000) 4.090 4.650 ( -4.017 -5.519 0.000) 6.826 4.650 ( 4.017 -5.519 0.000) 6.826 4.778 ( -3.418 3.440 0.000) 4.850 4.778 ( 3.418 3.440 0.000) 4.850 4.867 ( -15.599 -5.393 0.000) 16.505 4.867 ( 15.599 -5.393 0.000) 16.505 5.054 ( -2.105 6.618 0.000) 6.945 5.054 ( 2.105 6.618 0.000) 6.945 5.277 ( -0.174 -12.982 0.000) 12.983 5.277 ( 0.174 -12.982 0.000) 12.983 5.509 ( -0.052 0.443 0.000) 0.447 5.509 ( 0.052 0.443 0.000) 0.447 5.521 ( -0.274 -1.182 0.000) 1.213 5.521 ( 0.274 -1.182 0.000) 1.213 5.939 ( -0.000 13.043 0.000) 13.043 5.939 ( 0.000 13.043 0.000) 13.043 6.283 ( -0.455 -20.914 0.000) 20.918 6.283 ( 0.455 -20.914 0.000) 20.918 6.808 ( -0.469 14.808 0.000) 14.816 6.808 ( 0.469 14.808 0.000) 14.816 7.108 ( -0.899 -14.620 0.000) 14.648 7.108 ( 0.899 -14.620 0.000) 14.648 7.327 ( -0.047 3.198 0.000) 3.199 7.327 ( 0.047 3.198 0.000) 3.199 7.380 ( -0.001 -2.259 0.000) 2.259 7.380 ( 0.001 -2.259 0.000) 2.259 7.776 ( -1.876 8.493 0.000) 8.698 7.776 ( 1.876 8.493 0.000) 8.698 7.966 ( -0.012 -10.801 0.000) 10.801 7.966 ( 0.012 -10.801 0.000) 10.801 9.021 ( -1.397 9.430 0.000) 9.533 9.021 ( 1.397 9.430 0.000) 9.533 9.210 ( -1.346 -9.673 0.000) 9.766 9.210 ( 1.346 -9.673 0.000) 9.766 10.241 ( -0.106 3.239 0.000) 3.241 10.241 ( 0.106 3.239 0.000) 3.241 10.284 ( -0.018 -1.957 0.000) 1.957 10.284 ( 0.018 -1.957 0.000) 1.957 10.362 ( -2.849 4.550 0.000) 5.368 10.362 ( 2.849 4.550 0.000) 5.368 10.468 ( -2.626 -5.459 0.000) 6.057 10.468 ( 2.626 -5.459 0.000) 6.057 11.230 ( -0.000 26.417 0.000) 26.417 11.230 ( 0.000 26.417 0.000) 26.417 11.761 ( -0.421 -26.579 0.000) 26.582 11.761 ( 0.421 -26.579 0.000) 26.582 13.031 ( -1.136 8.394 0.000) 8.471 13.031 ( 1.136 8.394 0.000) 8.471 13.199 ( -1.728 -8.613 0.000) 8.784 13.199 ( 1.728 -8.613 0.000) 8.784 14.209 ( -1.084 6.197 0.000) 6.291 14.209 ( 1.084 6.197 0.000) 6.291 14.329 ( -0.447 -6.487 0.000) 6.503 14.329 ( 0.447 -6.487 0.000) 6.503 14.721 ( -1.018 8.860 0.000) 8.919 14.721 ( 1.018 8.860 0.000) 8.919 14.912 ( -0.003 -8.702 0.000) 8.702 14.912 ( 0.003 -8.702 0.000) 8.702 15.465 ( -4.287 5.990 0.000) 7.366 15.465 ( 4.287 5.990 0.000) 7.366 15.542 ( -3.023 -0.644 0.000) 3.091 15.542 ( 3.023 -0.644 0.000) 3.091 16.082 ( -6.890 4.370 0.000) 8.159 16.082 ( 6.890 4.370 0.000) 8.159 16.212 ( -9.649 -7.992 0.000) 12.530 16.212 ( 9.649 -7.992 0.000) 12.530 17.214 ( -0.283 19.587 0.000) 19.589 17.214 ( 0.283 19.587 0.000) 19.589 17.534 ( -8.061 0.410 0.000) 8.072 17.534 ( 8.061 0.410 0.000) 8.072 17.710 ( -9.396 -4.828 0.000) 10.564 17.710 ( 9.396 -4.828 0.000) 10.564 17.928 ( -15.586 -13.732 0.000) 20.772 17.928 ( 15.586 -13.732 0.000) 20.772 19.057 ( -0.900 3.871 0.000) 3.974 19.057 ( 0.900 3.871 0.000) 3.974 19.112 ( -1.145 -1.873 0.000) 2.195 19.112 ( 1.145 -1.873 0.000) 2.195 ======================= Grid point 45 (16/45) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 0.000 0.000 22.028) 22.028 0.618 ( 0.000 0.000 29.227) 29.227 1.096 ( 0.000 0.000 51.047) 51.047 1.161 ( 0.000 0.000 3.164) 3.164 1.911 ( 0.000 0.000 1.834) 1.834 2.048 ( 0.000 0.000 12.942) 12.942 2.203 ( 0.000 0.000 -5.017) 5.017 2.244 ( 0.000 0.000 -12.609) 12.609 2.576 ( 0.000 0.000 -8.857) 8.857 2.726 ( 0.000 0.000 6.202) 6.202 2.818 ( 0.000 0.000 -11.770) 11.770 2.913 ( 0.000 0.000 -2.646) 2.646 3.015 ( 0.000 0.000 4.502) 4.502 3.072 ( 0.000 0.000 -2.561) 2.561 3.187 ( 0.000 0.000 4.560) 4.560 3.242 ( 0.000 0.000 2.101) 2.101 3.335 ( 0.000 0.000 2.152) 2.152 3.469 ( 0.000 0.000 1.993) 1.993 3.552 ( 0.000 0.000 9.092) 9.092 3.586 ( 0.000 0.000 8.147) 8.147 3.697 ( 0.000 0.000 -24.095) 24.095 3.717 ( 0.000 0.000 -2.957) 2.957 3.790 ( 0.000 0.000 2.264) 2.264 3.907 ( 0.000 0.000 -4.591) 4.591 4.012 ( 0.000 0.000 -23.283) 23.283 4.075 ( 0.000 0.000 -6.550) 6.550 4.123 ( 0.000 0.000 0.936) 0.936 4.399 ( 0.000 0.000 -22.383) 22.383 4.406 ( 0.000 0.000 11.413) 11.413 4.489 ( 0.000 0.000 -7.359) 7.359 4.721 ( 0.000 0.000 -1.019) 1.019 4.774 ( 0.000 0.000 5.482) 5.482 4.906 ( 0.000 0.000 4.652) 4.652 4.968 ( 0.000 0.000 1.460) 1.460 4.990 ( 0.000 0.000 -5.671) 5.671 5.025 ( 0.000 0.000 3.362) 3.362 5.099 ( 0.000 0.000 -2.645) 2.645 5.189 ( 0.000 0.000 1.949) 1.949 5.458 ( 0.000 0.000 6.588) 6.588 5.505 ( 0.000 0.000 17.574) 17.574 5.560 ( 0.000 0.000 3.245) 3.245 5.837 ( 0.000 0.000 0.061) 0.061 5.894 ( 0.000 0.000 13.990) 13.990 5.958 ( 0.000 0.000 0.021) 0.021 6.031 ( 0.000 0.000 -3.946) 3.946 6.265 ( 0.000 0.000 -6.313) 6.313 6.375 ( 0.000 0.000 -15.130) 15.130 6.567 ( 0.000 0.000 -5.286) 5.286 6.673 ( 0.000 0.000 -1.925) 1.925 6.723 ( 0.000 0.000 -2.223) 2.223 7.006 ( 0.000 0.000 1.900) 1.900 7.085 ( 0.000 0.000 -0.489) 0.489 7.448 ( 0.000 0.000 2.043) 2.043 7.500 ( 0.000 0.000 19.526) 19.526 7.589 ( 0.000 0.000 -1.208) 1.208 7.623 ( 0.000 0.000 -1.409) 1.409 7.731 ( 0.000 0.000 -5.133) 5.133 7.814 ( 0.000 0.000 3.145) 3.145 8.173 ( 0.000 0.000 1.104) 1.104 8.642 ( 0.000 0.000 -4.311) 4.311 8.944 ( 0.000 0.000 7.363) 7.363 9.416 ( 0.000 0.000 -4.068) 4.068 9.765 ( 0.000 0.000 1.726) 1.726 9.884 ( 0.000 0.000 11.580) 11.580 9.904 ( 0.000 0.000 -1.490) 1.490 10.006 ( 0.000 0.000 0.713) 0.713 10.063 ( 0.000 0.000 6.260) 6.260 10.205 ( 0.000 0.000 -2.821) 2.821 10.209 ( 0.000 0.000 1.146) 1.146 10.482 ( 0.000 0.000 -3.360) 3.360 10.492 ( 0.000 0.000 0.469) 0.469 10.664 ( 0.000 0.000 -3.747) 3.747 11.225 ( 0.000 0.000 -1.495) 1.495 11.309 ( 0.000 0.000 -2.266) 2.266 12.353 ( 0.000 0.000 1.226) 1.226 12.455 ( 0.000 0.000 -0.951) 0.951 12.664 ( 0.000 0.000 1.033) 1.033 12.793 ( 0.000 0.000 -1.723) 1.723 13.335 ( 0.000 0.000 3.038) 3.038 13.439 ( 0.000 0.000 2.642) 2.642 13.549 ( 0.000 0.000 0.204) 0.204 13.672 ( 0.000 0.000 -2.466) 2.466 13.898 ( 0.000 0.000 -2.887) 2.887 13.980 ( 0.000 0.000 -2.180) 2.180 14.648 ( 0.000 0.000 0.264) 0.264 14.669 ( 0.000 0.000 -0.195) 0.195 14.940 ( 0.000 0.000 3.223) 3.223 15.218 ( 0.000 0.000 -3.924) 3.924 15.337 ( 0.000 0.000 2.407) 2.407 15.676 ( 0.000 0.000 -6.642) 6.642 15.849 ( 0.000 0.000 0.170) 0.170 15.917 ( 0.000 0.000 -1.359) 1.359 16.087 ( 0.000 0.000 4.704) 4.704 16.260 ( 0.000 0.000 4.779) 4.779 16.329 ( 0.000 0.000 3.429) 3.429 16.358 ( 0.000 0.000 -1.795) 1.795 16.430 ( 0.000 0.000 -1.380) 1.380 16.809 ( 0.000 0.000 -9.319) 9.319 17.232 ( 0.000 0.000 7.226) 7.226 17.465 ( 0.000 0.000 -1.263) 1.263 17.777 ( 0.000 0.000 7.091) 7.091 18.217 ( 0.000 0.000 2.717) 2.717 18.341 ( 0.000 0.000 0.029) 0.029 18.445 ( 0.000 0.000 -7.256) 7.256 18.907 ( 0.000 0.000 -0.634) 0.634 18.911 ( 0.000 0.000 -0.423) 0.423 18.997 ( 0.000 0.000 1.869) 1.869 19.136 ( 0.000 0.000 -1.701) 1.701 ======================= Grid point 46 (17/45) ======================= q-point: ( 0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 21.392 0.000 14.350) 25.760 0.910 ( 22.088 0.000 20.747) 30.304 1.363 ( 17.127 0.000 2.342) 17.286 1.655 ( 43.408 0.000 30.831) 53.243 1.975 ( 3.022 0.000 4.178) 5.157 2.170 ( 12.548 0.000 10.513) 16.370 2.203 ( 0.152 0.000 -4.324) 4.327 2.274 ( 3.432 0.000 -9.278) 9.892 2.587 ( 1.048 0.000 -8.234) 8.300 2.683 ( -2.119 0.000 0.909) 2.306 2.764 ( -4.309 0.000 -8.572) 9.594 2.843 ( -6.139 0.000 -2.527) 6.639 2.974 ( -2.234 0.000 5.454) 5.894 3.120 ( -5.204 0.000 3.449) 6.243 3.131 ( 2.315 0.000 1.639) 2.837 3.243 ( 1.149 0.000 -0.679) 1.335 3.376 ( 3.549 0.000 3.810) 5.207 3.503 ( -3.443 0.000 6.179) 7.073 3.550 ( 4.745 0.000 -0.043) 4.745 3.605 ( -4.269 0.000 -12.502) 13.211 3.711 ( -2.167 0.000 3.462) 4.085 3.739 ( 8.518 0.000 -0.917) 8.568 3.782 ( -0.666 0.000 -4.691) 4.738 3.877 ( -1.935 0.000 -5.050) 5.408 4.063 ( -2.429 0.000 -6.197) 6.656 4.081 ( 0.075 0.000 -8.170) 8.171 4.087 ( 3.200 0.000 -10.716) 11.183 4.279 ( -4.566 0.000 0.611) 4.606 4.450 ( -3.589 0.000 -7.229) 8.071 4.485 ( -10.523 0.000 -5.599) 11.920 4.539 ( 6.586 0.000 -9.702) 11.726 4.768 ( -5.278 0.000 -1.262) 5.427 4.872 ( -6.227 0.000 0.915) 6.294 4.923 ( -9.119 0.000 -0.882) 9.162 4.945 ( -0.667 0.000 7.315) 7.346 4.960 ( 0.882 0.000 2.651) 2.794 5.155 ( 0.914 0.000 0.248) 0.947 5.198 ( 1.737 0.000 0.652) 1.855 5.473 ( -0.474 0.000 9.720) 9.731 5.487 ( -0.937 0.000 8.988) 9.037 5.507 ( 2.420 0.000 10.289) 10.570 5.810 ( -5.150 0.000 5.805) 7.760 5.818 ( -3.685 0.000 1.137) 3.856 5.918 ( -1.346 0.000 0.227) 1.365 6.090 ( 2.493 0.000 4.042) 4.749 6.293 ( -0.005 0.000 -9.740) 9.740 6.295 ( 2.416 0.000 -3.716) 4.432 6.619 ( -2.855 0.000 -0.650) 2.929 6.695 ( 2.042 0.000 -1.836) 2.746 6.752 ( 1.287 0.000 -2.444) 2.762 7.025 ( 1.696 0.000 1.199) 2.077 7.100 ( 0.462 0.000 -2.354) 2.399 7.399 ( -4.149 0.000 7.225) 8.332 7.444 ( -2.415 0.000 4.369) 4.992 7.546 ( -0.014 0.000 12.992) 12.992 7.603 ( -3.603 0.000 -2.156) 4.199 7.628 ( -5.094 0.000 -2.270) 5.577 7.892 ( 4.520 0.000 1.640) 4.808 8.352 ( 6.167 0.000 -7.493) 9.704 8.560 ( -7.257 0.000 -4.367) 8.470 8.915 ( -2.461 0.000 6.800) 7.232 9.298 ( -6.796 0.000 -6.267) 9.245 9.689 ( -11.510 0.000 6.617) 13.277 9.809 ( 3.771 0.000 0.864) 3.869 9.942 ( -5.590 0.000 0.279) 5.597 9.999 ( 3.186 0.000 3.336) 4.613 10.107 ( 3.396 0.000 5.520) 6.481 10.200 ( -0.823 0.000 2.212) 2.360 10.304 ( 5.741 0.000 -5.992) 8.299 10.491 ( 0.671 0.000 -3.438) 3.503 10.499 ( 0.960 0.000 0.450) 1.060 10.644 ( -1.142 0.000 -2.877) 3.096 10.927 ( -14.767 0.000 8.239) 16.910 11.142 ( -13.379 0.000 -2.327) 13.580 12.358 ( -0.111 0.000 1.500) 1.504 12.460 ( -0.104 0.000 -1.096) 1.100 12.696 ( 3.119 0.000 1.411) 3.423 12.835 ( -0.225 0.000 1.390) 1.408 13.109 ( 5.495 0.000 4.986) 7.420 13.453 ( -5.163 0.000 -1.097) 5.279 13.852 ( 9.486 0.000 -3.127) 9.988 13.898 ( 1.178 0.000 -5.756) 5.876 13.930 ( 5.229 0.000 -1.128) 5.349 14.036 ( 13.338 0.000 -9.250) 16.232 14.670 ( 2.019 0.000 0.328) 2.046 14.687 ( 1.475 0.000 0.035) 1.475 14.912 ( -2.123 0.000 2.758) 3.481 15.108 ( -8.435 0.000 -2.241) 8.728 15.330 ( -0.793 0.000 2.165) 2.306 15.476 ( -10.495 0.000 9.043) 13.853 15.760 ( -3.578 0.000 -1.813) 4.011 15.990 ( 5.900 0.000 -3.519) 6.869 16.128 ( 2.603 0.000 -1.100) 2.826 16.274 ( -6.803 0.000 -0.825) 6.853 16.354 ( 6.076 0.000 6.602) 8.972 16.417 ( -1.181 0.000 0.537) 1.298 16.548 ( 9.002 0.000 -1.905) 9.202 16.752 ( -5.804 0.000 -6.869) 8.992 17.223 ( 1.143 0.000 5.372) 5.493 17.493 ( 6.873 0.000 -5.073) 8.542 17.584 ( -15.122 0.000 7.888) 17.056 18.259 ( -9.727 0.000 -7.550) 12.313 18.414 ( 4.337 0.000 0.515) 4.367 18.549 ( 9.712 0.000 -8.736) 13.063 18.909 ( -0.297 0.000 -0.130) 0.324 18.914 ( 0.172 0.000 -0.220) 0.280 19.009 ( 1.254 0.000 1.991) 2.353 19.157 ( 1.563 0.000 -1.646) 2.269 ======================= Grid point 47 (18/45) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 21.720 0.000 10.051) 23.932 1.420 ( 24.705 0.000 13.539) 28.172 1.782 ( 20.415 0.000 1.233) 20.452 2.038 ( 3.795 0.000 5.657) 6.812 2.219 ( 1.433 0.000 -2.616) 2.983 2.334 ( 4.771 0.000 4.434) 6.513 2.524 ( 13.189 0.000 -5.051) 14.123 2.578 ( 18.738 0.000 1.908) 18.835 2.595 ( -0.983 0.000 1.974) 2.205 2.706 ( 4.867 0.000 -0.339) 4.879 2.724 ( 11.180 0.000 9.628) 14.754 2.724 ( 8.218 0.000 -7.671) 11.242 2.903 ( -4.843 0.000 3.919) 6.230 3.032 ( -2.121 0.000 1.883) 2.836 3.153 ( -0.635 0.000 -0.395) 0.748 3.213 ( -3.243 0.000 1.003) 3.395 3.374 ( -5.353 0.000 -2.113) 5.755 3.475 ( -0.702 0.000 5.804) 5.846 3.523 ( 0.918 0.000 -3.607) 3.722 3.599 ( -6.999 0.000 2.216) 7.342 3.693 ( 6.064 0.000 2.650) 6.617 3.742 ( -2.293 0.000 -8.727) 9.023 3.842 ( -1.257 0.000 -1.501) 1.958 3.873 ( 2.195 0.000 -0.681) 2.298 4.020 ( 0.346 0.000 -1.186) 1.235 4.081 ( 0.718 0.000 -8.881) 8.910 4.147 ( 0.490 0.000 -7.327) 7.343 4.251 ( 2.085 0.000 0.218) 2.096 4.332 ( -4.104 0.000 -10.803) 11.556 4.357 ( -5.443 0.000 -6.840) 8.741 4.646 ( -8.385 0.000 -9.184) 12.436 4.647 ( -1.105 0.000 -1.357) 1.750 4.708 ( -6.228 0.000 -0.525) 6.251 4.766 ( 1.809 0.000 -9.802) 9.967 4.912 ( -1.648 0.000 8.537) 8.694 5.022 ( 4.335 0.000 -1.374) 4.548 5.118 ( -3.342 0.000 4.089) 5.281 5.212 ( -1.678 0.000 0.336) 1.711 5.453 ( -0.566 0.000 5.452) 5.482 5.506 ( 1.273 0.000 6.572) 6.695 5.588 ( 3.634 0.000 4.912) 6.109 5.698 ( -5.776 0.000 4.064) 7.062 5.730 ( -3.589 0.000 2.081) 4.149 5.864 ( -4.513 0.000 3.746) 5.865 6.074 ( -5.198 0.000 9.834) 11.123 6.276 ( -5.874 0.000 0.889) 5.941 6.349 ( 2.881 0.000 -2.570) 3.861 6.501 ( -4.485 0.000 -4.270) 6.192 6.751 ( 2.899 0.000 -1.485) 3.258 6.786 ( 2.234 0.000 -1.989) 2.991 7.074 ( 2.970 0.000 -0.495) 3.011 7.111 ( 1.315 0.000 -3.073) 3.343 7.345 ( -1.091 0.000 2.199) 2.454 7.410 ( -0.957 0.000 1.667) 1.922 7.447 ( -7.754 0.000 -2.390) 8.114 7.541 ( -0.728 0.000 12.554) 12.575 7.578 ( -2.374 0.000 -1.462) 2.788 7.963 ( 1.052 0.000 1.149) 1.558 8.379 ( -8.162 0.000 -3.490) 8.877 8.391 ( -0.673 0.000 -2.147) 2.250 8.859 ( -2.391 0.000 6.467) 6.895 9.146 ( -8.498 0.000 -6.477) 10.684 9.489 ( -5.961 0.000 4.619) 7.541 9.765 ( -8.903 0.000 -1.179) 8.981 9.931 ( 5.784 0.000 0.095) 5.785 10.034 ( 0.420 0.000 3.510) 3.535 10.128 ( -1.992 0.000 2.293) 3.038 10.230 ( 4.240 0.000 5.434) 6.892 10.386 ( 1.950 0.000 -4.151) 4.587 10.496 ( -0.828 0.000 -4.570) 4.645 10.537 ( 2.456 0.000 0.182) 2.463 10.639 ( 0.559 0.000 -2.352) 2.417 10.701 ( -7.533 0.000 4.174) 8.612 10.858 ( -11.654 0.000 -1.912) 11.810 12.349 ( -0.443 0.000 1.536) 1.599 12.438 ( -1.765 0.000 -1.105) 2.082 12.780 ( 4.050 0.000 1.382) 4.279 12.801 ( -1.372 0.000 2.885) 3.195 13.355 ( 12.256 0.000 -5.612) 13.479 13.355 ( -3.868 0.000 -2.578) 4.648 13.825 ( -3.577 0.000 1.235) 3.784 13.944 ( 3.116 0.000 -2.001) 3.703 14.168 ( 12.330 0.000 -1.201) 12.388 14.279 ( 9.028 0.000 -6.913) 11.371 14.722 ( 1.730 0.000 0.743) 1.883 14.727 ( 3.174 0.000 0.369) 3.195 14.875 ( -1.022 0.000 1.771) 2.045 14.936 ( -6.774 0.000 0.531) 6.795 15.302 ( -1.627 0.000 1.553) 2.250 15.320 ( -4.636 0.000 6.104) 7.666 15.685 ( -3.910 0.000 -0.407) 3.931 15.962 ( -11.237 0.000 -4.329) 12.042 16.163 ( 1.524 0.000 -2.234) 2.704 16.261 ( 6.689 0.000 -3.312) 7.464 16.288 ( -8.095 0.000 3.566) 8.845 16.519 ( 8.020 0.000 3.666) 8.818 16.552 ( -8.753 0.000 -1.879) 8.952 16.721 ( 3.698 0.000 -3.261) 4.930 17.203 ( -14.154 0.000 6.959) 15.772 17.418 ( 12.720 0.000 5.781) 13.972 17.703 ( 10.287 0.000 -6.171) 11.996 17.962 ( -15.849 0.000 -6.175) 17.009 18.459 ( -0.555 0.000 1.018) 1.159 18.629 ( -1.690 0.000 -4.203) 4.530 18.891 ( -0.996 0.000 0.086) 1.000 18.914 ( -0.165 0.000 -0.204) 0.262 19.046 ( 2.092 0.000 1.804) 2.762 19.183 ( 0.545 0.000 -1.404) 1.506 ======================= Grid point 48 (19/45) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 18.321 0.000 8.147) 20.051 1.905 ( 19.163 0.000 9.480) 21.379 2.134 ( 9.790 0.000 3.131) 10.279 2.148 ( 6.571 0.000 5.764) 8.741 2.274 ( 5.701 0.000 -3.019) 6.451 2.405 ( 0.614 0.000 -0.382) 0.723 2.486 ( -7.637 0.000 4.041) 8.640 2.568 ( -0.959 0.000 3.638) 3.763 2.653 ( -1.288 0.000 -0.419) 1.355 2.690 ( 2.643 0.000 1.874) 3.240 2.808 ( -2.364 0.000 1.750) 2.941 2.888 ( 0.652 0.000 -3.586) 3.645 3.005 ( 0.652 0.000 0.405) 0.768 3.047 ( -0.713 0.000 -7.218) 7.253 3.253 ( -5.151 0.000 0.656) 5.192 3.267 ( -3.223 0.000 -4.931) 5.891 3.344 ( 0.008 0.000 2.659) 2.659 3.379 ( 8.268 0.000 -2.676) 8.691 3.551 ( -1.761 0.000 -0.059) 1.762 3.604 ( 9.560 0.000 5.610) 11.085 3.742 ( -0.792 0.000 -0.389) 0.883 3.758 ( 5.630 0.000 -4.474) 7.191 3.840 ( 1.716 0.000 -3.146) 3.583 3.942 ( 8.561 0.000 2.388) 8.888 4.058 ( 2.590 0.000 -1.185) 2.848 4.118 ( 1.838 0.000 -5.545) 5.842 4.147 ( 0.080 0.000 -5.052) 5.053 4.222 ( -6.679 0.000 -7.214) 9.831 4.290 ( 0.547 0.000 -5.099) 5.129 4.310 ( 2.486 0.000 -2.110) 3.261 4.517 ( 0.054 0.000 -7.296) 7.296 4.538 ( -5.105 0.000 2.914) 5.878 4.627 ( -2.858 0.000 -3.436) 4.469 4.872 ( 4.199 0.000 -1.118) 4.346 4.927 ( 3.499 0.000 6.739) 7.593 5.045 ( -3.697 0.000 5.519) 6.643 5.118 ( -6.597 0.000 -1.829) 6.846 5.161 ( 7.599 0.000 -13.546) 15.532 5.434 ( -2.380 0.000 3.966) 4.625 5.516 ( -0.391 0.000 4.956) 4.971 5.570 ( -5.253 0.000 3.732) 6.444 5.641 ( 1.539 0.000 3.547) 3.866 5.676 ( -2.345 0.000 5.782) 6.240 5.734 ( -6.729 0.000 5.100) 8.443 5.870 ( -11.330 0.000 9.382) 14.710 6.022 ( -14.681 0.000 -0.274) 14.684 6.417 ( 3.049 0.000 -0.306) 3.064 6.478 ( 0.029 0.000 -2.718) 2.718 6.802 ( 1.752 0.000 -0.636) 1.864 6.824 ( 0.875 0.000 -0.983) 1.316 7.152 ( 4.239 0.000 -1.826) 4.616 7.167 ( 3.472 0.000 -3.966) 5.271 7.320 ( -3.802 0.000 -2.135) 4.361 7.337 ( -0.464 0.000 -1.016) 1.117 7.410 ( 1.218 0.000 0.791) 1.452 7.520 ( -3.001 0.000 -1.731) 3.464 7.535 ( 1.341 0.000 6.399) 6.538 7.872 ( -9.439 0.000 -1.939) 9.636 8.295 ( 0.274 0.000 0.447) 0.524 8.365 ( -1.450 0.000 0.373) 1.497 8.827 ( -0.435 0.000 6.801) 6.815 8.964 ( -7.581 0.000 1.175) 7.671 9.432 ( -0.208 0.000 1.798) 1.810 9.582 ( -7.464 0.000 0.326) 7.471 10.028 ( 0.759 0.000 0.238) 0.795 10.028 ( -0.723 0.000 2.488) 2.591 10.122 ( 4.315 0.000 -0.401) 4.333 10.320 ( 3.745 0.000 4.130) 5.575 10.391 ( -2.260 0.000 -2.249) 3.188 10.432 ( -4.258 0.000 -3.022) 5.221 10.589 ( 1.956 0.000 -0.871) 2.141 10.597 ( -1.869 0.000 0.665) 1.984 10.660 ( 0.450 0.000 -1.842) 1.896 10.682 ( -4.861 0.000 -1.003) 4.963 12.346 ( 0.193 0.000 1.077) 1.094 12.396 ( -2.011 0.000 -0.636) 2.109 12.798 ( 1.062 0.000 0.974) 1.441 12.838 ( 1.111 0.000 0.431) 1.191 13.307 ( -0.301 0.000 -4.558) 4.568 13.450 ( -3.342 0.000 -10.476) 10.996 13.871 ( 7.504 0.000 5.187) 9.122 14.006 ( 2.154 0.000 0.238) 2.167 14.385 ( 7.742 0.000 -1.834) 7.957 14.435 ( 5.457 0.000 -4.281) 6.936 14.756 ( 1.324 0.000 0.642) 1.472 14.788 ( 1.891 0.000 0.067) 1.892 14.847 ( -1.354 0.000 2.993) 3.285 14.865 ( -0.245 0.000 1.445) 1.465 15.274 ( 0.136 0.000 1.051) 1.059 15.282 ( 0.208 0.000 -0.131) 0.246 15.587 ( -5.185 0.000 2.595) 5.798 15.693 ( -12.168 0.000 1.520) 12.263 16.123 ( -5.871 0.000 2.333) 6.318 16.200 ( -9.404 0.000 -4.688) 10.508 16.235 ( 5.156 0.000 -3.428) 6.192 16.537 ( -0.548 0.000 -7.182) 7.203 16.673 ( 6.412 0.000 2.614) 6.924 16.792 ( 8.482 0.000 0.076) 8.482 16.935 ( -8.954 0.000 8.124) 12.091 17.528 ( -19.451 0.000 -6.460) 20.495 17.801 ( 20.121 0.000 2.720) 20.304 17.990 ( 11.350 0.000 -1.518) 11.452 18.388 ( -5.943 0.000 1.036) 6.033 18.496 ( -10.498 0.000 -1.033) 10.548 18.883 ( 0.228 0.000 -0.345) 0.414 18.907 ( -0.520 0.000 -0.438) 0.680 19.093 ( 2.268 0.000 0.993) 2.476 19.175 ( -1.162 0.000 -0.892) 1.465 ======================= Grid point 49 (20/45) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( -9.097 0.000 6.644) 11.265 1.982 ( 9.097 0.000 6.644) 11.265 2.294 ( -1.331 0.000 5.354) 5.517 2.294 ( 1.331 0.000 5.354) 5.517 2.344 ( -0.781 0.000 -0.840) 1.147 2.344 ( 0.781 0.000 -0.840) 1.147 2.479 ( -9.715 0.000 6.505) 11.692 2.479 ( 9.715 0.000 6.505) 11.692 2.628 ( -0.011 0.000 1.222) 1.222 2.628 ( 0.011 0.000 1.222) 1.222 2.860 ( -1.003 0.000 -2.079) 2.309 2.860 ( 1.003 0.000 -2.079) 2.309 3.059 ( -0.740 0.000 -1.270) 1.470 3.059 ( 0.740 0.000 -1.270) 1.470 3.160 ( -5.054 0.000 -2.742) 5.750 3.160 ( 5.054 0.000 -2.742) 5.750 3.400 ( -0.001 0.000 -6.531) 6.531 3.400 ( 0.001 0.000 -6.531) 6.531 3.556 ( -2.568 0.000 0.869) 2.711 3.556 ( 2.568 0.000 0.869) 2.711 3.819 ( -0.420 0.000 -2.266) 2.305 3.819 ( 0.420 0.000 -2.266) 2.305 3.978 ( -7.362 0.000 -4.341) 8.546 3.978 ( 7.362 0.000 -4.341) 8.546 4.111 ( -1.029 0.000 0.210) 1.050 4.111 ( 1.029 0.000 0.210) 1.050 4.153 ( -0.003 0.000 -7.250) 7.250 4.153 ( 0.003 0.000 -7.250) 7.250 4.321 ( -0.073 0.000 -1.802) 1.803 4.321 ( 0.073 0.000 -1.802) 1.803 4.506 ( -1.928 0.000 2.794) 3.394 4.506 ( 1.928 0.000 2.794) 3.394 4.865 ( -18.043 0.000 -0.220) 18.044 4.865 ( 18.043 0.000 -0.220) 18.044 4.966 ( -4.516 0.000 -0.847) 4.595 4.966 ( 4.516 0.000 -0.847) 4.595 5.066 ( -9.890 0.000 2.271) 10.147 5.066 ( 9.890 0.000 2.271) 10.147 5.481 ( -4.579 0.000 0.742) 4.638 5.481 ( 4.579 0.000 0.742) 4.638 5.557 ( -5.300 0.000 7.712) 9.357 5.557 ( 5.300 0.000 7.712) 9.358 5.668 ( -0.215 0.000 1.678) 1.691 5.668 ( 0.216 0.000 1.678) 1.691 5.783 ( -2.402 0.000 0.299) 2.421 5.783 ( 2.402 0.000 0.299) 2.421 6.464 ( -0.395 0.000 0.441) 0.592 6.464 ( 0.395 0.000 0.441) 0.592 6.826 ( -0.229 0.000 -0.415) 0.474 6.826 ( 0.229 0.000 -0.415) 0.474 7.214 ( -0.000 0.000 -2.344) 2.344 7.214 ( 0.000 0.000 -2.344) 2.344 7.299 ( -0.495 0.000 -1.633) 1.707 7.299 ( 0.495 0.000 -1.633) 1.707 7.458 ( -0.960 0.000 -1.185) 1.525 7.458 ( 0.960 0.000 -1.185) 1.525 7.651 ( -7.066 0.000 -0.672) 7.097 7.651 ( 7.066 0.000 -0.672) 7.097 8.329 ( -1.157 0.000 1.342) 1.772 8.329 ( 1.158 0.000 1.342) 1.772 8.851 ( -0.753 0.000 5.758) 5.807 8.851 ( 0.753 0.000 5.758) 5.807 9.466 ( -1.501 0.000 1.380) 2.039 9.466 ( 1.501 0.000 1.380) 2.039 10.019 ( -0.059 0.000 1.738) 1.739 10.019 ( 0.059 0.000 1.738) 1.739 10.263 ( -6.738 0.000 -3.467) 7.577 10.263 ( 6.738 0.000 -3.467) 7.577 10.382 ( -2.043 0.000 2.008) 2.864 10.382 ( 2.043 0.000 2.008) 2.864 10.591 ( -0.131 0.000 -1.442) 1.448 10.591 ( 0.131 0.000 -1.442) 1.448 10.655 ( -0.116 0.000 -0.701) 0.710 10.655 ( 0.116 0.000 -0.701) 0.710 12.361 ( -0.876 0.000 0.227) 0.905 12.361 ( 0.876 0.000 0.227) 0.905 12.830 ( -0.297 0.000 -0.101) 0.314 12.830 ( 0.297 0.000 -0.101) 0.314 13.350 ( -1.402 0.000 -7.117) 7.254 13.350 ( 1.402 0.000 -7.117) 7.254 14.002 ( -1.063 0.000 2.355) 2.584 14.002 ( 1.063 0.000 2.355) 2.584 14.483 ( -0.405 0.000 -2.788) 2.817 14.483 ( 0.405 0.000 -2.788) 2.817 14.785 ( -0.124 0.000 -0.095) 0.156 14.785 ( 0.124 0.000 -0.095) 0.156 14.857 ( -0.032 0.000 3.120) 3.120 14.857 ( 0.032 0.000 3.120) 3.120 15.297 ( -0.038 0.000 -3.359) 3.359 15.297 ( 0.038 0.000 -3.359) 3.359 15.523 ( -0.225 0.000 6.149) 6.153 15.523 ( 0.225 0.000 6.149) 6.153 16.069 ( -1.696 0.000 -0.160) 1.703 16.069 ( 1.696 0.000 -0.160) 1.703 16.392 ( -6.968 0.000 -6.376) 9.445 16.392 ( 6.968 0.000 -6.376) 9.445 16.795 ( -3.026 0.000 4.545) 5.460 16.795 ( 3.026 0.000 4.545) 5.460 17.116 ( -17.160 0.000 -3.038) 17.427 17.116 ( 17.160 0.000 -3.038) 17.427 18.193 ( -9.958 0.000 0.031) 9.958 18.193 ( 9.958 0.000 0.031) 9.958 18.227 ( -0.975 0.000 0.903) 1.329 18.227 ( 0.975 0.000 0.903) 1.329 18.894 ( -0.112 0.000 -0.530) 0.542 18.894 ( 0.112 0.000 -0.530) 0.542 19.140 ( -1.175 0.000 -0.033) 1.176 19.140 ( 1.175 0.000 -0.033) 1.176 ======================= Grid point 54 (21/45) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 0.000 19.921 20.503) 28.587 1.069 ( 0.000 17.927 31.615) 36.344 1.363 ( 0.000 41.981 21.244) 47.050 1.500 ( 0.000 25.561 7.066) 26.519 1.907 ( 0.000 -4.271 0.889) 4.362 1.951 ( 0.000 -7.644 13.104) 15.170 2.239 ( 0.000 3.376 -5.005) 6.037 2.303 ( 0.000 5.014 -13.107) 14.033 2.539 ( 0.000 -4.738 -3.244) 5.743 2.800 ( 0.000 6.732 1.758) 6.958 2.848 ( 0.000 0.873 -12.363) 12.394 2.965 ( 0.000 4.719 -5.587) 7.313 3.040 ( 0.000 -0.234 -0.632) 0.674 3.077 ( 0.000 1.977 -1.427) 2.438 3.168 ( 0.000 1.190 7.710) 7.801 3.189 ( 0.000 -1.725 0.756) 1.884 3.386 ( 0.000 3.921 2.377) 4.585 3.399 ( 0.000 -10.895 0.599) 10.911 3.493 ( 0.000 -3.050 6.058) 6.783 3.570 ( 0.000 1.424 8.323) 8.444 3.663 ( 0.000 -1.200 -21.476) 21.510 3.752 ( 0.000 -1.488 3.742) 4.027 3.797 ( 0.000 2.001 -2.363) 3.096 3.901 ( 0.000 -9.432 -12.211) 15.429 3.936 ( 0.000 2.264 -2.143) 3.118 4.103 ( 0.000 1.027 -19.290) 19.318 4.259 ( 0.000 7.212 -6.837) 9.937 4.341 ( 0.000 -6.302 -8.710) 10.751 4.439 ( 0.000 2.876 6.323) 6.947 4.485 ( 0.000 -1.332 -5.473) 5.633 4.678 ( 0.000 -3.974 -0.841) 4.062 4.767 ( 0.000 7.208 -0.847) 7.258 4.906 ( 0.000 2.669 -1.168) 2.913 4.942 ( 0.000 -1.980 1.358) 2.400 5.011 ( 0.000 3.018 0.113) 3.020 5.034 ( 0.000 -4.413 -2.466) 5.056 5.124 ( 0.000 4.892 2.464) 5.477 5.223 ( 0.000 1.883 1.336) 2.308 5.478 ( 0.000 -1.446 14.137) 14.211 5.510 ( 0.000 4.122 7.179) 8.278 5.539 ( 0.000 -3.072 6.991) 7.636 5.747 ( 0.000 -7.697 3.691) 8.536 5.848 ( 0.000 -4.042 12.164) 12.818 5.970 ( 0.000 -10.192 -0.206) 10.195 6.058 ( 0.000 8.251 -0.308) 8.257 6.064 ( 0.000 -20.514 15.687) 25.825 6.364 ( 0.000 5.702 -7.004) 9.032 6.418 ( 0.000 2.530 -15.266) 15.474 6.577 ( 0.000 -11.529 0.943) 11.567 6.579 ( 0.000 -12.799 -1.571) 12.895 7.093 ( 0.000 0.859 0.631) 1.066 7.123 ( 0.000 8.994 -2.133) 9.243 7.418 ( 0.000 -7.701 5.413) 9.413 7.466 ( 0.000 -1.885 16.555) 16.662 7.503 ( 0.000 4.214 2.467) 4.883 7.610 ( 0.000 -2.345 -0.897) 2.511 7.755 ( 0.000 -5.512 3.854) 6.726 7.772 ( 0.000 3.680 -4.821) 6.065 8.040 ( 0.000 -10.992 1.350) 11.074 8.415 ( 0.000 -18.848 -2.705) 19.041 9.003 ( 0.000 5.454 7.206) 9.037 9.381 ( 0.000 -3.585 -0.880) 3.692 9.840 ( 0.000 5.146 -0.742) 5.199 9.905 ( 0.000 0.012 -0.292) 0.292 9.948 ( 0.000 0.896 3.870) 3.972 10.079 ( 0.000 0.508 2.560) 2.610 10.096 ( 0.000 12.553 4.167) 13.227 10.174 ( 0.000 -0.202 2.410) 2.419 10.253 ( 0.000 2.299 -1.330) 2.656 10.460 ( 0.000 -2.138 -2.321) 3.155 10.716 ( 0.000 21.767 0.143) 21.767 10.777 ( 0.000 -7.669 10.062) 12.651 10.867 ( 0.000 6.297 -1.509) 6.476 11.175 ( 0.000 -12.433 -2.520) 12.686 12.227 ( 0.000 -13.724 0.397) 13.729 12.302 ( 0.000 -16.517 -1.110) 16.555 12.821 ( 0.000 6.311 -3.521) 7.227 12.831 ( 0.000 3.385 -0.913) 3.506 13.229 ( 0.000 -5.265 7.113) 8.850 13.387 ( 0.000 -4.718 1.536) 4.961 13.525 ( 0.000 -1.684 1.380) 2.177 13.642 ( 0.000 -3.142 -1.814) 3.628 13.925 ( 0.000 2.740 -3.001) 4.064 14.003 ( 0.000 2.738 -3.371) 4.343 14.720 ( 0.000 6.376 2.081) 6.707 15.059 ( 0.000 9.097 1.443) 9.210 15.088 ( 0.000 15.590 -13.034) 20.321 15.257 ( 0.000 1.385 -2.571) 2.920 15.298 ( 0.000 -1.439 1.366) 1.984 15.630 ( 0.000 -4.407 -5.656) 7.170 15.960 ( 0.000 4.416 -0.922) 4.511 16.009 ( 0.000 8.346 -6.943) 10.856 16.166 ( 0.000 7.245 -2.670) 7.721 16.231 ( 0.000 -0.659 -0.076) 0.663 16.331 ( 0.000 0.630 2.306) 2.391 16.431 ( 0.000 -0.078 -1.728) 1.730 16.496 ( 0.000 10.631 3.492) 11.190 16.900 ( 0.000 8.371 -6.891) 10.843 17.181 ( 0.000 -6.260 8.004) 10.162 17.412 ( 0.000 -5.254 -1.098) 5.367 17.462 ( 0.000 -9.689 15.409) 18.202 18.100 ( 0.000 -16.176 -3.054) 16.462 18.611 ( 0.000 8.814 -3.540) 9.498 18.729 ( 0.000 21.212 -20.534) 29.523 18.912 ( 0.000 0.110 -0.468) 0.480 18.912 ( 0.000 1.663 -1.985) 2.589 18.978 ( 0.000 -1.651 1.581) 2.286 19.133 ( 0.000 -0.369 -2.840) 2.864 ======================= Grid point 55 (22/45) ======================= q-point: ( 0.12 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 17.166 12.360 18.330) 27.990 1.257 ( 11.950 30.661 12.961) 35.368 1.624 ( 11.071 19.246 6.832) 23.231 1.794 ( 34.058 15.773 19.825) 42.447 1.927 ( 5.534 -2.918 6.949) 9.350 2.125 ( 12.307 -3.584 8.188) 15.210 2.255 ( 3.809 4.071 -4.941) 7.449 2.327 ( 1.919 4.426 -7.115) 8.596 2.551 ( 1.499 -3.948 -2.949) 5.150 2.719 ( -4.528 3.920 -2.845) 6.631 2.807 ( -4.075 -1.883 -8.174) 9.326 2.903 ( -3.962 8.810 -4.711) 10.747 3.006 ( -1.266 -2.597 1.637) 3.321 3.088 ( -2.317 5.154 3.183) 6.486 3.133 ( -3.359 0.180 2.857) 4.413 3.202 ( 3.338 -1.428 0.714) 3.700 3.377 ( -0.289 -0.272 0.647) 0.759 3.480 ( 0.802 -6.498 1.678) 6.759 3.520 ( -1.230 1.068 6.526) 6.726 3.584 ( -0.081 -7.907 -8.400) 11.537 3.621 ( 3.414 -0.336 -5.271) 6.289 3.767 ( 0.895 1.975 -0.317) 2.191 3.824 ( -0.200 -1.178 -2.856) 3.096 3.860 ( -1.556 -2.035 -3.833) 4.610 3.996 ( 4.591 -2.038 -5.186) 7.220 4.133 ( -2.004 2.465 -12.123) 12.532 4.148 ( -2.854 3.467 -9.434) 10.448 4.354 ( 0.607 2.542 -10.140) 10.471 4.404 ( -1.375 -3.343 5.283) 6.401 4.563 ( -7.431 8.560 -5.158) 12.454 4.577 ( 3.012 5.632 -5.033) 8.132 4.687 ( -1.733 -3.203 -6.579) 7.519 4.869 ( -5.844 -0.302 -0.275) 5.858 4.886 ( -5.644 -0.281 1.892) 5.960 4.980 ( -2.897 4.749 1.458) 5.750 5.023 ( -1.530 -0.890 1.392) 2.252 5.125 ( 0.383 0.347 1.425) 1.515 5.209 ( -0.994 -0.075 2.285) 2.493 5.456 ( -2.095 -2.445 11.441) 11.886 5.488 ( 1.425 -0.767 9.752) 9.885 5.537 ( 2.104 4.037 7.495) 8.769 5.755 ( -1.545 -4.957 3.832) 6.453 5.788 ( -3.784 -2.002 4.136) 5.953 5.980 ( -1.236 -1.279 1.975) 2.658 6.072 ( 2.773 0.670 4.396) 5.240 6.147 ( 2.394 -14.913 5.003) 15.911 6.359 ( 1.661 5.479 -7.796) 9.672 6.489 ( 2.192 -6.023 -8.311) 10.495 6.573 ( 0.972 -9.839 -1.213) 9.961 6.621 ( 1.625 -11.364 -0.389) 11.487 7.096 ( -0.072 -0.015 -0.888) 0.891 7.114 ( -0.065 7.818 -0.701) 7.849 7.375 ( -2.232 -3.433 6.559) 7.732 7.443 ( -1.760 1.545 5.147) 5.655 7.496 ( -1.034 -2.711 8.544) 9.024 7.618 ( -2.847 0.491 0.260) 2.901 7.646 ( -3.424 0.308 -0.064) 3.438 7.855 ( 4.085 -1.717 0.033) 4.432 8.157 ( 6.399 -15.142 -2.504) 16.628 8.360 ( -4.966 -16.854 -2.693) 17.776 8.964 ( -3.239 5.108 5.936) 8.475 9.316 ( -4.568 -1.248 -3.410) 5.835 9.732 ( -12.101 4.232 3.240) 13.223 9.863 ( 2.031 4.278 0.247) 4.742 9.911 ( -4.887 -2.062 1.397) 5.486 10.100 ( 2.099 4.846 -1.475) 5.483 10.137 ( 3.209 3.935 5.729) 7.656 10.221 ( 1.097 2.373 2.774) 3.812 10.293 ( 3.909 0.498 -2.278) 4.551 10.465 ( 0.427 -2.471 -2.323) 3.419 10.709 ( -0.300 20.618 -0.266) 20.622 10.726 ( -4.348 -9.237 8.424) 13.236 10.822 ( -2.923 13.971 -2.720) 14.531 11.037 ( -11.070 -9.909 -2.131) 15.009 12.206 ( -1.410 -15.511 0.426) 15.581 12.298 ( -0.791 -16.998 -0.607) 17.027 12.792 ( -0.341 5.670 -1.528) 5.883 12.919 ( 3.125 5.749 -1.204) 6.653 13.124 ( 1.438 2.148 6.412) 6.913 13.471 ( -0.855 2.195 -1.593) 2.844 13.645 ( 8.641 -14.758 0.055) 17.102 13.795 ( 10.916 -5.440 -3.371) 12.654 13.971 ( 4.138 2.292 -0.703) 4.782 14.047 ( 5.730 1.636 -3.152) 6.741 14.696 ( -2.036 3.924 2.089) 4.890 15.004 ( -7.477 16.244 -10.779) 20.880 15.033 ( -1.694 7.879 1.015) 8.122 15.159 ( -7.666 4.411 -2.079) 9.085 15.292 ( 0.019 -3.076 2.046) 3.694 15.474 ( -10.526 -1.638 3.420) 11.188 15.845 ( -7.083 8.696 -1.651) 11.336 16.006 ( 2.621 2.281 -1.896) 3.958 16.161 ( 2.087 2.096 -0.886) 3.088 16.258 ( -1.048 -0.338 -0.343) 1.153 16.415 ( 0.846 1.095 1.846) 2.307 16.484 ( 0.613 10.588 3.662) 11.220 16.581 ( 10.542 2.451 -2.989) 11.229 16.860 ( -4.221 10.561 -4.961) 12.408 17.184 ( 0.674 -4.374 3.963) 5.940 17.366 ( -2.061 -8.988 3.979) 10.043 17.506 ( -0.198 -6.633 2.401) 7.057 18.026 ( -1.629 -21.672 -1.029) 21.757 18.407 ( -12.173 11.005 -6.620) 17.695 18.809 ( -0.736 4.273 -6.510) 7.822 18.912 ( 0.612 0.551 -0.596) 1.017 18.964 ( 2.978 7.941 -3.227) 9.075 18.989 ( 1.493 -1.714 0.972) 2.472 19.160 ( 1.890 0.216 -1.962) 2.733 ======================= Grid point 56 (23/45) ======================= q-point: ( 0.25 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 22.745 7.034 11.683) 26.519 1.541 ( 14.573 22.605 8.146) 28.101 1.895 ( 12.873 5.954 7.063) 15.845 2.026 ( 7.616 2.360 2.383) 8.322 2.254 ( 3.637 3.293 -1.201) 5.052 2.373 ( 3.484 2.895 2.061) 4.976 2.476 ( 8.017 -2.798 -2.564) 8.870 2.589 ( 5.891 2.070 4.593) 7.751 2.643 ( 18.445 3.760 2.559) 18.997 2.702 ( 11.212 -0.236 -1.809) 11.359 2.740 ( 0.692 -1.238 -5.138) 5.330 2.888 ( 4.683 8.680 0.506) 9.876 2.945 ( -1.156 -2.161 3.859) 4.571 3.028 ( -2.639 10.271 3.382) 11.131 3.094 ( -0.495 -2.940 -2.703) 4.024 3.194 ( -2.056 -1.183 2.838) 3.698 3.363 ( -5.692 -2.433 -5.996) 8.618 3.419 ( 0.906 -4.751 4.162) 6.381 3.518 ( -4.346 -1.090 1.157) 4.628 3.566 ( 3.190 -1.915 2.406) 4.430 3.667 ( -1.730 -0.411 -3.484) 3.911 3.754 ( -1.047 -5.394 -7.480) 9.282 3.835 ( 0.653 0.922 -2.585) 2.821 3.848 ( 0.696 0.626 0.917) 1.311 4.048 ( -0.471 3.122 -0.558) 3.206 4.091 ( 2.533 -0.575 -7.573) 8.007 4.183 ( 1.638 4.295 -10.305) 11.283 4.333 ( -3.944 1.674 -3.568) 5.576 4.379 ( 0.327 6.829 -2.675) 7.341 4.451 ( -3.356 9.306 -4.191) 10.744 4.585 ( -3.908 -0.909 -8.874) 9.738 4.665 ( -0.713 0.393 -6.569) 6.620 4.727 ( -7.664 1.534 0.109) 7.817 4.783 ( 0.512 0.368 -2.330) 2.414 4.921 ( -0.561 4.389 -0.985) 4.533 5.023 ( 1.178 -3.341 1.379) 3.801 5.097 ( -2.228 0.172 3.215) 3.916 5.192 ( -1.795 -1.512 1.191) 2.632 5.445 ( 0.244 -1.258 5.947) 6.084 5.514 ( 0.788 0.338 7.157) 7.208 5.585 ( 1.071 -0.885 6.096) 6.253 5.692 ( -3.739 0.930 3.673) 5.323 5.735 ( -0.821 -0.009 3.726) 3.815 5.904 ( -6.286 1.817 3.876) 7.605 6.048 ( -6.560 -4.524 6.357) 10.194 6.118 ( -5.373 -11.608 7.353) 14.754 6.419 ( 3.290 5.741 -5.321) 8.492 6.522 ( 1.610 -0.340 -6.195) 6.410 6.610 ( 2.099 -9.567 -2.782) 10.182 6.636 ( 1.177 -14.299 -0.811) 14.370 7.094 ( 0.798 0.234 -3.205) 3.311 7.138 ( 1.992 4.026 -0.761) 4.556 7.340 ( -1.217 -0.544 3.247) 3.510 7.418 ( -2.045 0.861 1.157) 2.503 7.427 ( -4.016 -3.192 2.277) 5.612 7.517 ( -2.819 -0.339 6.230) 6.847 7.623 ( -1.589 3.102 1.025) 3.633 7.920 ( 0.985 -2.846 0.867) 3.134 8.210 ( -3.308 -13.229 -2.475) 13.859 8.246 ( -2.236 -13.666 -1.286) 13.907 8.891 ( -3.213 4.351 3.891) 6.663 9.217 ( -5.399 2.643 -5.317) 8.025 9.474 ( -10.134 0.603 5.795) 11.689 9.745 ( -9.386 -2.179 0.815) 9.670 9.957 ( 5.595 2.327 -1.210) 6.179 10.126 ( 0.295 4.481 -1.480) 4.728 10.182 ( -0.490 4.792 2.739) 5.541 10.249 ( 3.222 2.233 4.855) 6.240 10.365 ( 2.317 -0.661 -0.971) 2.598 10.468 ( -0.650 -3.067 -3.074) 4.391 10.612 ( -5.495 -5.876 2.945) 8.567 10.721 ( 1.300 17.089 -0.632) 17.150 10.758 ( -5.424 6.322 -1.328) 8.435 10.832 ( -4.416 4.611 -1.127) 6.483 12.181 ( -0.813 -16.790 0.537) 16.818 12.268 ( -1.819 -17.375 -0.533) 17.478 12.791 ( 0.071 3.476 -1.075) 3.640 12.948 ( 0.898 10.163 2.315) 10.461 13.191 ( 0.973 -6.551 -1.800) 6.863 13.521 ( 2.665 5.387 -5.781) 8.339 13.718 ( 4.107 -5.447 2.044) 7.121 13.992 ( 5.961 1.071 -1.967) 6.368 14.133 ( 11.392 -2.786 0.361) 11.733 14.230 ( 9.242 -3.292 -2.649) 10.162 14.651 ( -1.775 -0.705 1.949) 2.728 14.839 ( -6.762 8.485 -3.430) 11.379 14.996 ( -3.996 7.291 -0.901) 8.362 15.044 ( 0.430 5.055 0.753) 5.129 15.276 ( -3.454 -0.748 3.942) 5.295 15.307 ( -3.483 -1.300 1.607) 4.051 15.725 ( -5.365 4.599 -0.698) 7.101 15.983 ( -7.129 0.884 -3.508) 7.995 16.123 ( -2.242 -0.999 2.024) 3.181 16.214 ( -4.787 -2.877 0.975) 5.669 16.389 ( -4.248 5.023 -4.514) 7.978 16.549 ( 5.522 7.971 1.044) 9.753 16.725 ( 2.406 12.158 -1.687) 12.508 16.817 ( 1.475 9.495 -1.571) 9.737 17.122 ( -10.931 -6.362 6.572) 14.253 17.350 ( 12.002 -6.226 4.788) 14.344 17.636 ( 10.089 -7.580 -4.079) 13.263 17.988 ( -8.275 -9.477 -3.485) 13.055 18.173 ( -5.876 -4.838 -1.459) 7.751 18.709 ( -8.003 -2.731 -2.076) 8.707 18.924 ( 0.408 1.583 -0.497) 1.709 18.999 ( 0.406 8.882 -1.032) 8.951 19.030 ( 2.155 -1.384 1.021) 2.757 19.189 ( 0.527 0.396 -0.974) 1.176 ======================= Grid point 57 (24/45) ======================= q-point: ( 0.38 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.838 ( 13.293 14.983 5.832) 20.862 1.927 ( 18.804 2.547 9.181) 21.080 2.136 ( 10.629 -1.314 6.626) 12.594 2.187 ( 4.967 5.232 2.042) 7.498 2.321 ( 3.245 3.603 -0.463) 4.871 2.435 ( 1.130 3.814 1.190) 4.152 2.498 ( -2.803 1.204 1.938) 3.614 2.615 ( 0.919 5.208 3.474) 6.327 2.689 ( -1.583 0.236 -2.069) 2.616 2.707 ( -2.411 2.737 0.767) 3.728 2.836 ( -2.166 -2.281 -1.194) 3.364 2.929 ( -5.458 -0.732 -4.791) 7.300 3.018 ( 1.122 6.711 -2.904) 7.398 3.099 ( 8.909 0.982 1.176) 9.040 3.179 ( 7.205 -3.627 -0.737) 8.100 3.244 ( -0.542 -4.618 -4.772) 6.662 3.312 ( -7.909 -0.007 -0.063) 7.909 3.407 ( 0.551 3.359 3.263) 4.715 3.461 ( 0.912 -7.328 3.153) 8.029 3.622 ( 2.907 0.837 -1.698) 3.469 3.749 ( 7.637 -0.133 -2.325) 7.984 3.761 ( -3.030 1.322 -6.056) 6.900 3.803 ( 4.375 -0.876 -3.492) 5.665 3.912 ( 4.690 -2.490 1.141) 5.432 4.059 ( -0.631 2.410 0.545) 2.550 4.129 ( 5.887 1.322 -4.084) 7.286 4.221 ( 0.710 5.856 -2.871) 6.561 4.262 ( -1.610 2.562 -10.114) 10.557 4.361 ( 3.183 7.747 -1.049) 8.441 4.371 ( -6.356 4.270 -4.959) 9.123 4.568 ( 3.351 1.587 -6.649) 7.612 4.600 ( -2.121 6.493 3.657) 7.748 4.665 ( 0.027 5.546 -1.993) 5.894 4.852 ( 3.779 -3.440 1.780) 5.412 4.912 ( -0.356 1.985 2.256) 3.026 5.014 ( -2.226 -4.079 6.040) 7.621 5.103 ( -5.829 -1.009 -1.264) 6.049 5.161 ( 6.683 0.151 -11.933) 13.678 5.427 ( -4.238 -1.477 3.514) 5.700 5.505 ( -2.369 -1.221 5.776) 6.361 5.561 ( -1.225 -1.598 5.731) 6.074 5.633 ( -1.154 1.435 3.668) 4.104 5.696 ( -6.679 -1.243 8.245) 10.683 5.764 ( -3.894 3.912 4.868) 7.360 5.816 ( -11.717 -7.879 1.833) 14.238 5.950 ( -8.798 -2.351 3.635) 9.805 6.482 ( 2.444 6.737 -2.904) 7.733 6.554 ( 1.289 2.685 -0.769) 3.076 6.650 ( 1.645 -14.401 -1.887) 14.617 6.674 ( 1.228 -10.695 -1.306) 10.845 7.140 ( 3.113 -0.811 -5.315) 6.212 7.199 ( 3.824 1.122 -1.383) 4.218 7.283 ( -4.081 -1.174 -0.631) 4.293 7.345 ( -0.853 -1.279 -1.685) 2.281 7.439 ( 0.943 1.081 2.601) 2.970 7.485 ( 0.199 -3.019 5.070) 5.904 7.577 ( -2.210 4.875 -0.356) 5.365 7.838 ( -8.250 -2.182 -1.150) 8.611 8.157 ( 0.382 -11.205 0.135) 11.213 8.230 ( -0.750 -11.979 0.515) 12.014 8.838 ( -1.710 3.422 2.192) 4.409 9.081 ( -6.114 8.412 3.448) 10.956 9.352 ( -2.201 -6.929 2.021) 7.546 9.556 ( -7.424 -3.142 2.808) 8.537 10.078 ( 4.391 2.171 -2.607) 5.549 10.127 ( 0.764 5.033 -1.391) 5.277 10.153 ( -0.896 5.366 0.812) 5.501 10.326 ( 3.306 0.917 4.576) 5.720 10.379 ( -2.368 -1.042 -0.338) 2.609 10.415 ( -2.860 -1.500 -2.072) 3.837 10.543 ( -0.785 -3.448 0.588) 3.585 10.627 ( -4.898 -2.378 -0.641) 5.482 10.760 ( 1.860 15.741 -0.975) 15.881 10.813 ( 0.147 14.438 -1.157) 14.485 12.174 ( 0.181 -16.992 0.197) 16.994 12.228 ( -1.823 -17.012 -0.402) 17.114 12.801 ( 0.920 2.469 -2.230) 3.452 12.956 ( -0.324 9.018 2.145) 9.275 13.189 ( 0.037 -8.049 -6.003) 10.042 13.457 ( -5.684 -2.781 -4.775) 7.927 13.913 ( 10.208 6.210 1.154) 12.004 14.098 ( 4.042 5.721 1.676) 7.203 14.339 ( 6.787 -3.866 -1.129) 7.892 14.395 ( 6.029 -4.394 -2.123) 7.756 14.632 ( 0.078 -3.884 1.422) 4.137 14.730 ( -3.838 1.710 0.128) 4.204 14.942 ( -0.201 4.833 1.146) 4.971 15.118 ( 1.998 12.869 1.611) 13.123 15.186 ( 0.624 -7.845 3.768) 8.725 15.293 ( 0.123 1.207 -4.308) 4.476 15.592 ( -7.974 1.836 -0.427) 8.194 15.768 ( -9.975 5.148 2.624) 11.527 16.084 ( -4.368 -3.439 2.668) 6.167 16.155 ( 1.829 -3.676 -2.875) 5.012 16.202 ( -8.200 -0.655 -3.363) 8.887 16.559 ( -9.680 -2.694 -6.878) 12.176 16.807 ( 4.377 13.676 1.680) 14.457 16.909 ( 12.283 11.451 1.921) 16.902 16.992 ( -1.695 8.475 3.800) 9.441 17.652 ( -13.620 8.552 -4.195) 16.621 17.723 ( 15.993 -6.426 2.125) 17.366 17.872 ( 9.511 -11.337 -1.169) 14.844 18.123 ( -2.534 -18.675 0.647) 18.857 18.484 ( -13.135 -5.636 -0.139) 14.293 18.928 ( -0.021 3.034 -1.298) 3.300 18.995 ( -0.475 7.401 0.270) 7.421 19.077 ( 2.112 -1.482 0.160) 2.585 19.181 ( -1.105 0.251 -0.174) 1.146 ======================= Grid point 58 (25/45) ======================= q-point: (-0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( -0.000 7.137 4.210) 8.286 2.114 ( 0.000 9.559 5.973) 11.272 2.263 ( -0.000 0.167 5.476) 5.478 2.278 ( 0.000 -0.321 5.964) 5.972 2.359 ( -0.000 0.934 1.939) 2.152 2.438 ( 0.000 1.324 2.789) 3.087 2.491 ( -0.000 6.919 2.997) 7.540 2.572 ( 0.000 3.808 3.731) 5.331 2.634 ( -0.000 3.091 1.822) 3.588 2.646 ( 0.000 0.973 0.486) 1.088 2.814 ( 0.000 4.812 -6.469) 8.062 2.886 ( 0.000 -10.190 -4.862) 11.291 3.115 ( -0.000 6.412 -4.270) 7.704 3.129 ( 0.000 -2.922 -1.781) 3.422 3.206 ( 0.000 7.453 -0.663) 7.482 3.214 ( 0.000 6.208 0.595) 6.236 3.312 ( 0.000 -7.807 -3.919) 8.735 3.380 ( 0.000 -1.795 0.427) 1.845 3.471 ( -0.000 -0.610 -0.706) 0.933 3.565 ( 0.000 -2.811 -1.926) 3.408 3.772 ( 0.000 -0.873 -1.933) 2.121 3.793 ( 0.000 -3.097 -3.318) 4.539 3.911 ( -0.000 -5.065 -3.726) 6.287 3.940 ( 0.000 -4.341 -3.360) 5.490 4.079 ( -0.000 2.444 -3.667) 4.407 4.115 ( 0.000 5.539 -2.645) 6.138 4.250 ( 0.000 6.185 -7.478) 9.704 4.274 ( 0.000 4.617 -3.638) 5.878 4.324 ( 0.000 6.528 -6.540) 9.240 4.475 ( 0.000 8.290 3.297) 8.921 4.575 ( 0.000 6.065 2.447) 6.540 4.639 ( 0.000 12.172 4.281) 12.903 4.817 ( 0.000 -3.058 0.856) 3.176 4.858 ( -0.000 -1.425 -0.029) 1.425 4.930 ( 0.000 -1.839 -2.946) 3.473 4.962 ( 0.000 -1.981 -0.457) 2.034 5.024 ( 0.000 -4.785 7.260) 8.695 5.081 ( 0.000 1.542 0.732) 1.707 5.436 ( 0.000 -6.718 -0.966) 6.787 5.474 ( 0.000 -0.129 2.303) 2.306 5.536 ( 0.000 -3.020 4.473) 5.397 5.568 ( 0.000 2.402 5.830) 6.305 5.631 ( -0.201 -9.225 2.824) 9.649 5.631 ( 0.201 -0.062 2.475) 2.484 5.768 ( 0.000 5.569 1.944) 5.899 5.841 ( 0.000 2.630 1.390) 2.975 6.510 ( 0.000 6.942 -1.555) 7.113 6.569 ( 0.000 2.306 1.491) 2.746 6.670 ( 0.000 -15.818 -1.198) 15.864 6.682 ( 0.000 -7.656 -0.697) 7.687 7.200 ( -0.000 1.336 -3.991) 4.208 7.205 ( 0.000 -5.258 -3.437) 6.282 7.285 ( 0.000 3.113 -0.481) 3.150 7.319 ( 0.000 -3.600 -3.920) 5.322 7.434 ( 0.000 0.392 4.848) 4.864 7.517 ( 0.000 -5.546 2.700) 6.168 7.573 ( 0.000 5.224 -4.515) 6.905 7.692 ( -0.000 1.612 -0.180) 1.622 8.174 ( 0.000 -12.261 0.049) 12.261 8.218 ( 0.000 -10.523 1.845) 10.683 8.820 ( 0.000 2.801 1.010) 2.977 9.011 ( 0.000 9.583 8.740) 12.970 9.336 ( 0.000 -9.285 -0.433) 9.295 9.470 ( 0.000 -3.064 4.806) 5.700 10.099 ( 0.000 4.678 -1.344) 4.868 10.127 ( 0.000 8.717 1.012) 8.776 10.217 ( 0.000 -2.775 -4.672) 5.434 10.289 ( -0.000 0.967 -2.743) 2.909 10.376 ( 0.000 0.407 2.735) 2.765 10.388 ( -0.000 0.420 3.231) 3.258 10.548 ( 0.000 -2.218 -0.699) 2.326 10.565 ( -0.000 -3.623 0.146) 3.626 10.784 ( 0.000 14.514 -1.834) 14.629 10.814 ( 0.000 15.430 -0.590) 15.441 12.183 ( 0.000 -17.171 -0.602) 17.182 12.202 ( 0.000 -16.537 0.273) 16.539 12.816 ( -0.000 2.053 -3.416) 3.986 12.947 ( 0.000 7.980 2.199) 8.277 13.197 ( 0.000 -8.596 -8.891) 12.367 13.380 ( 0.000 -2.591 -2.026) 3.289 14.036 ( 0.000 7.511 -0.343) 7.519 14.142 ( 0.000 7.181 3.403) 7.946 14.409 ( 0.000 -4.861 -2.059) 5.280 14.462 ( 0.000 -4.135 -1.165) 4.296 14.649 ( 0.000 -5.625 0.348) 5.636 14.674 ( -0.000 0.532 1.681) 1.763 14.960 ( 0.000 4.361 1.438) 4.592 15.076 ( 0.000 4.868 5.875) 7.630 15.295 ( 0.000 1.187 -6.036) 6.151 15.362 ( 0.000 6.992 -1.804) 7.221 15.382 ( -0.000 -4.897 -1.155) 5.031 15.658 ( 0.000 5.492 7.525) 9.317 16.049 ( -0.000 -1.684 -0.484) 1.752 16.053 ( 0.000 -0.774 -0.106) 0.781 16.286 ( 0.000 -5.898 -5.442) 8.025 16.355 ( 0.000 -7.325 -3.240) 8.010 16.869 ( 0.000 12.288 1.379) 12.365 16.954 ( 0.000 12.131 3.454) 12.613 17.207 ( -0.000 11.687 -5.157) 12.774 17.332 ( 0.000 15.555 0.743) 15.572 18.018 ( -0.000 -15.832 0.292) 15.835 18.023 ( 0.000 -14.641 0.396) 14.646 18.098 ( 0.000 -10.172 -1.655) 10.305 18.209 ( -0.000 -5.821 3.122) 6.606 18.927 ( 0.000 3.958 -1.967) 4.420 18.989 ( 0.000 6.371 0.758) 6.416 19.107 ( 0.000 -1.870 -1.165) 2.203 19.160 ( 0.000 0.490 0.998) 1.111 ======================= Grid point 63 (26/45) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 0.000 21.758 11.437) 24.581 1.321 ( 0.000 13.027 30.531) 33.194 1.612 ( 0.000 -11.815 23.747) 26.524 1.684 ( 0.000 -15.973 7.670) 17.720 2.092 ( 0.000 18.712 3.976) 19.129 2.227 ( 0.000 29.967 0.604) 29.973 2.318 ( 0.000 4.268 -5.419) 6.898 2.382 ( 0.000 5.695 -6.182) 8.406 2.410 ( 0.000 -6.436 0.426) 6.450 2.780 ( 0.000 -11.303 -8.553) 14.174 2.918 ( 0.000 5.556 -0.853) 5.621 2.995 ( 0.000 -0.191 -8.293) 8.295 3.016 ( 0.000 -0.591 -3.739) 3.785 3.114 ( 0.000 -13.271 2.747) 13.553 3.173 ( 0.000 2.958 -0.992) 3.120 3.194 ( 0.000 3.352 -1.945) 3.876 3.340 ( 0.000 12.286 2.041) 12.454 3.458 ( 0.000 2.362 1.858) 3.005 3.461 ( 0.000 -0.495 5.918) 5.938 3.607 ( 0.000 2.927 3.830) 4.820 3.625 ( 0.000 -14.669 -6.155) 15.908 3.684 ( 0.000 3.575 -19.323) 19.651 3.686 ( 0.000 -5.677 -3.247) 6.540 3.795 ( 0.000 -5.234 -10.081) 11.359 3.986 ( 0.000 3.263 3.095) 4.498 4.078 ( 0.000 -5.387 -2.170) 5.807 4.234 ( 0.000 0.708 -2.391) 2.493 4.294 ( 0.000 -2.352 -5.452) 5.938 4.447 ( 0.000 -0.756 -11.513) 11.538 4.456 ( 0.000 -0.974 -5.634) 5.718 4.764 ( 0.000 8.311 -3.874) 9.170 4.880 ( 0.000 -3.754 -7.488) 8.376 4.952 ( 0.000 1.054 2.648) 2.850 4.953 ( 0.000 1.078 5.602) 5.705 5.085 ( 0.000 15.700 1.685) 15.790 5.155 ( 0.000 13.655 0.469) 13.663 5.192 ( 0.000 2.536 1.564) 2.979 5.244 ( 0.000 0.587 1.104) 1.250 5.420 ( 0.000 -8.969 5.762) 10.660 5.482 ( 0.000 1.979 14.823) 14.954 5.503 ( 0.000 -8.152 14.553) 16.681 5.635 ( 0.000 -14.155 2.355) 14.349 5.683 ( 0.000 -2.821 5.857) 6.501 5.753 ( 0.000 -5.284 10.186) 11.475 5.905 ( 0.000 2.492 6.466) 6.929 6.153 ( 0.000 -18.725 -2.294) 18.865 6.213 ( 0.000 4.985 -2.874) 5.754 6.326 ( 0.000 -6.680 -3.878) 7.724 6.553 ( 0.000 5.918 -8.497) 10.355 6.577 ( 0.000 4.316 -13.322) 14.004 7.126 ( 0.000 3.723 5.045) 6.270 7.252 ( 0.000 -5.832 1.841) 6.115 7.333 ( 0.000 7.887 0.335) 7.894 7.485 ( 0.000 3.661 9.401) 10.089 7.511 ( 0.000 -6.902 0.120) 6.903 7.613 ( 0.000 -1.877 4.313) 4.704 7.642 ( 0.000 2.089 4.072) 4.576 7.793 ( 0.000 -6.910 -0.902) 6.969 7.903 ( 0.000 3.284 -0.470) 3.318 8.073 ( 0.000 -13.820 -1.310) 13.882 9.132 ( 0.000 7.355 5.356) 9.099 9.274 ( 0.000 -6.912 2.307) 7.287 9.907 ( 0.000 0.319 1.085) 1.131 9.915 ( 0.000 0.678 -0.331) 0.754 9.953 ( 0.000 2.809 2.013) 3.456 10.034 ( 0.000 -4.192 -0.410) 4.212 10.247 ( 0.000 6.005 3.953) 7.189 10.307 ( 0.000 2.269 -0.512) 2.326 10.309 ( 0.000 4.302 -0.555) 4.338 10.425 ( 0.000 -3.459 3.247) 4.744 10.616 ( 0.000 4.453 2.398) 5.058 10.881 ( 0.000 -16.378 -1.916) 16.490 11.248 ( 0.000 30.609 -0.310) 30.610 11.295 ( 0.000 27.264 -2.456) 27.374 11.829 ( 0.000 -25.818 -1.029) 25.838 11.842 ( 0.000 -29.003 -0.716) 29.011 12.893 ( 0.000 2.238 0.042) 2.239 12.898 ( 0.000 1.881 -0.788) 2.039 13.203 ( 0.000 2.215 4.328) 4.862 13.284 ( 0.000 -5.354 1.639) 5.599 13.516 ( 0.000 1.179 1.153) 1.649 13.569 ( 0.000 -3.805 -0.499) 3.837 13.988 ( 0.000 3.178 -2.770) 4.216 14.028 ( 0.000 -0.581 -3.040) 3.095 14.906 ( 0.000 11.527 3.123) 11.942 15.118 ( 0.000 -9.176 1.383) 9.279 15.201 ( 0.000 4.657 -0.117) 4.658 15.236 ( 0.000 0.804 -1.751) 1.927 15.393 ( 0.000 6.715 -3.984) 7.809 15.522 ( 0.000 -6.387 -4.368) 7.738 16.074 ( 0.000 6.087 -1.646) 6.306 16.110 ( 0.000 2.840 -3.378) 4.413 16.221 ( 0.000 -0.805 -0.508) 0.952 16.231 ( 0.000 -1.007 -1.989) 2.230 16.367 ( 0.000 3.003 -0.584) 3.059 16.418 ( 0.000 -1.615 -3.200) 3.584 16.724 ( 0.000 12.304 7.008) 14.159 16.953 ( 0.000 -9.977 9.691) 13.909 17.118 ( 0.000 7.387 -2.385) 7.763 17.278 ( 0.000 -8.053 -0.885) 8.101 17.488 ( 0.000 10.048 3.469) 10.630 17.770 ( 0.000 -17.091 -2.152) 17.225 18.752 ( 0.000 5.805 -2.300) 6.244 18.834 ( 0.000 -2.343 -2.988) 3.797 18.917 ( 0.000 0.530 -0.621) 0.816 18.936 ( 0.000 -1.541 -0.777) 1.726 19.046 ( 0.000 6.159 -11.092) 12.687 19.116 ( 0.000 -1.734 -6.185) 6.423 ======================= Grid point 64 (27/45) ======================= q-point: ( 0.12 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 9.879 15.893 16.158) 24.724 1.576 ( 8.483 -6.667 12.272) 16.340 1.737 ( 19.328 9.152 19.345) 28.837 1.968 ( 20.374 -9.571 11.838) 25.433 2.112 ( 2.340 17.371 1.440) 17.586 2.227 ( 1.866 12.512 -1.754) 12.772 2.345 ( 3.285 -0.648 -5.714) 6.623 2.375 ( -1.533 -5.160 -1.213) 5.518 2.507 ( 9.073 11.245 3.014) 14.760 2.724 ( -4.617 -5.267 -5.013) 8.613 2.819 ( -4.776 5.243 -3.111) 7.745 2.918 ( -1.876 -4.683 -3.159) 5.952 3.059 ( -0.555 2.556 -2.925) 3.923 3.125 ( -0.349 3.812 -7.057) 8.028 3.225 ( 2.788 3.155 1.186) 4.374 3.268 ( 1.425 -6.260 3.075) 7.118 3.309 ( -1.480 4.185 -0.278) 4.448 3.417 ( -3.347 1.935 1.614) 4.189 3.450 ( -1.236 -0.506 0.455) 1.411 3.555 ( -0.402 2.033 3.529) 4.092 3.614 ( 0.760 -5.272 -3.587) 6.421 3.677 ( 1.314 -8.818 -3.365) 9.529 3.753 ( 0.685 -0.109 -7.562) 7.594 3.825 ( 1.581 -4.111 -9.513) 10.483 4.017 ( 3.541 3.315 0.764) 4.910 4.104 ( 1.371 -5.201 -4.236) 6.847 4.216 ( -1.063 3.485 -9.071) 9.775 4.271 ( -0.414 -2.569 -2.019) 3.293 4.454 ( 1.610 4.153 -6.914) 8.225 4.546 ( 4.728 -4.203 -7.998) 10.198 4.755 ( -2.042 7.413 -5.522) 9.467 4.840 ( -5.330 0.006 -4.832) 7.195 4.884 ( -3.146 2.476 -0.994) 4.125 4.898 ( -2.700 2.176 -1.326) 3.713 5.019 ( -5.590 10.133 0.924) 11.610 5.153 ( -5.487 5.755 1.884) 8.172 5.179 ( -1.582 6.581 3.791) 7.758 5.202 ( 0.584 6.662 4.167) 7.879 5.372 ( -0.337 -7.956 6.616) 10.352 5.477 ( 0.873 -1.802 9.511) 9.720 5.556 ( 1.089 -3.380 12.390) 12.889 5.636 ( 0.022 -16.695 2.607) 16.897 5.701 ( 0.529 0.763 7.459) 7.517 5.814 ( 3.720 -8.034 8.869) 12.532 5.923 ( 0.937 0.761 6.445) 6.557 6.165 ( 1.735 -14.874 -1.723) 15.074 6.207 ( -0.704 2.254 -1.723) 2.923 6.324 ( -0.246 -7.305 -2.335) 7.673 6.549 ( 0.547 6.793 -8.832) 11.156 6.612 ( 2.047 2.066 -12.501) 12.834 7.114 ( -1.063 3.274 4.559) 5.713 7.227 ( -1.885 -3.865 0.572) 4.338 7.328 ( -0.174 5.418 1.653) 5.667 7.456 ( -2.730 -2.841 2.480) 4.655 7.477 ( -2.109 1.839 7.283) 7.802 7.577 ( -4.298 -5.443 5.902) 9.107 7.682 ( 3.162 6.301 1.039) 7.126 7.846 ( 4.058 -5.923 -1.862) 7.417 7.922 ( 1.398 -1.577 0.186) 2.115 8.056 ( -1.711 -12.113 -1.778) 12.362 9.091 ( -3.378 7.365 4.030) 9.050 9.231 ( -3.388 -6.559 1.004) 7.451 9.813 ( -9.012 3.403 1.908) 9.821 9.867 ( -5.909 -2.454 1.951) 6.689 9.955 ( 1.609 5.295 -1.323) 5.690 10.062 ( 2.170 -5.212 -2.800) 6.301 10.245 ( 0.649 6.410 4.519) 7.870 10.295 ( 0.180 2.296 -0.941) 2.488 10.352 ( 2.093 1.440 0.773) 2.656 10.415 ( -0.861 -3.708 2.148) 4.371 10.592 ( -2.222 2.923 2.138) 4.249 10.797 ( -6.666 -13.230 -1.216) 14.864 11.220 ( -2.163 29.468 -1.693) 29.596 11.272 ( -1.488 28.173 -0.264) 28.214 11.782 ( -2.708 -26.895 -1.171) 27.056 11.839 ( -1.026 -28.383 0.064) 28.402 12.894 ( 0.276 4.723 -1.170) 4.874 12.959 ( 3.536 -1.456 -1.860) 4.253 13.223 ( 1.955 7.811 5.548) 9.778 13.403 ( 6.919 -10.511 3.052) 12.948 13.548 ( 4.874 5.367 -2.200) 7.576 13.671 ( 9.117 -6.833 -3.075) 11.801 14.022 ( 3.311 2.597 -0.758) 4.276 14.058 ( 3.252 -0.799 -1.516) 3.676 14.845 ( -4.855 10.250 2.668) 11.651 15.033 ( -5.568 -7.309 0.938) 9.236 15.202 ( -2.389 5.107 -3.584) 6.681 15.238 ( -4.645 1.703 -2.191) 5.411 15.286 ( -3.537 4.236 -0.784) 5.574 15.398 ( -8.655 -5.591 -0.569) 10.319 16.018 ( -6.733 7.338 -2.815) 10.349 16.071 ( -2.116 2.603 -2.105) 3.960 16.177 ( -1.168 0.079 0.944) 1.504 16.222 ( -1.824 -3.532 -0.082) 3.976 16.492 ( 8.585 5.936 0.167) 10.439 16.584 ( 11.385 -2.284 -2.882) 11.964 16.734 ( 1.380 13.595 4.075) 14.259 16.986 ( 2.081 -10.368 4.406) 11.456 17.139 ( 1.172 11.180 -2.165) 11.448 17.320 ( -3.249 1.475 0.877) 3.674 17.356 ( -3.625 -3.645 3.067) 5.986 17.623 ( -9.117 -19.463 -1.457) 21.542 18.612 ( -10.731 9.476 -4.744) 15.081 18.763 ( -6.609 -5.874 -3.070) 9.360 18.927 ( 1.286 1.086 -0.516) 1.761 18.954 ( 1.715 -1.645 -0.077) 2.377 19.108 ( 3.060 4.633 -5.371) 7.725 19.156 ( 2.445 -0.944 -3.269) 4.190 ======================= Grid point 65 (28/45) ======================= q-point: ( 0.25 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 17.671 9.084 11.417) 22.916 1.789 ( 12.155 -6.650 9.410) 16.749 2.038 ( 7.224 19.745 4.260) 21.453 2.226 ( 7.241 12.783 2.180) 14.852 2.319 ( 2.921 -0.075 -2.342) 3.745 2.359 ( 8.165 -4.777 2.356) 9.749 2.429 ( 9.241 -2.974 -0.821) 9.743 2.492 ( 13.346 -11.470 5.426) 18.415 2.673 ( 2.633 0.904 2.741) 3.907 2.708 ( 4.854 -0.502 1.999) 5.274 2.770 ( 2.541 6.493 -3.175) 7.661 2.913 ( 0.829 -3.108 -1.776) 3.675 2.973 ( -5.656 4.348 -2.565) 7.581 3.137 ( -4.933 -5.406 -0.178) 7.321 3.167 ( -0.323 6.416 -7.972) 10.238 3.216 ( -3.737 1.583 -4.981) 6.425 3.312 ( 0.510 1.883 3.114) 3.674 3.392 ( -2.371 -5.732 1.792) 6.457 3.462 ( 5.776 7.457 3.350) 10.009 3.597 ( 3.435 2.286 5.867) 7.173 3.619 ( -1.101 -3.388 1.661) 3.931 3.733 ( 3.366 -0.889 -4.268) 5.508 3.765 ( 3.545 -1.757 -2.496) 4.678 3.861 ( 1.547 -2.853 -9.717) 10.244 4.081 ( 0.980 0.308 -6.147) 6.232 4.101 ( -0.539 0.008 -3.736) 3.775 4.247 ( 3.282 1.940 -9.287) 10.039 4.291 ( 2.034 -2.610 -5.298) 6.247 4.478 ( 0.054 6.450 1.141) 6.550 4.570 ( -3.995 -1.865 -5.848) 7.324 4.692 ( -7.577 3.759 -4.231) 9.457 4.703 ( 1.046 2.260 -6.781) 7.224 4.789 ( -4.965 2.157 0.459) 5.432 4.883 ( -6.335 2.222 0.510) 6.732 4.909 ( 2.141 9.553 -3.110) 10.272 5.078 ( 0.678 3.810 -2.391) 4.548 5.145 ( -3.216 5.669 4.989) 8.208 5.204 ( -0.962 7.752 0.206) 7.814 5.383 ( 0.747 -7.170 4.260) 8.374 5.493 ( -0.143 -3.886 5.728) 6.923 5.549 ( -1.706 -1.905 9.068) 9.421 5.620 ( -1.489 -14.679 4.941) 15.560 5.693 ( -1.255 0.130 8.687) 8.779 5.826 ( -4.417 -12.676 9.545) 16.471 5.930 ( 0.828 11.033 3.337) 11.556 6.140 ( -4.871 6.235 1.359) 8.028 6.236 ( 2.364 -18.127 -1.178) 18.318 6.308 ( -1.267 -12.877 0.708) 12.959 6.585 ( 3.045 8.218 -9.164) 12.680 6.665 ( 3.726 2.441 -11.270) 12.118 7.089 ( -1.064 1.608 2.942) 3.518 7.187 ( -1.729 -3.883 -0.892) 4.343 7.329 ( 0.197 2.647 2.099) 3.383 7.396 ( -3.689 1.669 5.026) 6.454 7.417 ( -2.322 -1.931 1.323) 3.297 7.480 ( -4.090 -4.077 6.162) 8.445 7.726 ( 0.849 8.432 0.640) 8.499 7.907 ( 0.319 1.253 -0.912) 1.583 7.948 ( 1.093 -12.745 -0.134) 12.792 8.005 ( -2.521 -8.307 -1.913) 8.889 9.015 ( -3.326 7.689 1.597) 8.528 9.162 ( -2.657 -6.681 -1.033) 7.264 9.560 ( -13.297 6.586 4.049) 15.381 9.676 ( -11.111 -4.910 2.980) 12.508 10.018 ( 3.916 4.036 -3.524) 6.636 10.107 ( 1.868 -4.362 -4.932) 6.844 10.268 ( 0.611 4.189 2.723) 5.033 10.310 ( 1.573 2.326 1.846) 3.360 10.387 ( -0.728 -1.884 3.208) 3.791 10.393 ( 0.630 -2.443 -1.368) 2.870 10.533 ( -2.860 2.220 1.706) 4.002 10.660 ( -5.676 -7.802 0.034) 9.649 11.187 ( -0.608 28.158 -1.959) 28.232 11.248 ( -0.764 28.159 0.556) 28.174 11.740 ( -1.086 -27.161 -0.835) 27.196 11.811 ( -1.444 -28.048 0.059) 28.086 12.890 ( -0.436 6.075 -2.599) 6.622 13.007 ( 0.995 -5.136 -3.654) 6.382 13.228 ( -1.810 10.548 3.724) 11.331 13.441 ( -2.741 -10.103 0.743) 10.495 13.772 ( 14.211 7.639 -2.796) 16.375 13.922 ( 13.147 -7.093 -4.118) 15.496 14.126 ( 6.326 1.869 2.607) 7.092 14.173 ( 6.861 -2.706 1.089) 7.455 14.742 ( -4.212 8.915 1.396) 9.958 14.921 ( -4.854 -5.997 -1.486) 7.857 15.042 ( -8.336 3.739 1.382) 9.240 15.102 ( -5.829 0.676 -0.378) 5.880 15.282 ( -2.065 0.331 0.140) 2.096 15.299 ( 1.062 0.006 -2.053) 2.311 15.863 ( -7.910 8.359 -1.427) 11.596 15.979 ( -6.643 -2.237 -1.963) 7.279 16.112 ( -4.220 -0.194 3.425) 5.438 16.149 ( -4.692 -3.352 1.872) 6.062 16.533 ( -10.389 9.750 -5.353) 15.220 16.680 ( -2.974 -0.931 -5.980) 6.743 16.900 ( 9.286 7.245 2.512) 12.042 17.035 ( 8.342 0.253 3.727) 9.140 17.129 ( 3.271 16.874 2.488) 17.367 17.250 ( 2.998 1.579 2.116) 3.995 17.428 ( 5.777 -12.752 -2.264) 14.182 17.567 ( 2.176 -24.024 1.117) 24.148 18.347 ( -14.026 12.582 -3.563) 19.176 18.574 ( -11.153 -10.023 -2.288) 15.169 18.959 ( 1.510 1.963 -0.307) 2.496 18.997 ( 2.133 -1.883 0.140) 2.849 19.137 ( -0.148 4.560 -1.179) 4.712 19.186 ( 0.259 -0.984 -0.786) 1.286 ======================= Grid point 66 (29/45) ======================= q-point: ( 0.38 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.990 ( 16.213 4.345 8.459) 18.796 2.068 ( 13.811 -2.189 7.001) 15.638 2.170 ( 5.875 13.227 1.939) 14.602 2.332 ( 2.874 7.479 0.137) 8.014 2.355 ( 1.174 -0.954 1.692) 2.270 2.479 ( 2.437 -4.276 0.409) 4.939 2.536 ( 1.604 4.828 4.712) 6.934 2.648 ( 0.898 -7.938 4.383) 9.113 2.690 ( -2.341 1.260 -1.520) 3.063 2.720 ( -2.480 1.686 -3.075) 4.295 2.835 ( -1.300 8.271 0.461) 8.386 2.943 ( 1.669 -2.516 -3.283) 4.460 3.000 ( 2.172 -2.956 -0.854) 3.766 3.034 ( 3.777 -5.419 -3.918) 7.680 3.167 ( -1.071 -1.013 -4.582) 4.813 3.192 ( 1.287 -1.083 -5.203) 5.468 3.302 ( -0.558 0.119 0.959) 1.116 3.347 ( 1.488 -3.586 3.179) 5.018 3.493 ( -3.068 3.672 5.228) 7.087 3.573 ( -3.252 -4.771 0.472) 5.793 3.797 ( 6.193 3.640 -2.423) 7.581 3.812 ( -0.745 3.943 -8.151) 9.085 3.822 ( 2.368 1.258 -4.436) 5.184 3.884 ( 0.635 -1.646 -5.462) 5.740 4.140 ( 4.507 4.348 -2.921) 6.910 4.168 ( 12.816 1.618 0.873) 12.947 4.296 ( 0.390 0.856 -12.150) 12.186 4.313 ( 2.180 0.770 -5.332) 5.811 4.467 ( 1.881 4.814 2.092) 5.576 4.513 ( -2.917 3.160 0.218) 4.306 4.598 ( 1.274 8.227 -3.601) 9.070 4.722 ( -0.354 5.244 1.282) 5.410 4.755 ( 2.499 -3.220 3.873) 5.623 4.844 ( 2.999 -2.946 0.765) 4.273 4.947 ( 0.932 9.642 1.257) 9.768 5.015 ( -8.009 7.474 1.626) 11.074 5.087 ( -4.279 -1.384 -0.117) 4.499 5.171 ( -0.467 -0.028 -7.220) 7.235 5.345 ( -7.579 -6.537 2.698) 10.366 5.427 ( -5.571 -13.163 2.552) 14.519 5.514 ( -1.003 -0.186 7.243) 7.314 5.562 ( -3.465 -5.812 7.936) 10.429 5.658 ( -1.504 1.314 6.487) 6.787 5.692 ( -5.572 -1.396 6.834) 8.928 5.938 ( -0.152 12.680 1.108) 12.729 6.009 ( -5.842 7.999 1.530) 10.023 6.259 ( 0.342 -19.442 -1.146) 19.478 6.283 ( -1.003 -19.484 -0.401) 19.514 6.674 ( 4.660 11.308 -6.070) 13.654 6.776 ( 6.102 5.942 -5.462) 10.118 7.063 ( -1.938 -3.918 0.530) 4.403 7.158 ( -1.010 -7.611 -0.785) 7.718 7.303 ( -2.840 3.659 0.165) 4.635 7.342 ( 0.094 2.721 0.322) 2.742 7.400 ( -0.771 -4.327 2.415) 5.015 7.414 ( -1.492 -4.228 2.992) 5.390 7.728 ( -0.176 10.173 -0.533) 10.189 7.855 ( -3.911 4.460 -0.980) 6.013 7.945 ( -0.917 -11.084 -0.924) 11.160 7.994 ( 0.707 -10.138 0.824) 10.196 8.959 ( -1.906 8.296 -0.392) 8.521 9.127 ( -0.573 -7.275 -1.066) 7.375 9.312 ( -9.237 6.653 7.272) 13.508 9.457 ( -8.306 -6.801 5.925) 12.262 10.105 ( 3.795 1.442 -5.067) 6.493 10.140 ( 1.357 -1.645 -5.616) 6.007 10.263 ( -0.706 3.880 -0.139) 3.946 10.331 ( -2.144 -3.435 -0.577) 4.090 10.367 ( 2.010 3.180 3.655) 5.245 10.422 ( 1.153 -0.079 1.843) 2.176 10.485 ( -1.601 0.111 2.167) 2.697 10.557 ( -4.149 -4.548 0.709) 6.197 11.189 ( 0.487 27.009 -1.985) 27.086 11.240 ( -0.067 27.082 0.223) 27.083 11.732 ( 0.151 -27.039 -1.027) 27.059 11.783 ( -1.118 -27.164 -0.132) 27.188 12.889 ( 0.456 6.107 -4.753) 7.752 13.021 ( 0.783 -6.900 -6.003) 9.179 13.164 ( -3.496 9.626 2.178) 10.470 13.345 ( -5.053 -8.103 0.239) 9.552 14.059 ( 11.548 7.433 -1.237) 13.789 14.162 ( 8.295 -0.757 -0.941) 8.382 14.261 ( 5.446 -2.219 2.328) 6.325 14.299 ( 4.217 -4.318 1.059) 6.128 14.685 ( -1.078 8.678 0.080) 8.745 14.834 ( -3.049 3.931 0.191) 4.979 14.919 ( -3.408 -4.496 2.530) 6.183 15.024 ( -1.644 -7.486 4.200) 8.739 15.280 ( 1.939 4.619 -3.012) 5.845 15.327 ( 1.651 0.383 -5.593) 5.844 15.685 ( -8.568 7.390 0.181) 11.316 15.804 ( -8.632 -2.751 2.041) 9.287 16.041 ( -2.107 0.072 1.977) 2.890 16.085 ( 0.320 -3.513 0.077) 3.528 16.260 ( -12.393 6.921 -4.083) 14.770 16.428 ( -14.193 -9.031 -4.754) 17.481 17.156 ( 4.691 20.488 1.027) 21.043 17.189 ( 12.506 16.730 1.740) 20.960 17.256 ( 5.032 16.825 0.113) 17.561 17.486 ( 16.348 -14.405 1.585) 21.847 17.577 ( 8.204 -18.364 -0.998) 20.138 17.608 ( 1.144 -19.171 0.554) 19.213 18.032 ( -15.351 12.543 -1.038) 19.851 18.298 ( -14.778 -12.671 -0.354) 19.470 18.989 ( 1.262 3.019 -1.260) 3.506 19.040 ( 1.874 -2.256 -0.770) 3.032 19.116 ( -1.380 4.566 0.440) 4.790 19.172 ( -1.281 -1.415 0.432) 1.957 ======================= Grid point 67 (30/45) ======================= q-point: (-0.50 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.204 ( -0.000 8.457 2.421) 8.797 2.286 ( -0.000 0.411 4.916) 4.933 2.289 ( -0.000 5.004 5.207) 7.222 2.298 ( 0.000 2.063 6.671) 6.983 2.384 ( -0.000 4.250 2.104) 4.742 2.448 ( 0.000 2.541 6.767) 7.229 2.524 ( 0.000 -6.492 0.421) 6.506 2.592 ( 0.000 -9.033 3.391) 9.649 2.652 ( 0.000 7.479 -4.051) 8.506 2.740 ( 0.000 -2.695 -7.965) 8.409 2.797 ( -0.000 10.695 1.902) 10.863 2.949 ( 0.000 7.825 -3.968) 8.774 3.005 ( -0.000 -9.133 -1.793) 9.307 3.129 ( 0.000 -9.862 -3.926) 10.615 3.150 ( 0.000 0.453 -3.116) 3.149 3.194 ( 0.000 -4.216 -4.287) 6.013 3.351 ( 0.000 6.979 -1.356) 7.109 3.385 ( -0.000 2.829 3.950) 4.859 3.475 ( 0.000 -4.308 0.205) 4.313 3.479 ( 0.000 -5.920 -2.648) 6.485 3.798 ( 0.000 2.470 -1.576) 2.930 3.801 ( -0.000 3.232 -1.814) 3.706 3.841 ( 0.000 -2.253 -2.462) 3.338 3.864 ( 0.000 -3.367 -2.604) 4.257 4.208 ( 0.000 9.331 -8.694) 12.754 4.288 ( 0.000 7.972 -7.481) 10.932 4.319 ( 0.000 -0.403 -9.833) 9.841 4.365 ( 0.000 0.217 -8.730) 8.732 4.522 ( 0.000 18.139 3.173) 18.415 4.637 ( 0.000 8.549 6.661) 10.838 4.685 ( 0.000 3.631 3.197) 4.838 4.768 ( 0.000 -1.304 1.455) 1.954 4.795 ( -0.000 -4.466 2.193) 4.975 4.849 ( 0.000 1.267 3.288) 3.524 4.884 ( -0.000 -7.428 -0.166) 7.430 4.896 ( 0.000 -4.861 8.291) 9.612 4.982 ( 0.000 11.118 -0.791) 11.146 5.130 ( 0.000 4.630 1.041) 4.746 5.237 ( 0.000 -12.669 -0.118) 12.670 5.326 ( 0.000 -14.592 -2.078) 14.739 5.501 ( 0.000 0.805 4.370) 4.444 5.523 ( -0.000 -1.680 6.417) 6.633 5.628 ( 0.000 2.898 5.598) 6.303 5.651 ( 0.000 0.713 5.013) 5.063 5.932 ( 0.000 12.284 0.597) 12.298 5.948 ( 0.000 10.473 -0.270) 10.476 6.265 ( 0.000 -20.242 -1.240) 20.280 6.269 ( 0.000 -21.470 -1.292) 21.509 6.734 ( 0.000 14.256 -3.438) 14.665 6.865 ( 0.000 14.777 1.948) 14.905 7.021 ( 0.000 -13.653 -4.122) 14.262 7.146 ( 0.000 -12.228 -0.193) 12.229 7.276 ( 0.000 4.095 -3.191) 5.192 7.346 ( 0.000 3.330 0.074) 3.331 7.374 ( 0.000 -5.408 1.230) 5.546 7.414 ( 0.000 -3.837 1.557) 4.141 7.730 ( 0.000 9.521 -2.508) 9.846 7.800 ( 0.000 9.183 0.654) 9.207 7.934 ( 0.000 -11.572 -1.244) 11.639 8.002 ( 0.000 -11.039 1.692) 11.168 8.938 ( 0.000 8.704 -1.365) 8.811 9.134 ( 0.000 -10.894 -1.286) 10.970 9.200 ( 0.000 9.417 9.424) 13.323 9.365 ( 0.000 -7.319 8.039) 10.871 10.144 ( 0.000 0.900 -5.394) 5.468 10.169 ( 0.000 -1.958 -5.883) 6.200 10.252 ( 0.000 3.643 -1.116) 3.811 10.292 ( 0.000 -0.842 -1.661) 1.862 10.415 ( 0.000 3.338 2.978) 4.474 10.417 ( -0.000 2.882 3.932) 4.875 10.488 ( 0.000 -3.790 1.209) 3.978 10.488 ( -0.000 -4.048 1.938) 4.488 11.196 ( 0.000 26.587 -2.018) 26.663 11.240 ( 0.000 26.491 -0.015) 26.491 11.737 ( 0.000 -27.216 -1.460) 27.255 11.769 ( 0.000 -26.422 0.012) 26.422 12.898 ( 0.000 6.013 -6.487) 8.845 13.036 ( 0.000 -7.898 -8.433) 11.554 13.118 ( 0.000 9.126 2.882) 9.571 13.281 ( 0.000 -7.159 1.684) 7.355 14.202 ( 0.000 8.001 0.081) 8.001 14.243 ( 0.000 3.860 2.028) 4.361 14.318 ( 0.000 -4.244 0.101) 4.245 14.345 ( 0.000 -7.080 0.091) 7.080 14.679 ( 0.000 8.311 -0.799) 8.349 14.801 ( 0.000 10.616 4.009) 11.347 14.887 ( 0.000 -10.186 1.446) 10.289 15.009 ( 0.000 -9.078 5.086) 10.406 15.324 ( 0.000 2.518 -6.838) 7.286 15.362 ( 0.000 -0.424 -8.496) 8.507 15.558 ( -0.000 10.307 2.791) 10.678 15.696 ( 0.000 -2.817 5.824) 6.470 16.056 ( -0.000 3.837 -1.770) 4.226 16.076 ( 0.000 3.554 -0.650) 3.613 16.174 ( -0.000 -5.758 -2.671) 6.347 16.188 ( 0.000 -8.611 -2.541) 8.978 17.204 ( 0.000 20.430 0.565) 20.437 17.251 ( 0.000 17.789 1.782) 17.878 17.475 ( 0.000 10.352 -3.663) 10.981 17.560 ( 0.000 -4.814 0.771) 4.875 17.669 ( 0.000 -14.891 -0.709) 14.908 17.780 ( 0.000 2.490 3.126) 3.997 17.844 ( 0.000 -15.270 -3.535) 15.674 18.019 ( -0.000 -13.081 3.977) 13.672 19.005 ( 0.000 3.690 -2.421) 4.414 19.065 ( 0.000 -2.525 -2.026) 3.238 19.097 ( 0.000 4.311 1.440) 4.545 19.152 ( 0.000 -1.491 1.534) 2.139 ======================= Grid point 90 (31/45) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 0.000 0.000 17.008) 17.008 1.148 ( 0.000 0.000 -5.446) 5.446 1.220 ( 0.000 0.000 27.218) 27.218 1.757 ( 0.000 0.000 -21.572) 21.572 2.056 ( 0.000 0.000 0.707) 0.707 2.099 ( 0.000 0.000 42.642) 42.642 2.109 ( 0.000 0.000 -3.405) 3.405 2.406 ( 0.000 0.000 18.189) 18.189 2.486 ( 0.000 0.000 0.708) 0.708 2.584 ( 0.000 0.000 -8.572) 8.572 2.835 ( 0.000 0.000 2.268) 2.268 2.867 ( 0.000 0.000 -1.913) 1.913 2.909 ( 0.000 0.000 -15.767) 15.767 2.982 ( 0.000 0.000 -17.157) 17.157 3.187 ( 0.000 0.000 -1.436) 1.436 3.293 ( 0.000 0.000 5.980) 5.980 3.380 ( 0.000 0.000 -19.610) 19.610 3.407 ( 0.000 0.000 14.121) 14.121 3.445 ( 0.000 0.000 -5.307) 5.307 3.520 ( 0.000 0.000 6.328) 6.328 3.658 ( 0.000 0.000 -9.668) 9.668 3.729 ( 0.000 0.000 5.148) 5.148 3.764 ( 0.000 0.000 8.685) 8.685 3.806 ( 0.000 0.000 -16.707) 16.707 3.826 ( 0.000 0.000 -3.571) 3.571 3.922 ( 0.000 0.000 -6.806) 6.806 4.134 ( 0.000 0.000 10.439) 10.439 4.194 ( 0.000 0.000 5.625) 5.625 4.335 ( 0.000 0.000 -7.299) 7.299 4.470 ( 0.000 0.000 -16.956) 16.956 4.620 ( 0.000 0.000 8.958) 8.958 4.788 ( 0.000 0.000 -6.412) 6.412 4.944 ( 0.000 0.000 3.849) 3.849 5.012 ( 0.000 0.000 4.414) 4.414 5.033 ( 0.000 0.000 -3.732) 3.732 5.050 ( 0.000 0.000 1.407) 1.407 5.110 ( 0.000 0.000 4.584) 4.584 5.191 ( 0.000 0.000 -2.152) 2.152 5.643 ( 0.000 0.000 10.466) 10.466 5.665 ( 0.000 0.000 6.873) 6.873 5.808 ( 0.000 0.000 8.424) 8.424 5.859 ( 0.000 0.000 1.340) 1.340 5.871 ( 0.000 0.000 -9.811) 9.811 5.887 ( 0.000 0.000 -8.586) 8.586 6.158 ( 0.000 0.000 -3.394) 3.394 6.165 ( 0.000 0.000 12.218) 12.218 6.167 ( 0.000 0.000 -2.625) 2.625 6.405 ( 0.000 0.000 -10.003) 10.003 6.648 ( 0.000 0.000 -0.100) 0.100 6.672 ( 0.000 0.000 -2.198) 2.198 7.046 ( 0.000 0.000 1.713) 1.713 7.073 ( 0.000 0.000 -0.854) 0.854 7.511 ( 0.000 0.000 3.997) 3.997 7.573 ( 0.000 0.000 -0.001) 0.001 7.589 ( 0.000 0.000 -1.488) 1.488 7.613 ( 0.000 0.000 -5.501) 5.501 7.820 ( 0.000 0.000 8.315) 8.315 7.870 ( 0.000 0.000 1.402) 1.402 8.265 ( 0.000 0.000 8.937) 8.937 8.491 ( 0.000 0.000 -10.123) 10.123 9.129 ( 0.000 0.000 9.317) 9.317 9.303 ( 0.000 0.000 -6.874) 6.874 9.811 ( 0.000 0.000 2.479) 2.479 9.863 ( 0.000 0.000 -2.363) 2.363 10.045 ( 0.000 0.000 3.101) 3.101 10.124 ( 0.000 0.000 9.184) 9.184 10.127 ( 0.000 0.000 -4.290) 4.290 10.201 ( 0.000 0.000 3.447) 3.447 10.249 ( 0.000 0.000 4.201) 4.201 10.382 ( 0.000 0.000 -6.102) 6.102 10.506 ( 0.000 0.000 1.197) 1.197 10.567 ( 0.000 0.000 -4.622) 4.622 11.205 ( 0.000 0.000 0.264) 0.264 11.245 ( 0.000 0.000 -3.181) 3.181 12.387 ( 0.000 0.000 1.889) 1.889 12.426 ( 0.000 0.000 -1.745) 1.745 12.697 ( 0.000 0.000 2.070) 2.070 12.746 ( 0.000 0.000 -2.474) 2.474 13.424 ( 0.000 0.000 5.110) 5.110 13.513 ( 0.000 0.000 4.161) 4.161 13.523 ( 0.000 0.000 -3.354) 3.354 13.602 ( 0.000 0.000 -4.055) 4.055 13.865 ( 0.000 0.000 0.692) 0.692 13.918 ( 0.000 0.000 -3.423) 3.423 14.655 ( 0.000 0.000 0.387) 0.387 14.663 ( 0.000 0.000 -0.342) 0.342 15.024 ( 0.000 0.000 4.502) 4.502 15.122 ( 0.000 0.000 -4.802) 4.802 15.412 ( 0.000 0.000 4.673) 4.673 15.531 ( 0.000 0.000 -6.598) 6.598 15.858 ( 0.000 0.000 0.815) 0.815 15.884 ( 0.000 0.000 -1.568) 1.568 16.200 ( 0.000 0.000 5.442) 5.442 16.299 ( 0.000 0.000 -3.859) 3.859 16.334 ( 0.000 0.000 2.819) 2.819 16.390 ( 0.000 0.000 -2.413) 2.413 16.454 ( 0.000 0.000 7.472) 7.472 16.621 ( 0.000 0.000 -8.468) 8.468 17.353 ( 0.000 0.000 4.428) 4.428 17.425 ( 0.000 0.000 -2.611) 2.611 17.984 ( 0.000 0.000 11.855) 11.855 18.239 ( 0.000 0.000 -11.722) 11.722 18.283 ( 0.000 0.000 3.047) 3.047 18.330 ( 0.000 0.000 -1.311) 1.311 18.898 ( 0.000 0.000 -0.160) 0.160 18.901 ( 0.000 0.000 -0.402) 0.402 19.042 ( 0.000 0.000 2.348) 2.348 19.092 ( 0.000 0.000 -2.355) 2.355 ======================= Grid point 91 (32/45) ======================= q-point: ( 0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 16.487 0.000 15.008) 22.295 1.332 ( 15.693 0.000 -5.002) 16.471 1.406 ( 15.446 0.000 23.236) 27.902 1.901 ( 12.355 0.000 -21.239) 24.571 2.073 ( 2.387 0.000 2.393) 3.380 2.115 ( 3.058 0.000 -1.200) 3.285 2.352 ( 16.938 0.000 25.456) 30.577 2.450 ( -0.114 0.000 4.358) 4.360 2.529 ( 7.524 0.000 12.251) 14.377 2.592 ( 2.287 0.000 -3.843) 4.472 2.758 ( -4.384 0.000 3.832) 5.822 2.827 ( -1.617 0.000 2.169) 2.706 3.014 ( 1.841 0.000 -9.077) 9.262 3.068 ( 10.826 0.000 -11.473) 15.774 3.138 ( -5.595 0.000 -4.507) 7.184 3.155 ( -0.601 0.000 -11.473) 11.489 3.308 ( -7.203 0.000 13.647) 15.431 3.516 ( 0.591 0.000 6.869) 6.895 3.580 ( 8.277 0.000 -0.251) 8.281 3.583 ( 2.962 0.000 -4.559) 5.437 3.673 ( 7.100 0.000 -15.953) 17.461 3.715 ( -4.233 0.000 6.256) 7.554 3.729 ( -3.282 0.000 -8.618) 9.222 3.792 ( 4.463 0.000 2.947) 5.348 3.870 ( 1.742 0.000 -4.548) 4.871 3.901 ( -1.568 0.000 -8.243) 8.391 4.044 ( -5.629 0.000 6.025) 8.246 4.202 ( -0.092 0.000 3.678) 3.679 4.270 ( -10.094 0.000 -11.243) 15.110 4.327 ( -3.887 0.000 -7.244) 8.221 4.622 ( -1.877 0.000 9.169) 9.359 4.794 ( -10.796 0.000 -1.438) 10.891 4.815 ( -2.744 0.000 -3.097) 4.138 4.860 ( -9.234 0.000 -1.717) 9.392 5.044 ( 0.201 0.000 3.602) 3.608 5.062 ( -0.773 0.000 2.005) 2.149 5.152 ( 1.376 0.000 0.221) 1.393 5.181 ( 0.419 0.000 -1.856) 1.903 5.647 ( -2.438 0.000 6.784) 7.209 5.675 ( 1.917 0.000 10.492) 10.666 5.725 ( -8.313 0.000 3.454) 9.002 5.831 ( -2.984 0.000 -1.590) 3.381 5.851 ( -0.100 0.000 1.346) 1.350 5.911 ( 0.906 0.000 -2.155) 2.337 6.074 ( 2.475 0.000 -3.561) 4.337 6.079 ( 2.318 0.000 -6.699) 7.089 6.358 ( 5.479 0.000 8.125) 9.800 6.531 ( 2.999 0.000 -7.181) 7.782 6.669 ( 1.945 0.000 -0.265) 1.963 6.691 ( 1.769 0.000 -2.350) 2.941 7.052 ( 0.519 0.000 1.269) 1.371 7.075 ( 0.031 0.000 -0.857) 0.858 7.470 ( -3.750 0.000 2.935) 4.762 7.533 ( -3.167 0.000 2.439) 3.997 7.539 ( -5.823 0.000 -3.568) 6.830 7.578 ( -1.371 0.000 -2.225) 2.614 7.843 ( 0.749 0.000 10.632) 10.658 7.927 ( 3.929 0.000 0.649) 3.983 8.282 ( 1.770 0.000 2.228) 2.846 8.423 ( -5.775 0.000 -8.349) 10.152 9.068 ( -4.707 0.000 6.954) 8.397 9.192 ( -8.163 0.000 -4.983) 9.564 9.797 ( -7.872 0.000 3.095) 8.458 9.825 ( -0.475 0.000 0.127) 0.491 9.973 ( -4.311 0.000 2.880) 5.185 10.036 ( -0.312 0.000 -1.450) 1.483 10.241 ( 2.198 0.000 6.159) 6.540 10.255 ( 5.384 0.000 1.162) 5.508 10.261 ( 1.364 0.000 3.220) 3.497 10.389 ( 0.253 0.000 -6.186) 6.191 10.511 ( 0.712 0.000 0.863) 1.119 10.562 ( -0.104 0.000 -4.035) 4.037 11.017 ( -13.544 0.000 2.398) 13.754 11.076 ( -13.213 0.000 -3.447) 13.656 12.392 ( -0.014 0.000 1.767) 1.767 12.429 ( -0.186 0.000 -1.710) 1.720 12.742 ( 3.865 0.000 2.904) 4.834 12.808 ( 4.285 0.000 -2.997) 5.229 13.251 ( -4.036 0.000 7.522) 8.537 13.391 ( -5.896 0.000 -5.116) 7.806 13.798 ( 7.936 0.000 -1.513) 8.079 13.799 ( 9.166 0.000 -2.081) 9.399 13.912 ( 7.121 0.000 -0.053) 7.122 13.940 ( 5.936 0.000 -2.561) 6.465 14.678 ( 2.054 0.000 0.374) 2.087 14.685 ( 1.872 0.000 -0.232) 1.886 14.981 ( -3.356 0.000 3.502) 4.850 15.051 ( -5.573 0.000 -3.106) 6.380 15.398 ( -1.420 0.000 4.200) 4.433 15.494 ( -3.522 0.000 -4.223) 5.499 15.808 ( -4.013 0.000 4.681) 6.165 15.904 ( 0.761 0.000 -4.411) 4.476 16.153 ( -1.335 0.000 3.126) 3.399 16.229 ( -4.295 0.000 -3.379) 5.464 16.439 ( 3.062 0.000 2.346) 3.858 16.494 ( 3.683 0.000 5.819) 6.887 16.495 ( 6.116 0.000 -2.829) 6.739 16.616 ( -0.528 0.000 -5.982) 6.006 17.321 ( -0.242 0.000 4.077) 4.084 17.401 ( 1.995 0.000 -3.807) 4.298 17.806 ( -13.442 0.000 12.328) 18.239 18.062 ( -12.099 0.000 -11.326) 16.573 18.425 ( 5.581 0.000 0.568) 5.610 18.447 ( 8.261 0.000 -2.042) 8.510 18.907 ( 0.273 0.000 -0.038) 0.276 18.909 ( 0.384 0.000 -0.184) 0.426 19.058 ( 1.451 0.000 2.569) 2.951 19.112 ( 1.619 0.000 -2.465) 2.949 ======================= Grid point 92 (33/45) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 19.566 0.000 13.049) 23.518 1.727 ( 19.692 0.000 -7.533) 21.084 1.779 ( 18.684 0.000 19.248) 26.825 2.120 ( 5.872 0.000 -4.337) 7.300 2.203 ( 4.219 0.000 1.301) 4.415 2.256 ( 15.258 0.000 -10.062) 18.277 2.440 ( 0.705 0.000 3.437) 3.508 2.524 ( 2.915 0.000 -4.377) 5.259 2.640 ( -1.516 0.000 -1.087) 1.865 2.643 ( -1.413 0.000 -2.083) 2.517 2.777 ( 9.298 0.000 13.203) 16.148 2.975 ( 6.041 0.000 5.307) 8.041 3.035 ( -2.254 0.000 2.071) 3.062 3.051 ( -4.136 0.000 -4.122) 5.840 3.167 ( -1.946 0.000 -10.549) 10.727 3.220 ( 10.685 0.000 18.692) 21.530 3.243 ( 2.684 0.000 -4.049) 4.858 3.516 ( -6.500 0.000 -8.077) 10.368 3.555 ( 3.639 0.000 4.447) 5.746 3.594 ( -1.272 0.000 3.307) 3.543 3.678 ( -2.940 0.000 1.187) 3.171 3.733 ( 2.842 0.000 0.475) 2.881 3.837 ( 2.401 0.000 -1.218) 2.693 3.838 ( -1.406 0.000 0.941) 1.692 3.909 ( 3.032 0.000 -5.982) 6.706 3.940 ( 4.311 0.000 -1.472) 4.555 4.044 ( 9.943 0.000 -9.826) 13.979 4.093 ( -4.222 0.000 -9.358) 10.266 4.199 ( 1.295 0.000 -0.358) 1.343 4.260 ( -3.364 0.000 -3.947) 5.186 4.524 ( -4.196 0.000 -2.204) 4.740 4.541 ( -11.163 0.000 -2.422) 11.422 4.692 ( -6.370 0.000 0.271) 6.376 4.698 ( -5.959 0.000 -0.367) 5.970 5.037 ( -1.182 0.000 3.864) 4.041 5.063 ( 0.504 0.000 2.292) 2.347 5.133 ( -2.626 0.000 -0.892) 2.774 5.168 ( -2.909 0.000 -3.205) 4.328 5.590 ( -3.041 0.000 3.854) 4.910 5.604 ( -0.922 0.000 2.076) 2.272 5.703 ( 0.232 0.000 6.448) 6.452 5.768 ( -2.407 0.000 0.906) 2.572 5.809 ( -4.264 0.000 5.233) 6.750 5.892 ( -3.003 0.000 -1.935) 3.573 6.191 ( 4.860 0.000 0.528) 4.889 6.220 ( 6.846 0.000 -3.713) 7.788 6.355 ( -4.295 0.000 4.454) 6.187 6.446 ( -9.797 0.000 -2.790) 10.187 6.726 ( 3.300 0.000 -0.482) 3.335 6.741 ( 2.997 0.000 -1.827) 3.510 7.068 ( 1.134 0.000 0.027) 1.135 7.076 ( 0.424 0.000 -0.779) 0.887 7.374 ( -4.520 0.000 0.983) 4.626 7.401 ( -6.573 0.000 -1.727) 6.797 7.468 ( -2.576 0.000 3.340) 4.218 7.533 ( -2.712 0.000 -2.722) 3.842 7.802 ( -4.692 0.000 11.042) 11.998 7.957 ( -3.150 0.000 -3.138) 4.447 8.312 ( -2.566 0.000 -1.791) 3.130 8.329 ( 2.144 0.000 -2.872) 3.584 8.981 ( -2.790 0.000 4.241) 5.077 9.046 ( -4.753 0.000 -3.042) 5.643 9.610 ( -7.841 0.000 6.070) 9.916 9.716 ( -7.789 0.000 -3.727) 8.635 9.965 ( 2.387 0.000 3.423) 4.173 10.049 ( 0.355 0.000 -2.928) 2.950 10.224 ( -2.347 0.000 6.473) 6.885 10.337 ( 3.998 0.000 3.679) 5.434 10.351 ( 2.922 0.000 0.309) 2.939 10.375 ( -1.138 0.000 -6.375) 6.476 10.541 ( 1.924 0.000 0.371) 1.960 10.577 ( 1.475 0.000 -3.047) 3.385 10.759 ( -9.911 0.000 1.861) 10.084 10.805 ( -10.861 0.000 -2.700) 11.192 12.381 ( -0.782 0.000 1.431) 1.631 12.411 ( -1.371 0.000 -1.408) 1.966 12.824 ( 2.977 0.000 2.519) 3.900 12.852 ( -0.393 0.000 0.834) 0.922 13.258 ( 2.192 0.000 -2.048) 3.000 13.284 ( -4.264 0.000 -3.493) 5.513 13.854 ( 2.291 0.000 1.621) 2.806 13.896 ( 4.386 0.000 -2.325) 4.964 14.147 ( 11.601 0.000 -0.324) 11.605 14.171 ( 11.056 0.000 -2.978) 11.450 14.732 ( 2.335 0.000 0.247) 2.348 14.733 ( 2.895 0.000 0.124) 2.898 14.916 ( -2.240 0.000 1.793) 2.869 14.940 ( -4.090 0.000 -0.387) 4.108 15.350 ( -2.946 0.000 2.743) 4.026 15.391 ( -5.622 0.000 -0.069) 5.623 15.725 ( -3.499 0.000 4.533) 5.726 15.846 ( -6.190 0.000 -6.254) 8.799 16.138 ( -0.621 0.000 0.402) 0.740 16.182 ( -0.995 0.000 -3.481) 3.620 16.383 ( -6.613 0.000 5.122) 8.364 16.487 ( -4.959 0.000 -4.368) 6.608 16.595 ( 5.616 0.000 3.275) 6.501 16.656 ( 3.445 0.000 -2.775) 4.424 17.375 ( -4.055 0.000 8.696) 9.595 17.550 ( 6.392 0.000 -7.940) 10.193 17.578 ( 2.282 0.000 9.255) 9.532 17.787 ( -9.297 0.000 -9.914) 13.591 18.490 ( 0.018 0.000 2.025) 2.025 18.546 ( 0.515 0.000 -3.361) 3.400 18.898 ( -0.964 0.000 0.480) 1.077 18.908 ( -0.486 0.000 -0.414) 0.638 19.093 ( 1.525 0.000 2.439) 2.877 19.143 ( 0.985 0.000 -2.266) 2.471 ======================= Grid point 93 (34/45) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( 16.092 0.000 11.263) 19.642 2.078 ( 13.103 0.000 -3.308) 13.514 2.193 ( 19.259 0.000 6.814) 20.429 2.241 ( -1.059 0.000 4.401) 4.527 2.248 ( 6.224 0.000 1.839) 6.490 2.401 ( -0.271 0.000 -2.891) 2.903 2.575 ( 1.040 0.000 1.934) 2.196 2.590 ( 6.477 0.000 -2.725) 7.027 2.642 ( 1.474 0.000 0.012) 1.474 2.662 ( 7.337 0.000 -1.186) 7.432 2.892 ( -6.915 0.000 6.519) 9.503 2.915 ( -8.802 0.000 3.517) 9.478 2.944 ( 5.643 0.000 1.118) 5.753 3.012 ( 0.080 0.000 -1.148) 1.150 3.117 ( -0.975 0.000 -7.223) 7.288 3.170 ( -7.805 0.000 -8.413) 11.476 3.354 ( -4.098 0.000 0.400) 4.117 3.374 ( -5.415 0.000 -0.359) 5.427 3.543 ( -4.450 0.000 1.501) 4.696 3.622 ( -3.997 0.000 -4.019) 5.668 3.739 ( 8.095 0.000 1.105) 8.170 3.742 ( 3.385 0.000 0.259) 3.395 3.803 ( -0.836 0.000 1.160) 1.430 3.886 ( 4.031 0.000 -5.860) 7.113 3.983 ( 1.139 0.000 -2.167) 2.448 4.025 ( -2.107 0.000 -4.197) 4.696 4.131 ( 2.111 0.000 -0.327) 2.136 4.131 ( 0.160 0.000 0.701) 0.719 4.270 ( 9.017 0.000 2.812) 9.445 4.293 ( 2.009 0.000 0.003) 2.009 4.450 ( 10.061 0.000 3.167) 10.547 4.577 ( -2.428 0.000 -0.009) 2.428 4.605 ( -3.007 0.000 -0.016) 3.007 4.691 ( 17.965 0.000 -13.396) 22.410 5.022 ( -3.113 0.000 0.371) 3.135 5.034 ( 1.223 0.000 3.509) 3.716 5.062 ( -6.143 0.000 -2.781) 6.743 5.086 ( -2.547 0.000 -1.356) 2.885 5.557 ( -1.966 0.000 4.204) 4.641 5.583 ( -2.065 0.000 1.057) 2.320 5.672 ( -3.477 0.000 7.130) 7.932 5.727 ( -1.343 0.000 2.962) 3.252 5.730 ( -1.197 0.000 1.704) 2.083 5.807 ( -3.763 0.000 -2.522) 4.531 6.009 ( -16.555 0.000 3.842) 16.995 6.033 ( -20.258 0.000 1.003) 20.283 6.411 ( 5.435 0.000 -0.055) 5.436 6.426 ( 4.728 0.000 -1.690) 5.021 6.791 ( 2.350 0.000 -0.163) 2.356 6.801 ( 1.932 0.000 -0.991) 2.171 7.112 ( 3.195 0.000 -1.263) 3.436 7.114 ( 3.453 0.000 -1.310) 3.693 7.286 ( -3.922 0.000 -0.659) 3.977 7.298 ( -2.693 0.000 -1.653) 3.160 7.437 ( -0.194 0.000 1.597) 1.608 7.477 ( -2.221 0.000 -2.145) 3.088 7.677 ( -5.919 0.000 6.605) 8.869 7.800 ( -9.604 0.000 -4.879) 10.772 8.322 ( 1.960 0.000 1.947) 2.763 8.359 ( 0.629 0.000 -1.173) 1.331 8.955 ( 0.031 0.000 4.128) 4.128 8.987 ( -1.451 0.000 0.526) 1.544 9.502 ( -2.345 0.000 4.238) 4.844 9.572 ( -5.259 0.000 -1.833) 5.570 10.025 ( 2.669 0.000 0.226) 2.679 10.047 ( -0.230 0.000 -0.978) 1.005 10.170 ( -1.909 0.000 4.798) 5.164 10.294 ( -4.837 0.000 -6.257) 7.909 10.406 ( 2.334 0.000 3.184) 3.948 10.418 ( 1.867 0.000 1.209) 2.224 10.573 ( 0.427 0.000 -0.334) 0.543 10.599 ( -2.024 0.000 -2.092) 2.910 10.620 ( -0.970 0.000 0.255) 1.003 10.648 ( -3.584 0.000 -1.908) 4.060 12.368 ( -0.422 0.000 0.854) 0.952 12.382 ( -1.159 0.000 -0.644) 1.326 12.831 ( -0.714 0.000 1.895) 2.025 12.850 ( -0.280 0.000 0.318) 0.424 13.217 ( -1.865 0.000 -2.465) 3.091 13.258 ( -2.073 0.000 -6.502) 6.824 13.955 ( 5.997 0.000 2.893) 6.659 13.997 ( 4.371 0.000 -1.198) 4.532 14.351 ( 7.162 0.000 -0.945) 7.224 14.361 ( 6.617 0.000 -2.140) 6.955 14.771 ( 1.133 0.000 0.688) 1.326 14.784 ( 1.310 0.000 -0.466) 1.391 14.895 ( -0.073 0.000 1.238) 1.240 14.895 ( 0.345 0.000 1.055) 1.111 15.286 ( -2.673 0.000 0.415) 2.705 15.289 ( -3.428 0.000 0.288) 3.440 15.657 ( -2.966 0.000 3.594) 4.660 15.708 ( -5.879 0.000 -0.714) 5.922 16.118 ( -3.984 0.000 -2.037) 4.474 16.129 ( -0.069 0.000 -2.326) 2.327 16.239 ( -5.345 0.000 5.124) 7.405 16.379 ( -5.622 0.000 -7.561) 9.422 16.730 ( 7.098 0.000 2.529) 7.535 16.773 ( 8.619 0.000 -1.596) 8.765 17.134 ( -12.065 0.000 10.344) 15.893 17.351 ( -15.778 0.000 -9.897) 18.625 17.870 ( 17.335 0.000 3.586) 17.702 17.941 ( 13.910 0.000 -3.013) 14.232 18.420 ( -6.568 0.000 1.936) 6.848 18.463 ( -8.119 0.000 -2.006) 8.363 18.882 ( -0.355 0.000 0.305) 0.468 18.894 ( -0.684 0.000 -0.722) 0.994 19.120 ( 1.067 0.000 1.452) 1.802 19.150 ( -0.207 0.000 -1.411) 1.426 ======================= Grid point 94 (35/45) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.143 ( -7.126 0.000 7.480) 10.331 2.143 ( 7.126 0.000 7.480) 10.331 2.278 ( -5.351 0.000 -4.314) 6.874 2.278 ( 5.351 0.000 -4.314) 6.874 2.435 ( -1.968 0.000 5.357) 5.707 2.435 ( 1.968 0.000 5.357) 5.707 2.634 ( -0.883 0.000 4.262) 4.352 2.634 ( 0.883 0.000 4.262) 4.352 2.677 ( -9.740 0.000 5.012) 10.954 2.677 ( 9.740 0.000 5.012) 10.954 2.790 ( -0.825 0.000 -4.505) 4.580 2.790 ( 0.825 0.000 -4.505) 4.580 3.022 ( -0.218 0.000 -2.224) 2.235 3.022 ( 0.218 0.000 -2.224) 2.235 3.111 ( -2.819 0.000 -0.520) 2.867 3.111 ( 2.819 0.000 -0.520) 2.867 3.260 ( -1.496 0.000 -5.169) 5.381 3.260 ( 1.496 0.000 -5.169) 5.381 3.526 ( -1.912 0.000 -2.970) 3.532 3.526 ( 1.912 0.000 -2.970) 3.532 3.774 ( -0.062 0.000 -1.403) 1.404 3.774 ( 0.062 0.000 -1.403) 1.404 3.907 ( -2.064 0.000 -1.572) 2.595 3.907 ( 2.064 0.000 -1.572) 2.595 3.995 ( -0.019 0.000 -3.998) 3.998 3.995 ( 0.019 0.000 -3.998) 3.998 4.135 ( -0.007 0.000 0.180) 0.180 4.135 ( 0.007 0.000 0.180) 0.180 4.310 ( -0.004 0.000 0.006) 0.007 4.310 ( 0.004 0.000 0.006) 0.007 4.558 ( -0.218 0.000 1.410) 1.427 4.558 ( 0.218 0.000 1.410) 1.427 4.902 ( -16.326 0.000 4.282) 16.878 4.902 ( 16.326 0.000 4.282) 16.878 4.953 ( -1.558 0.000 0.100) 1.561 4.953 ( 1.558 0.000 0.100) 1.561 5.061 ( -0.488 0.000 -4.129) 4.158 5.061 ( 0.488 0.000 -4.129) 4.158 5.514 ( -0.815 0.000 2.270) 2.412 5.514 ( 0.815 0.000 2.270) 2.412 5.667 ( -6.720 0.000 2.371) 7.126 5.667 ( 6.720 0.000 2.371) 7.126 5.720 ( -0.014 0.000 1.988) 1.988 5.720 ( 0.014 0.000 1.988) 1.988 5.783 ( -1.026 0.000 -0.262) 1.059 5.783 ( 1.026 0.000 -0.262) 1.059 6.475 ( -0.016 0.000 0.425) 0.425 6.475 ( 0.016 0.000 0.425) 0.425 6.816 ( -0.037 0.000 -0.347) 0.349 6.816 ( 0.037 0.000 -0.347) 0.349 7.174 ( -0.033 0.000 -1.116) 1.116 7.174 ( 0.033 0.000 -1.116) 1.116 7.249 ( -0.388 0.000 -1.988) 2.025 7.249 ( 0.388 0.000 -1.988) 2.025 7.449 ( -0.094 0.000 0.071) 0.118 7.449 ( 0.094 0.000 0.071) 0.118 7.635 ( -2.277 0.000 -0.614) 2.359 7.635 ( 2.277 0.000 -0.614) 2.359 8.356 ( -0.197 0.000 0.847) 0.869 8.356 ( 0.197 0.000 0.847) 0.869 8.966 ( -0.030 0.000 3.679) 3.679 8.966 ( 0.030 0.000 3.679) 3.679 9.498 ( -0.272 0.000 1.185) 1.216 9.498 ( 0.272 0.000 1.185) 1.216 10.049 ( -0.044 0.000 0.874) 0.875 10.049 ( 0.044 0.000 0.874) 0.875 10.191 ( -2.663 0.000 -2.552) 3.689 10.191 ( 2.663 0.000 -2.552) 3.689 10.434 ( -0.087 0.000 2.382) 2.384 10.434 ( 0.087 0.000 2.382) 2.384 10.563 ( -0.001 0.000 -1.100) 1.100 10.563 ( 0.001 0.000 -1.100) 1.100 10.628 ( -0.002 0.000 -1.281) 1.281 10.628 ( 0.002 0.000 -1.281) 1.281 12.366 ( -0.049 0.000 0.208) 0.213 12.366 ( 0.049 0.000 0.208) 0.213 12.834 ( -0.053 0.000 0.324) 0.329 12.834 ( 0.053 0.000 0.324) 0.329 13.212 ( -0.112 0.000 -4.369) 4.370 13.212 ( 0.112 0.000 -4.369) 4.370 14.039 ( -0.087 0.000 0.971) 0.975 14.039 ( 0.087 0.000 0.971) 0.975 14.432 ( -0.019 0.000 -1.492) 1.492 14.432 ( 0.019 0.000 -1.492) 1.492 14.785 ( -0.017 0.000 0.032) 0.036 14.785 ( 0.017 0.000 0.032) 0.036 14.909 ( -0.001 0.000 1.419) 1.419 14.909 ( 0.001 0.000 1.419) 1.419 15.254 ( -0.001 0.000 -0.866) 0.866 15.254 ( 0.001 0.000 -0.866) 0.866 15.626 ( -0.055 0.000 2.927) 2.928 15.626 ( 0.055 0.000 2.927) 2.928 16.093 ( -1.531 0.000 2.454) 2.892 16.093 ( 1.531 0.000 2.454) 2.892 16.251 ( -2.465 0.000 -5.943) 6.434 16.251 ( 2.465 0.000 -5.943) 6.434 16.892 ( -6.628 0.000 4.133) 7.811 16.892 ( 6.628 0.000 4.133) 7.811 17.037 ( -6.646 0.000 -3.798) 7.655 17.037 ( 6.646 0.000 -3.798) 7.655 18.192 ( -1.844 0.000 -0.041) 1.845 18.192 ( 1.844 0.000 -0.041) 1.845 18.246 ( -0.013 0.000 0.602) 0.602 18.246 ( 0.013 0.000 0.602) 0.602 18.882 ( -0.019 0.000 -0.386) 0.387 18.882 ( 0.019 0.000 -0.386) 0.387 19.139 ( -0.125 0.000 -0.019) 0.127 19.139 ( 0.125 0.000 -0.019) 0.127 ======================= Grid point 99 (36/45) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( 0.000 10.807 23.974) 26.297 1.422 ( 0.000 37.925 10.537) 39.361 1.572 ( 0.000 33.382 -1.570) 33.418 1.804 ( 0.000 4.713 -15.771) 16.460 2.042 ( 0.000 2.778 5.298) 5.982 2.125 ( 0.000 1.452 -4.566) 4.791 2.172 ( 0.000 2.855 31.383) 31.513 2.355 ( 0.000 -4.638 22.573) 23.044 2.508 ( 0.000 1.633 1.932) 2.530 2.612 ( 0.000 2.569 -8.961) 9.322 2.800 ( 0.000 -4.529 -12.154) 12.970 2.835 ( 0.000 1.175 -3.838) 4.014 2.956 ( 0.000 -3.762 -10.362) 11.024 2.994 ( 0.000 5.902 -6.628) 8.875 3.150 ( 0.000 -1.418 -6.617) 6.768 3.226 ( 0.000 -4.234 4.779) 6.385 3.277 ( 0.000 -7.743 -12.679) 14.857 3.430 ( 0.000 -2.929 -16.307) 16.568 3.451 ( 0.000 0.394 14.192) 14.197 3.528 ( 0.000 3.600 5.544) 6.610 3.568 ( 0.000 -4.277 -3.331) 5.421 3.745 ( 0.000 -2.229 6.608) 6.974 3.795 ( 0.000 -6.377 -3.633) 7.340 3.826 ( 0.000 2.567 -0.294) 2.584 3.904 ( 0.000 4.252 -6.790) 8.012 3.925 ( 0.000 7.645 -1.134) 7.729 4.083 ( 0.000 -2.500 0.201) 2.508 4.170 ( 0.000 -2.328 -2.994) 3.793 4.456 ( 0.000 9.976 -0.562) 9.991 4.521 ( 0.000 1.782 -4.067) 4.441 4.647 ( 0.000 4.349 0.308) 4.360 4.706 ( 0.000 -14.124 -0.192) 14.125 4.854 ( 0.000 4.817 -0.301) 4.827 4.928 ( 0.000 -4.786 -4.751) 6.744 5.042 ( 0.000 1.533 2.021) 2.536 5.050 ( 0.000 0.222 1.929) 1.942 5.192 ( 0.000 3.983 3.202) 5.110 5.233 ( 0.000 2.015 -0.586) 2.098 5.646 ( 0.000 -1.601 7.514) 7.683 5.688 ( 0.000 3.735 9.163) 9.895 5.775 ( 0.000 -2.258 6.710) 7.080 5.797 ( 0.000 -2.736 -1.101) 2.949 5.902 ( 0.000 -1.704 -3.307) 3.720 5.971 ( 0.000 5.245 -7.115) 8.839 6.079 ( 0.000 -7.217 7.378) 10.321 6.156 ( 0.000 -9.914 -0.555) 9.930 6.199 ( 0.000 2.952 -3.156) 4.322 6.249 ( 0.000 -2.170 -4.992) 5.443 6.557 ( 0.000 -11.412 -0.202) 11.414 6.573 ( 0.000 -9.825 -1.191) 9.897 7.092 ( 0.000 2.828 -0.330) 2.847 7.093 ( 0.000 5.597 -0.668) 5.637 7.510 ( 0.000 -4.885 3.564) 6.047 7.566 ( 0.000 4.099 3.456) 5.361 7.567 ( 0.000 -2.885 -2.021) 3.523 7.655 ( 0.000 3.842 -4.723) 6.089 7.759 ( 0.000 -4.775 6.900) 8.392 7.809 ( 0.000 -4.807 0.821) 4.877 8.125 ( 0.000 -11.256 7.728) 13.654 8.308 ( 0.000 -15.209 -7.674) 17.035 9.183 ( 0.000 4.190 8.858) 9.799 9.332 ( 0.000 0.973 -4.686) 4.786 9.844 ( 0.000 3.119 1.109) 3.311 9.878 ( 0.000 1.470 -1.849) 2.362 10.024 ( 0.000 -1.281 3.492) 3.720 10.092 ( 0.000 -2.665 -2.291) 3.514 10.212 ( 0.000 7.003 4.837) 8.511 10.243 ( 0.000 2.613 1.575) 3.051 10.269 ( 0.000 2.606 5.042) 5.676 10.385 ( 0.000 0.441 -4.811) 4.831 10.721 ( 0.000 21.120 0.489) 21.125 10.758 ( 0.000 19.321 -3.419) 19.621 10.977 ( 0.000 -17.528 5.837) 18.475 11.091 ( 0.000 -13.668 -5.164) 14.611 12.243 ( 0.000 -15.295 1.163) 15.339 12.273 ( 0.000 -16.226 -1.572) 16.302 12.790 ( 0.000 6.529 0.085) 6.530 12.807 ( 0.000 5.010 -1.212) 5.154 13.358 ( 0.000 -5.271 4.931) 7.218 13.412 ( 0.000 -6.165 0.021) 6.165 13.554 ( 0.000 0.027 1.254) 1.254 13.593 ( 0.000 -1.277 -2.482) 2.791 13.881 ( 0.000 2.339 -0.155) 2.344 13.924 ( 0.000 1.961 -3.630) 4.126 14.778 ( 0.000 10.171 3.466) 10.745 14.879 ( 0.000 15.929 -6.735) 17.294 15.104 ( 0.000 6.639 2.824) 7.215 15.176 ( 0.000 4.698 -3.954) 6.141 15.373 ( 0.000 -3.745 4.984) 6.234 15.496 ( 0.000 -3.489 -6.520) 7.395 15.931 ( 0.000 6.517 -0.927) 6.583 15.936 ( 0.000 5.033 -1.015) 5.134 16.196 ( 0.000 0.171 2.575) 2.581 16.232 ( 0.000 -2.543 -0.531) 2.598 16.359 ( 0.000 0.679 1.082) 1.277 16.392 ( 0.000 0.135 -1.959) 1.963 16.606 ( 0.000 12.584 6.399) 14.118 16.749 ( 0.000 11.715 -7.104) 13.701 17.307 ( 0.000 -4.808 4.367) 6.495 17.376 ( 0.000 -4.879 -2.404) 5.440 17.758 ( 0.000 -13.945 12.710) 18.868 17.983 ( 0.000 -15.790 -8.348) 17.861 18.512 ( 0.000 14.237 -2.648) 14.481 18.531 ( 0.000 10.414 -3.258) 10.911 18.898 ( 0.000 0.060 -0.164) 0.175 18.901 ( 0.000 0.033 -0.412) 0.414 19.019 ( 0.000 -2.197 2.215) 3.120 19.071 ( 0.000 -2.122 -2.808) 3.520 ======================= Grid point 100 (37/45) ======================= q-point: ( 0.12 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 9.182 18.203 15.665) 25.711 1.535 ( 10.531 19.411 15.189) 26.803 1.692 ( 10.154 28.511 -1.234) 30.291 1.959 ( 12.788 5.449 -15.812) 21.053 2.001 ( 0.709 -3.193 -0.692) 3.343 2.191 ( 3.241 3.775 1.303) 5.143 2.387 ( 12.626 2.042 17.010) 21.282 2.465 ( 7.881 0.824 18.326) 19.965 2.531 ( 6.317 0.564 7.355) 9.712 2.617 ( 0.950 2.181 -6.751) 7.158 2.736 ( -2.824 -1.381 2.498) 4.015 2.834 ( -1.493 0.674 -2.997) 3.415 2.960 ( 1.363 -6.160 -6.584) 9.119 3.034 ( 3.765 0.459 -13.185) 13.720 3.125 ( -1.338 -0.110 -3.135) 3.410 3.193 ( 2.276 0.274 -7.471) 7.814 3.359 ( -5.761 3.774 5.984) 9.124 3.402 ( 2.118 -6.516 1.330) 6.980 3.499 ( 3.363 -3.543 2.029) 5.290 3.573 ( -0.063 -3.298 -2.032) 3.875 3.624 ( 9.723 -3.383 -12.745) 16.384 3.676 ( -3.680 -2.491 5.792) 7.301 3.779 ( -2.725 0.507 -4.981) 5.700 3.840 ( 0.673 0.636 -1.895) 2.109 3.919 ( 1.428 -1.584 -1.799) 2.790 3.947 ( -0.668 5.166 0.950) 5.295 4.011 ( -2.080 3.912 -2.550) 5.112 4.131 ( -2.909 -2.109 -7.515) 8.330 4.436 ( -1.735 10.742 -1.953) 11.056 4.458 ( -4.869 11.944 -2.325) 13.106 4.627 ( -2.136 -0.713 4.105) 4.682 4.646 ( -5.827 -10.794 2.587) 12.536 4.817 ( -2.731 -0.088 -4.850) 5.567 4.890 ( -6.497 2.457 -0.422) 6.959 4.965 ( -5.404 -1.938 -0.905) 5.812 5.037 ( 0.833 -3.577 -0.113) 3.674 5.191 ( -0.750 4.376 3.375) 5.578 5.233 ( -0.165 2.055 -0.104) 2.064 5.618 ( -3.188 -3.014 5.586) 7.103 5.678 ( -2.123 -1.782 6.185) 6.778 5.740 ( -3.730 2.871 7.848) 9.151 5.798 ( 0.505 -1.911 -0.001) 1.976 5.834 ( -0.997 -1.191 2.376) 2.838 5.990 ( 0.745 6.314 -5.409) 8.347 6.069 ( 0.597 -1.577 -3.301) 3.707 6.152 ( 4.743 2.787 -0.680) 5.543 6.272 ( 4.764 -7.851 1.534) 9.311 6.387 ( 3.561 -9.784 -2.312) 10.666 6.547 ( 0.429 -12.082 -0.868) 12.121 6.611 ( 1.613 -8.726 -0.741) 8.905 7.075 ( -1.164 2.859 -0.686) 3.162 7.106 ( 0.744 4.138 -0.215) 4.210 7.475 ( -3.371 -4.300 2.759) 6.121 7.492 ( -3.429 0.643 1.502) 3.798 7.573 ( -2.694 1.738 -0.044) 3.206 7.602 ( -3.477 3.659 -2.405) 5.592 7.791 ( 1.461 -4.530 8.968) 10.152 7.868 ( 4.395 -4.372 0.236) 6.204 8.138 ( 1.386 -11.366 2.094) 11.640 8.264 ( -3.877 -14.163 -6.144) 15.917 9.093 ( -7.114 3.462 4.911) 9.312 9.259 ( -5.660 2.941 -2.273) 6.771 9.786 ( -7.055 1.206 1.430) 7.299 9.880 ( -1.450 3.359 0.841) 3.754 9.955 ( -4.120 -1.468 2.943) 5.272 10.043 ( -0.626 -0.681 -3.708) 3.822 10.263 ( 3.522 1.517 2.029) 4.339 10.274 ( 0.520 1.669 5.469) 5.742 10.311 ( 3.908 4.864 2.602) 6.760 10.392 ( 0.454 0.083 -4.612) 4.635 10.691 ( -1.668 18.889 -1.227) 19.002 10.764 ( -0.027 20.156 -1.348) 20.201 10.857 ( -9.327 -12.786 3.743) 16.263 10.970 ( -9.404 -9.975 -3.577) 14.168 12.214 ( -1.463 -17.232 0.307) 17.297 12.284 ( -0.305 -16.156 -0.504) 16.167 12.782 ( 0.462 4.313 0.307) 4.348 12.885 ( 5.054 4.841 -1.435) 7.144 13.271 ( -3.251 2.257 7.064) 8.097 13.403 ( -2.527 1.616 -5.000) 5.831 13.666 ( 8.433 -9.474 1.837) 12.816 13.721 ( 7.324 -6.320 -3.144) 10.172 13.961 ( 7.103 3.035 0.041) 7.725 13.985 ( 6.828 3.277 -2.288) 7.912 14.749 ( -2.419 6.698 2.780) 7.644 14.841 ( -2.998 12.462 -4.994) 13.756 15.059 ( -3.521 6.398 1.137) 7.391 15.118 ( -4.229 5.016 -1.571) 6.747 15.353 ( -2.032 -4.024 3.468) 5.687 15.457 ( -3.247 -3.773 -3.334) 5.991 15.852 ( -5.662 5.038 1.329) 7.694 15.958 ( 0.462 4.490 -2.007) 4.940 16.165 ( 0.523 1.257 0.784) 1.571 16.247 ( -1.122 -0.034 -0.595) 1.270 16.452 ( 2.910 1.986 1.760) 3.938 16.504 ( 5.317 2.026 -2.411) 6.180 16.572 ( 1.155 8.479 2.337) 8.870 16.773 ( 1.542 13.543 -2.726) 13.900 17.255 ( -0.917 -6.641 2.312) 7.091 17.372 ( 0.764 -2.652 -1.254) 3.032 17.642 ( -11.070 -11.666 6.962) 17.524 17.973 ( 0.717 -19.546 -3.581) 19.884 18.290 ( -10.355 9.807 -3.134) 14.602 18.704 ( 3.850 7.198 -2.535) 8.547 18.905 ( 0.894 0.274 -0.130) 0.945 18.939 ( 2.452 3.367 -0.324) 4.178 19.015 ( 1.020 -3.364 0.980) 3.650 19.121 ( 3.039 0.105 -1.359) 3.330 ======================= Grid point 101 (38/45) ======================= q-point: ( 0.25 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( 15.339 16.273 8.882) 24.062 1.827 ( 15.697 5.713 17.270) 24.027 1.941 ( 12.225 17.738 -3.329) 21.798 2.086 ( 7.080 -2.161 -1.305) 7.516 2.255 ( 3.808 2.596 1.237) 4.772 2.282 ( 14.451 2.890 -10.805) 18.274 2.459 ( 1.740 1.626 5.559) 6.048 2.555 ( 0.449 1.454 -1.696) 2.279 2.610 ( -0.155 0.822 -6.197) 6.253 2.721 ( -2.545 4.562 1.526) 5.442 2.812 ( 13.996 2.625 10.148) 17.486 2.911 ( 2.974 -4.444 -2.444) 5.879 3.065 ( 5.943 -8.841 -1.525) 10.761 3.084 ( -2.635 1.084 3.559) 4.559 3.119 ( -1.937 6.843 4.716) 8.533 3.177 ( 2.991 -1.191 -3.331) 4.632 3.269 ( -1.371 -2.065 -1.571) 2.934 3.455 ( 4.517 -1.497 3.126) 5.694 3.533 ( -1.166 -3.003 1.985) 3.784 3.556 ( -1.435 -3.429 -2.761) 4.631 3.644 ( 0.785 0.430 3.438) 3.553 3.700 ( -1.827 -5.218 -1.010) 5.620 3.750 ( -2.745 -3.532 -5.945) 7.440 3.866 ( 1.407 0.916 -0.957) 1.932 3.908 ( 4.050 -1.741 -3.219) 5.459 3.988 ( 3.364 -0.033 -6.000) 6.878 4.061 ( 5.591 7.574 -2.330) 9.698 4.151 ( 4.078 4.402 -7.570) 9.659 4.347 ( -2.890 11.139 -4.185) 12.246 4.395 ( -2.827 11.692 -0.644) 12.046 4.476 ( -8.248 -0.547 -2.474) 8.629 4.564 ( -2.480 0.201 1.943) 3.157 4.709 ( -5.061 3.572 -2.448) 6.660 4.766 ( -4.173 3.879 0.529) 5.722 4.930 ( 0.542 -5.709 1.660) 5.970 5.011 ( -1.615 -6.417 -2.671) 7.136 5.157 ( -2.769 3.762 2.859) 5.477 5.205 ( -3.213 1.265 -0.343) 3.470 5.561 ( -1.301 -2.561 2.949) 4.116 5.618 ( -2.417 0.020 2.170) 3.249 5.680 ( -1.292 -1.415 2.476) 3.131 5.797 ( -3.768 2.266 4.846) 6.543 5.828 ( 0.781 1.604 5.262) 5.557 5.956 ( -4.299 6.174 0.010) 7.523 6.113 ( -0.764 -7.248 -0.906) 7.345 6.242 ( -3.269 -4.828 3.186) 6.644 6.334 ( 2.670 -1.133 -1.169) 3.127 6.394 ( 2.993 -1.117 -4.225) 5.297 6.573 ( 1.828 -13.938 -0.970) 14.090 6.620 ( 0.021 -11.269 -0.550) 11.283 7.049 ( -0.900 0.822 -1.125) 1.659 7.125 ( 1.069 3.035 -0.413) 3.244 7.379 ( -4.192 -0.660 0.619) 4.289 7.432 ( -6.430 2.616 -0.259) 6.947 7.469 ( -1.759 -0.424 3.006) 3.508 7.551 ( -2.490 2.988 -1.692) 4.242 7.771 ( -3.454 -2.447 9.037) 9.979 7.918 ( -1.904 -3.240 -2.119) 4.314 8.162 ( -0.521 -11.126 -1.357) 11.220 8.200 ( 0.534 -13.247 -2.239) 13.446 8.949 ( -5.416 1.889 1.162) 5.853 9.159 ( -2.804 4.528 -0.594) 5.358 9.585 ( -9.812 -0.221 3.876) 10.552 9.751 ( -8.076 1.724 -0.412) 8.268 9.964 ( 2.811 -0.320 2.326) 3.662 10.058 ( 1.019 -0.820 -4.519) 4.704 10.258 ( -1.888 2.312 4.474) 5.379 10.344 ( 3.296 0.616 2.519) 4.194 10.381 ( 1.360 1.074 -0.669) 1.858 10.391 ( 0.373 2.248 -1.494) 2.725 10.647 ( -5.673 -0.225 0.912) 5.751 10.681 ( -3.241 6.812 -2.417) 7.921 10.757 ( -1.829 12.362 1.024) 12.539 10.795 ( -4.210 5.088 -2.071) 6.921 12.189 ( -0.966 -18.183 0.159) 18.209 12.259 ( -1.739 -16.664 -0.277) 16.757 12.785 ( -0.470 0.941 0.297) 1.093 12.974 ( 2.684 4.371 -0.067) 5.130 13.169 ( -5.567 -0.096 0.201) 5.572 13.414 ( 0.001 5.899 -3.594) 6.908 13.750 ( 6.278 -4.711 1.034) 7.917 13.948 ( 9.743 -1.399 -1.682) 9.986 14.139 ( 10.366 0.339 0.273) 10.375 14.182 ( 9.067 1.110 -1.364) 9.236 14.695 ( -2.317 -0.505 1.705) 2.921 14.777 ( -2.764 6.028 -2.029) 6.935 14.993 ( -2.114 6.904 0.106) 7.221 15.056 ( -0.587 4.638 0.319) 4.686 15.291 ( -3.378 -3.796 0.170) 5.085 15.378 ( -4.075 -2.620 2.044) 5.258 15.722 ( -6.586 2.729 0.303) 7.135 15.919 ( -4.257 4.126 -2.033) 6.268 16.155 ( -2.464 1.511 1.491) 3.253 16.205 ( -2.803 1.613 -2.242) 3.935 16.348 ( -8.994 -1.359 0.614) 9.116 16.536 ( -1.306 4.883 -1.534) 5.282 16.695 ( 6.965 9.409 -0.588) 11.721 16.809 ( 1.743 13.745 0.157) 13.856 17.250 ( -6.538 -8.691 4.304) 11.696 17.461 ( 8.564 -7.282 4.698) 12.184 17.545 ( 9.362 -6.237 -3.767) 11.863 17.888 ( -10.658 2.811 -4.369) 11.857 18.159 ( -1.193 -13.148 -0.107) 13.203 18.669 ( -5.998 -1.843 -1.191) 6.387 18.917 ( 0.011 1.500 -0.139) 1.506 18.985 ( 1.402 7.717 -0.329) 7.851 19.051 ( 1.765 -2.821 0.707) 3.402 19.168 ( 1.244 1.224 -0.727) 1.891 ======================= Grid point 102 (39/45) ======================= q-point: ( 0.38 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( 12.446 10.986 9.540) 19.146 2.143 ( 12.134 2.915 7.524) 14.572 2.196 ( 12.491 4.784 -4.075) 13.982 2.257 ( 5.401 1.529 2.974) 6.352 2.299 ( 4.820 3.445 2.735) 6.526 2.466 ( 0.887 6.175 0.576) 6.265 2.542 ( 2.989 -2.967 -0.422) 4.232 2.600 ( 1.888 0.099 -3.063) 3.599 2.650 ( 5.459 2.708 -1.287) 6.228 2.698 ( 2.356 2.440 -1.122) 3.573 2.872 ( -5.167 -2.564 2.119) 6.145 2.906 ( -8.729 1.233 5.601) 10.444 3.022 ( -3.870 -0.733 1.282) 4.142 3.059 ( 3.225 3.081 -3.168) 5.471 3.105 ( -1.044 -0.736 -5.576) 5.720 3.182 ( 3.843 -0.955 -0.382) 3.979 3.283 ( -4.857 -1.903 -2.414) 5.748 3.459 ( -3.915 6.249 0.918) 7.431 3.499 ( -2.670 -2.535 -3.268) 4.923 3.548 ( -1.796 -5.737 0.117) 6.013 3.642 ( 0.443 -5.202 -3.473) 6.271 3.719 ( 5.324 -2.433 -0.742) 5.901 3.777 ( 4.916 0.544 0.736) 5.000 3.898 ( -2.266 -0.594 -2.067) 3.124 3.965 ( -1.312 -1.389 -2.835) 3.419 4.044 ( 2.925 2.076 -6.189) 7.153 4.192 ( 0.507 4.208 2.537) 4.939 4.212 ( 3.644 6.067 -0.476) 7.093 4.305 ( -6.861 4.816 -1.543) 8.524 4.375 ( 13.237 6.796 5.387) 15.825 4.526 ( 8.805 7.775 -0.028) 11.746 4.604 ( 5.288 0.224 -3.230) 6.201 4.657 ( 2.262 6.524 -1.769) 7.128 4.780 ( 7.527 8.214 -4.208) 11.909 4.933 ( 0.214 -4.636 1.372) 4.839 4.999 ( -1.599 -3.914 -2.768) 5.054 5.077 ( -4.834 1.230 0.269) 4.995 5.116 ( -2.392 0.614 0.994) 2.662 5.529 ( -4.332 -3.124 4.244) 6.822 5.578 ( -2.134 -1.130 0.285) 2.432 5.660 ( -1.196 -1.801 2.556) 3.348 5.691 ( -4.731 0.604 3.013) 5.641 5.806 ( -5.745 0.674 2.249) 6.207 5.834 ( -2.898 5.064 2.536) 6.362 5.924 ( -14.287 -7.026 4.305) 16.493 5.990 ( -14.782 -3.478 0.022) 15.186 6.424 ( 4.964 4.502 -1.786) 6.936 6.542 ( 6.335 6.865 -0.376) 9.349 6.620 ( 1.954 -16.703 -0.443) 16.823 6.638 ( 1.606 -14.154 -1.649) 14.340 7.057 ( 2.068 -1.525 -2.239) 3.409 7.165 ( 3.233 1.054 -1.232) 3.617 7.277 ( -6.937 -0.472 0.023) 6.953 7.315 ( -2.297 0.549 -0.906) 2.529 7.476 ( 1.698 2.343 1.442) 3.233 7.507 ( -0.957 3.263 -1.484) 3.710 7.662 ( -6.168 -0.508 6.359) 8.874 7.783 ( -8.683 -1.839 -4.183) 9.812 8.170 ( 0.843 -12.300 0.788) 12.354 8.232 ( 1.483 -11.645 -0.247) 11.742 8.877 ( -1.721 0.086 1.122) 2.056 9.146 ( 1.057 6.897 1.960) 7.248 9.415 ( -5.961 -4.761 2.762) 8.113 9.606 ( -4.949 0.651 1.448) 5.198 10.032 ( 3.157 -0.464 -1.133) 3.386 10.082 ( 1.624 0.064 -2.096) 2.653 10.201 ( -3.114 3.841 3.282) 5.934 10.308 ( -5.071 0.066 -4.591) 6.841 10.410 ( 2.159 0.724 2.740) 3.563 10.435 ( 1.617 1.789 1.964) 3.110 10.552 ( -2.152 -2.169 0.279) 3.069 10.607 ( -3.650 -1.028 -1.046) 3.934 10.734 ( 0.522 13.751 -0.975) 13.795 10.787 ( 0.577 16.713 -1.029) 16.755 12.175 ( -0.327 -18.201 -0.077) 18.204 12.223 ( -1.434 -16.882 -0.084) 16.943 12.771 ( -0.578 -0.567 -0.506) 0.954 12.994 ( -0.407 6.731 0.981) 6.814 13.071 ( -3.207 -5.406 -3.501) 7.195 13.361 ( -3.447 2.615 -3.221) 5.394 13.936 ( 8.838 3.527 0.798) 9.549 14.122 ( 6.451 5.411 0.412) 8.430 14.323 ( 5.380 -1.336 -0.255) 5.550 14.349 ( 6.835 -2.140 -1.637) 7.347 14.661 ( -0.855 -5.473 0.956) 5.621 14.729 ( -1.834 2.633 -0.151) 3.212 14.982 ( 1.033 7.267 1.798) 7.557 15.112 ( 5.800 5.936 -1.059) 8.366 15.232 ( -1.930 -2.022 -1.062) 2.990 15.286 ( -4.131 -2.857 3.650) 6.209 15.558 ( -9.341 -0.959 -1.833) 9.567 15.818 ( -4.112 4.719 1.491) 6.434 16.098 ( -3.206 -0.207 -1.686) 3.628 16.129 ( -2.238 -0.675 -0.908) 2.507 16.167 ( -6.379 -4.753 2.248) 8.266 16.421 ( -8.885 -0.381 -5.036) 10.220 16.854 ( 4.918 12.531 2.315) 13.659 16.901 ( 10.251 12.452 -1.516) 16.200 17.091 ( -5.889 2.248 3.596) 7.258 17.560 ( -12.946 14.171 -3.334) 19.482 17.778 ( 15.650 -8.886 2.819) 18.216 17.834 ( 11.826 -10.326 -2.352) 15.875 18.135 ( -2.538 -18.605 0.404) 18.782 18.480 ( -11.453 -5.307 -0.125) 12.624 18.905 ( -0.937 2.707 -0.653) 2.938 18.998 ( 0.101 7.580 0.030) 7.581 19.080 ( 0.911 -2.646 0.092) 2.800 19.177 ( -0.103 1.201 -0.116) 1.211 ======================= Grid point 103 (40/45) ======================= q-point: (-0.50 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.168 ( -0.000 4.839 7.150) 8.633 2.235 ( 0.000 6.110 4.584) 7.638 2.325 ( 0.000 4.088 -1.688) 4.423 2.342 ( -0.000 5.207 -0.472) 5.229 2.445 ( 0.000 0.860 5.009) 5.082 2.465 ( -0.000 2.297 2.509) 3.402 2.608 ( 0.000 -0.935 -1.899) 2.116 2.650 ( 0.000 -1.331 2.519) 2.849 2.658 ( -0.000 -1.719 6.901) 7.112 2.673 ( 0.000 3.500 -2.277) 4.175 2.749 ( 0.000 2.656 3.565) 4.446 2.824 ( 0.000 -3.565 -0.590) 3.614 3.004 ( 0.000 0.518 -4.790) 4.818 3.057 ( 0.000 -2.828 -3.797) 4.735 3.161 ( -0.000 7.155 -2.394) 7.545 3.164 ( 0.000 -3.960 -3.436) 5.243 3.245 ( 0.000 -4.580 -1.679) 4.878 3.385 ( 0.000 16.831 0.013) 16.831 3.462 ( 0.000 -3.915 -5.409) 6.677 3.512 ( -0.000 -2.666 2.661) 3.767 3.674 ( 0.000 -3.081 -5.711) 6.489 3.766 ( 0.000 -0.473 1.311) 1.394 3.837 ( 0.000 -2.477 -3.235) 4.074 3.869 ( 0.000 -4.773 -2.531) 5.402 4.031 ( 0.000 -2.069 0.017) 2.069 4.043 ( -0.000 6.334 -1.927) 6.621 4.105 ( 0.000 4.018 -5.061) 6.462 4.210 ( 0.000 0.075 -1.716) 1.718 4.273 ( 0.000 6.936 -0.491) 6.953 4.535 ( 0.000 12.747 1.571) 12.843 4.619 ( 0.000 6.695 1.193) 6.800 4.714 ( 0.000 11.581 1.865) 11.731 4.865 ( -0.000 -2.582 4.276) 4.995 4.881 ( 0.000 -2.695 -1.126) 2.921 4.930 ( 0.000 0.910 5.917) 5.987 4.953 ( 0.000 -2.260 -0.265) 2.276 5.029 ( 0.000 1.483 -5.181) 5.389 5.135 ( 0.000 1.663 0.673) 1.794 5.385 ( 0.000 -9.375 -1.785) 9.543 5.510 ( 0.000 -4.570 1.447) 4.793 5.603 ( 0.000 -3.763 1.579) 4.081 5.657 ( -0.000 -0.640 1.330) 1.476 5.715 ( 0.000 2.295 5.420) 5.885 5.718 ( -0.000 -2.941 3.461) 4.542 5.826 ( -0.000 1.772 -2.734) 3.258 5.827 ( 0.000 5.795 2.086) 6.159 6.484 ( 0.000 5.435 -0.770) 5.490 6.610 ( 0.000 -2.173 2.294) 3.160 6.643 ( 0.000 -17.170 -0.929) 17.195 6.655 ( -0.000 -3.277 -1.793) 3.735 7.129 ( -0.000 0.713 -2.143) 2.259 7.156 ( 0.000 -7.066 -1.205) 7.168 7.243 ( 0.000 -2.822 -2.281) 3.629 7.266 ( 0.000 3.584 -0.814) 3.675 7.495 ( 0.000 7.035 -2.187) 7.367 7.549 ( 0.000 3.952 5.324) 6.630 7.556 ( -0.000 -5.282 0.939) 5.365 7.652 ( 0.000 0.619 -3.432) 3.487 8.179 ( 0.000 -13.485 0.270) 13.488 8.250 ( 0.000 -10.798 0.938) 10.838 8.861 ( 0.000 -0.632 1.750) 1.860 9.167 ( 0.000 10.766 4.675) 11.738 9.347 ( 0.000 -9.805 0.769) 9.835 9.553 ( 0.000 0.051 2.489) 2.490 10.068 ( 0.000 -0.069 -1.037) 1.039 10.133 ( 0.000 -3.574 -2.647) 4.448 10.151 ( 0.000 7.282 1.057) 7.359 10.224 ( -0.000 1.536 -2.667) 3.078 10.435 ( 0.000 0.820 2.125) 2.277 10.452 ( 0.000 1.248 2.445) 2.745 10.535 ( 0.000 -0.484 -0.440) 0.654 10.565 ( 0.000 -2.467 -0.220) 2.477 10.743 ( 0.000 14.433 -1.572) 14.519 10.794 ( 0.000 16.294 -0.851) 16.316 12.172 ( 0.000 -18.137 -0.295) 18.140 12.206 ( 0.000 -16.952 0.132) 16.952 12.765 ( 0.000 -0.949 -1.183) 1.517 12.983 ( 0.000 8.916 1.109) 8.984 13.039 ( 0.000 -8.596 -4.774) 9.833 13.319 ( 0.000 1.865 -2.421) 3.056 14.040 ( 0.000 6.800 0.366) 6.810 14.194 ( 0.000 6.848 1.351) 6.980 14.380 ( 0.000 -3.037 -0.684) 3.113 14.425 ( 0.000 -2.794 -1.501) 3.171 14.654 ( 0.000 -7.334 0.072) 7.335 14.705 ( 0.000 2.677 0.935) 2.835 15.005 ( 0.000 9.084 1.885) 9.278 15.199 ( -0.000 5.326 5.511) 7.664 15.207 ( 0.000 -1.838 -2.157) 2.834 15.301 ( 0.000 9.354 -3.918) 10.142 15.368 ( -0.000 -14.527 -0.328) 14.531 15.772 ( 0.000 4.254 2.938) 5.170 16.054 ( 0.000 -2.779 0.863) 2.910 16.074 ( 0.000 -2.003 2.234) 3.000 16.168 ( 0.000 -2.498 -5.086) 5.667 16.271 ( 0.000 -4.757 -3.361) 5.825 16.927 ( 0.000 9.137 3.359) 9.734 17.008 ( 0.000 10.505 1.463) 10.606 17.095 ( 0.000 12.453 -4.677) 13.303 17.336 ( 0.000 18.052 -0.091) 18.052 18.024 ( -0.000 -15.830 0.214) 15.831 18.030 ( 0.000 -13.954 0.168) 13.955 18.075 ( 0.000 -11.695 -0.550) 11.708 18.261 ( 0.000 -4.654 1.473) 4.881 18.892 ( 0.000 3.184 -1.039) 3.349 18.998 ( 0.000 7.123 0.170) 7.125 19.089 ( 0.000 -2.674 -0.436) 2.709 19.175 ( 0.000 1.090 0.338) 1.141 ======================= Grid point 108 (41/45) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( 0.000 12.774 15.876) 20.377 1.744 ( 0.000 -2.467 5.890) 6.385 2.068 ( 0.000 6.919 -0.532) 6.939 2.070 ( 0.000 13.216 -0.512) 13.226 2.107 ( 0.000 -0.338 14.555) 14.559 2.207 ( 0.000 9.645 7.553) 12.251 2.263 ( 0.000 -0.931 17.285) 17.310 2.308 ( 0.000 15.163 5.551) 16.147 2.505 ( 0.000 -2.363 5.240) 5.748 2.622 ( 0.000 -6.059 -6.374) 8.795 2.728 ( 0.000 1.050 -16.985) 17.017 2.816 ( 0.000 -5.899 -17.313) 18.290 2.951 ( 0.000 7.819 5.052) 9.309 3.085 ( 0.000 -0.510 -2.628) 2.677 3.150 ( 0.000 -1.186 -5.604) 5.728 3.156 ( 0.000 -3.021 -5.404) 6.191 3.213 ( 0.000 6.498 -6.799) 9.405 3.352 ( 0.000 -3.931 -19.776) 20.163 3.472 ( 0.000 0.822 3.876) 3.962 3.498 ( 0.000 -4.702 -0.443) 4.723 3.579 ( 0.000 0.497 5.953) 5.973 3.615 ( 0.000 -6.745 1.103) 6.834 3.697 ( 0.000 -0.538 5.825) 5.850 3.773 ( 0.000 -6.110 7.943) 10.022 4.032 ( 0.000 5.963 -7.293) 9.421 4.057 ( 0.000 5.045 2.143) 5.481 4.089 ( 0.000 2.095 -4.926) 5.353 4.119 ( 0.000 -2.615 -11.474) 11.768 4.428 ( 0.000 -7.484 3.226) 8.150 4.430 ( 0.000 -9.049 5.473) 10.575 4.655 ( 0.000 5.839 -4.481) 7.361 4.706 ( 0.000 -0.182 -7.895) 7.897 5.034 ( 0.000 5.416 3.679) 6.547 5.056 ( 0.000 0.786 2.536) 2.655 5.119 ( 0.000 21.459 0.818) 21.474 5.140 ( 0.000 17.179 -1.146) 17.217 5.236 ( 0.000 1.040 1.766) 2.049 5.252 ( 0.000 0.307 -0.024) 0.308 5.545 ( 0.000 -13.573 5.629) 14.695 5.615 ( 0.000 -21.343 -0.499) 21.349 5.729 ( 0.000 -0.087 7.423) 7.423 5.760 ( 0.000 -2.678 7.170) 7.654 5.815 ( 0.000 4.699 5.322) 7.099 5.929 ( 0.000 -6.337 5.208) 8.203 5.982 ( 0.000 -4.464 -0.544) 4.497 6.019 ( 0.000 -5.079 -11.199) 12.297 6.158 ( 0.000 -2.276 0.293) 2.294 6.209 ( 0.000 -4.943 -4.670) 6.800 6.436 ( 0.000 1.310 -1.183) 1.765 6.449 ( 0.000 -0.186 -1.939) 1.947 7.183 ( 0.000 5.804 1.591) 6.018 7.225 ( 0.000 5.212 -2.555) 5.805 7.397 ( 0.000 -3.894 3.986) 5.573 7.465 ( 0.000 -6.996 -2.484) 7.424 7.675 ( 0.000 5.028 2.771) 5.741 7.677 ( 0.000 -0.839 5.020) 5.090 7.725 ( 0.000 -2.511 1.746) 3.058 7.751 ( 0.000 2.278 -2.609) 3.463 7.943 ( 0.000 -4.781 4.148) 6.329 8.029 ( 0.000 -11.451 -3.155) 11.877 9.258 ( 0.000 3.348 5.378) 6.334 9.314 ( 0.000 -2.342 0.284) 2.359 9.899 ( 0.000 1.792 -0.424) 1.841 9.905 ( 0.000 0.898 -0.756) 1.173 10.011 ( 0.000 0.290 2.565) 2.581 10.040 ( 0.000 -2.432 -0.020) 2.432 10.268 ( 0.000 0.964 0.283) 1.004 10.286 ( 0.000 -0.262 -1.070) 1.101 10.390 ( 0.000 9.027 5.935) 10.803 10.478 ( 0.000 7.917 -0.776) 7.955 10.674 ( 0.000 -10.688 4.524) 11.606 10.799 ( 0.000 -14.915 -5.851) 16.021 11.239 ( 0.000 30.072 -0.297) 30.073 11.249 ( 0.000 29.000 -1.458) 29.037 11.814 ( 0.000 -27.275 -0.132) 27.275 11.824 ( 0.000 -28.301 -0.868) 28.315 12.890 ( 0.000 3.174 0.019) 3.174 12.892 ( 0.000 2.855 -0.086) 2.856 13.287 ( 0.000 -1.408 2.899) 3.223 13.311 ( 0.000 -3.691 0.436) 3.717 13.547 ( 0.000 -0.128 1.333) 1.339 13.560 ( 0.000 -1.502 -0.231) 1.520 13.936 ( 0.000 2.443 -1.275) 2.756 13.957 ( 0.000 0.450 -3.001) 3.034 14.992 ( 0.000 10.396 4.848) 11.471 15.092 ( 0.000 3.472 -3.970) 5.274 15.212 ( 0.000 3.535 1.446) 3.820 15.251 ( 0.000 0.035 0.779) 0.780 15.306 ( 0.000 1.058 -0.754) 1.299 15.403 ( 0.000 -5.773 -6.301) 8.546 16.041 ( 0.000 4.129 -1.018) 4.253 16.047 ( 0.000 3.716 -1.787) 4.123 16.209 ( 0.000 0.687 -0.155) 0.705 16.212 ( 0.000 -0.035 -0.299) 0.301 16.372 ( 0.000 0.757 0.724) 1.048 16.388 ( 0.000 -0.697 -0.730) 1.009 16.879 ( 0.000 14.637 7.178) 16.303 17.008 ( 0.000 12.698 -4.656) 13.525 17.155 ( 0.000 -10.442 5.690) 11.892 17.243 ( 0.000 -8.861 -2.683) 9.258 17.585 ( 0.000 -1.967 5.443) 5.787 17.697 ( 0.000 -12.211 -4.745) 13.100 18.690 ( 0.000 5.576 -2.447) 6.089 18.710 ( 0.000 4.778 -5.082) 6.975 18.903 ( 0.000 0.225 -0.465) 0.517 18.903 ( 0.000 0.453 -0.665) 0.804 18.979 ( 0.000 -0.802 0.723) 1.080 19.015 ( 0.000 -3.349 -2.963) 4.471 ======================= Grid point 109 (42/45) ======================= q-point: ( 0.12 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( 8.290 10.838 16.456) 21.377 1.822 ( 6.796 -2.991 8.339) 11.166 2.035 ( -1.800 9.738 -7.090) 12.179 2.139 ( 4.639 5.959 -4.225) 8.653 2.145 ( 5.263 13.960 0.487) 14.927 2.227 ( 3.589 6.544 8.539) 11.342 2.374 ( 5.712 -5.954 14.937) 17.064 2.427 ( 9.734 -5.048 15.115) 18.673 2.576 ( 6.848 4.827 1.986) 8.610 2.650 ( 1.886 -0.326 -1.988) 2.759 2.732 ( 0.941 1.982 -4.463) 4.973 2.821 ( -0.693 -5.926 -7.341) 9.460 2.902 ( -0.457 3.792 -7.957) 8.827 2.991 ( -0.490 -4.542 -11.276) 12.166 3.183 ( 1.175 6.429 -4.225) 7.782 3.232 ( 3.440 4.835 -1.590) 6.143 3.326 ( 2.604 -1.048 -3.142) 4.213 3.403 ( -0.780 -3.793 -5.073) 6.382 3.461 ( 1.813 -0.456 3.470) 3.941 3.497 ( 0.851 -2.734 -0.449) 2.899 3.573 ( 2.083 -0.575 -4.590) 5.073 3.625 ( 0.308 -4.332 2.133) 4.838 3.711 ( 1.508 -0.615 4.749) 5.021 3.782 ( 1.413 -5.421 6.217) 8.369 3.950 ( -3.857 3.204 -9.194) 10.472 3.993 ( -4.206 -0.738 -4.511) 6.212 4.127 ( 2.142 5.306 -1.687) 5.966 4.154 ( 2.644 2.997 -6.250) 7.419 4.417 ( -0.642 -6.035 1.894) 6.357 4.475 ( 2.382 -8.584 1.605) 9.052 4.660 ( -0.141 7.726 -3.580) 8.516 4.719 ( 0.158 2.398 -4.971) 5.521 4.879 ( -7.626 3.633 0.360) 8.455 4.908 ( -10.011 -0.806 0.635) 10.064 5.019 ( -7.804 15.063 -0.315) 16.967 5.185 ( -2.783 14.530 0.737) 14.813 5.243 ( 0.149 2.857 2.155) 3.582 5.263 ( 0.581 3.760 1.526) 4.099 5.478 ( -2.525 -13.069 2.971) 13.638 5.607 ( -1.737 -12.863 3.425) 13.424 5.727 ( -1.759 -2.092 3.674) 4.579 5.757 ( -0.279 -2.275 6.457) 6.852 5.850 ( 1.828 0.353 4.896) 5.238 5.934 ( 3.401 -3.051 2.890) 5.406 6.057 ( 1.499 -10.490 4.059) 11.347 6.065 ( 4.652 -3.881 -8.304) 10.280 6.169 ( 1.607 -0.613 -0.007) 1.720 6.218 ( 1.803 -2.129 -5.230) 5.928 6.450 ( 0.669 0.470 -3.041) 3.149 6.465 ( 0.655 -2.840 -0.286) 2.928 7.161 ( -2.141 5.334 1.006) 5.835 7.206 ( -1.568 3.418 -1.625) 4.097 7.388 ( -0.877 -2.548 3.157) 4.151 7.441 ( -1.757 -5.079 -1.606) 5.609 7.642 ( -3.182 3.157 3.726) 5.828 7.664 ( -3.302 0.965 1.519) 3.761 7.738 ( 3.026 1.751 4.079) 5.372 7.816 ( 4.569 -1.320 -0.726) 4.811 7.937 ( -0.664 -6.879 1.561) 7.085 8.002 ( -2.228 -10.326 -3.214) 11.042 9.176 ( -6.522 4.546 3.014) 8.502 9.254 ( -5.050 -2.914 0.658) 5.867 9.848 ( -6.243 4.153 0.952) 7.559 9.914 ( -2.452 -2.367 2.260) 4.090 9.940 ( -3.422 2.623 -0.006) 4.311 10.001 ( -1.332 -3.197 -2.831) 4.473 10.284 ( 1.264 1.072 0.260) 1.677 10.305 ( 1.489 -0.311 0.228) 1.538 10.394 ( 0.183 5.469 3.824) 6.676 10.467 ( -0.806 5.078 0.611) 5.178 10.629 ( -3.758 -6.894 2.069) 8.120 10.744 ( -4.306 -11.736 -3.469) 12.974 11.188 ( -2.470 29.529 -0.967) 29.648 11.265 ( -0.160 29.281 -0.289) 29.283 11.762 ( -2.474 -28.005 -0.503) 28.118 11.837 ( -0.589 -28.025 -0.168) 28.032 12.876 ( -0.752 4.511 -0.357) 4.587 12.930 ( 1.834 -0.495 -0.797) 2.060 13.348 ( 3.199 5.603 5.953) 8.778 13.452 ( 8.650 0.355 -2.031) 8.893 13.506 ( 0.589 -3.548 1.519) 3.904 13.592 ( 4.118 -6.604 -4.018) 8.758 14.011 ( 6.331 1.878 -0.085) 6.605 14.025 ( 6.327 0.579 -1.281) 6.482 14.914 ( -6.394 9.018 3.468) 11.586 15.017 ( -6.165 1.848 -2.661) 6.964 15.164 ( -3.605 4.254 0.463) 5.596 15.194 ( -5.452 2.964 -1.979) 6.514 15.283 ( -1.452 -1.547 1.069) 2.375 15.354 ( -3.412 -6.320 -2.886) 7.740 15.980 ( -5.266 6.401 -0.761) 8.324 16.031 ( -2.092 1.662 -1.205) 2.931 16.188 ( 0.500 0.998 0.137) 1.125 16.219 ( -0.136 -2.228 0.013) 2.232 16.507 ( 7.763 3.069 1.097) 8.419 16.537 ( 9.262 0.479 -1.646) 9.419 16.808 ( -3.202 14.041 2.258) 14.578 17.051 ( 0.654 -2.259 1.186) 2.634 17.106 ( 1.125 7.765 -0.511) 7.863 17.320 ( 1.502 -3.328 -0.175) 3.656 17.446 ( -10.044 -6.169 4.192) 12.511 17.575 ( -5.476 -18.356 -2.767) 19.355 18.514 ( -10.140 11.321 -3.145) 15.520 18.695 ( -5.517 -6.354 -2.329) 8.731 18.919 ( 1.801 1.199 -0.196) 2.173 18.952 ( 2.435 -2.258 -0.084) 3.322 19.038 ( 5.520 4.785 -1.314) 7.423 19.104 ( 4.815 -1.986 -1.336) 5.377 ======================= Grid point 110 (43/45) ======================= q-point: ( 0.25 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.902 ( 13.405 6.929 13.780) 20.435 2.009 ( 10.545 -1.312 9.061) 13.965 2.077 ( 5.665 10.394 -0.956) 11.876 2.254 ( 0.894 2.266 -1.069) 2.660 2.260 ( 6.809 4.281 -3.287) 8.689 2.324 ( 9.740 1.593 -6.576) 11.860 2.497 ( 6.067 3.529 8.920) 11.351 2.585 ( 1.385 0.512 1.391) 2.028 2.650 ( 1.659 2.871 -3.314) 4.688 2.765 ( 1.187 -4.244 0.138) 4.409 2.811 ( 11.558 -1.620 8.411) 14.386 2.831 ( 2.826 -3.845 -1.441) 4.985 2.938 ( 1.236 1.596 -4.253) 4.708 3.046 ( 3.326 -6.053 -5.543) 8.856 3.139 ( -5.740 2.247 3.079) 6.890 3.206 ( -8.426 -4.019 2.309) 9.617 3.296 ( 1.738 8.142 -7.023) 10.892 3.421 ( 2.280 -4.244 3.060) 5.707 3.517 ( 0.204 0.702 -1.525) 1.691 3.533 ( 2.612 0.406 -1.326) 2.957 3.610 ( 0.508 -0.897 -0.425) 1.115 3.651 ( 2.227 -3.041 -6.148) 7.212 3.720 ( 0.657 3.596 -0.071) 3.656 3.812 ( 2.622 -4.846 -1.496) 5.709 3.942 ( 2.947 3.692 -0.264) 4.731 3.998 ( 2.280 -0.933 -3.081) 3.945 4.178 ( 3.238 4.209 -0.531) 5.337 4.218 ( 3.050 1.069 -3.389) 4.683 4.395 ( -0.560 1.663 -5.387) 5.665 4.500 ( 0.719 -6.312 -0.727) 6.394 4.612 ( -3.032 9.763 0.994) 10.271 4.697 ( -1.188 7.795 -0.080) 7.886 4.772 ( -1.993 -3.323 -1.703) 4.233 4.796 ( -2.190 -4.755 -3.981) 6.577 4.890 ( -1.426 17.590 -0.104) 17.648 5.072 ( -4.323 8.711 0.591) 9.742 5.217 ( -3.526 3.412 1.915) 5.267 5.229 ( -4.191 2.967 1.086) 5.248 5.461 ( -0.282 -8.547 2.310) 8.858 5.548 ( -3.483 -10.096 1.181) 10.745 5.680 ( -1.695 1.474 3.279) 3.974 5.752 ( -0.727 -5.322 4.285) 6.871 5.860 ( -1.624 -2.891 5.297) 6.249 5.979 ( -3.861 -12.222 4.235) 13.499 6.015 ( -2.013 5.635 3.872) 7.127 6.125 ( -1.686 6.090 -3.364) 7.159 6.224 ( 2.422 -11.660 0.331) 11.913 6.294 ( 4.005 -7.934 -2.194) 9.155 6.456 ( 0.103 0.165 -1.896) 1.906 6.484 ( 4.579 0.262 -4.850) 6.675 7.103 ( -2.853 4.207 -0.279) 5.091 7.166 ( -2.006 -0.426 -0.765) 2.189 7.360 ( -1.451 0.659 0.724) 1.750 7.420 ( -0.090 -3.897 0.227) 3.904 7.503 ( -8.393 4.845 2.791) 10.085 7.602 ( -4.051 -2.054 3.404) 5.676 7.772 ( -0.395 4.729 4.371) 6.452 7.873 ( -1.949 0.292 -3.317) 3.858 7.939 ( 3.106 -11.217 -0.514) 11.650 7.963 ( -1.054 -8.149 -1.090) 8.289 9.038 ( -5.558 6.174 0.452) 8.320 9.152 ( -3.491 -4.473 -0.018) 5.674 9.646 ( -10.722 5.610 2.980) 12.463 9.742 ( -9.506 -3.075 2.364) 10.267 9.965 ( 2.315 1.060 -0.934) 2.712 10.011 ( 1.406 -3.183 -3.680) 5.064 10.292 ( -0.771 1.625 0.988) 2.052 10.331 ( -0.068 -2.113 -1.414) 2.543 10.402 ( 1.005 2.854 2.541) 3.951 10.456 ( 0.101 0.561 2.069) 2.146 10.552 ( -2.785 -0.306 0.188) 2.808 10.649 ( -4.434 -6.605 -0.883) 8.004 11.154 ( -0.647 28.709 -0.914) 28.731 11.252 ( -0.792 28.445 -0.016) 28.456 11.725 ( -1.107 -28.220 -0.472) 28.245 11.810 ( -1.567 -27.618 -0.051) 27.663 12.847 ( -1.950 4.610 -1.118) 5.129 12.942 ( -0.853 -4.708 -1.970) 5.174 13.296 ( -4.884 9.377 2.266) 10.813 13.444 ( -4.909 -4.084 -0.502) 6.405 13.728 ( 15.447 3.505 -0.869) 15.863 13.846 ( 15.274 -7.151 -2.465) 17.045 14.167 ( 7.885 1.784 1.142) 8.165 14.192 ( 8.071 -0.509 0.539) 8.105 14.773 ( -5.905 7.692 1.198) 9.771 14.889 ( -4.778 0.324 -1.217) 4.941 15.069 ( -4.918 1.537 0.954) 5.240 15.098 ( -2.648 2.019 -0.168) 3.334 15.243 ( -1.944 -0.755 -1.447) 2.538 15.292 ( -2.616 -5.379 -0.163) 5.983 15.847 ( -7.241 8.159 -0.220) 10.911 15.952 ( -5.096 -1.465 -0.616) 5.339 16.164 ( -3.110 -0.127 1.239) 3.350 16.186 ( -3.581 -2.621 1.315) 4.629 16.439 ( -12.684 9.080 -2.687) 15.829 16.580 ( -7.297 -2.883 -2.884) 8.359 16.928 ( 11.913 13.172 0.494) 17.767 17.103 ( 3.927 3.130 1.921) 5.377 17.169 ( 6.457 12.092 1.115) 13.753 17.307 ( 2.050 -5.078 2.762) 6.133 17.377 ( 5.358 -9.381 -2.346) 11.055 17.584 ( 2.728 -22.837 0.342) 23.002 18.279 ( -12.135 13.818 -2.120) 18.512 18.530 ( -9.701 -11.033 -1.338) 14.752 18.954 ( 1.162 2.194 -0.154) 2.487 18.999 ( 1.833 -2.491 0.062) 3.093 19.117 ( 1.582 4.849 -0.542) 5.130 19.172 ( 1.494 -1.082 -0.435) 1.895 ======================= Grid point 111 (44/45) ======================= q-point: ( 0.38 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.193 ( 13.408 3.602 7.292) 15.682 2.216 ( 7.003 8.991 5.615) 12.705 2.256 ( 11.192 -2.108 6.799) 13.264 2.312 ( 4.381 1.833 -1.117) 4.878 2.384 ( 4.570 5.631 -1.879) 7.492 2.471 ( 3.469 -3.369 -0.561) 4.868 2.575 ( 1.297 2.334 -0.792) 2.785 2.602 ( -1.631 -0.258 -1.086) 1.976 2.718 ( 3.049 5.084 1.774) 6.188 2.792 ( 2.317 7.212 -6.411) 9.924 2.840 ( -0.055 -0.266 2.657) 2.671 2.879 ( -5.549 -3.205 5.119) 8.202 2.950 ( -3.387 -6.253 -2.754) 7.626 2.992 ( -3.467 -8.318 -0.458) 9.023 3.068 ( -0.322 0.344 -0.201) 0.512 3.130 ( -0.198 -4.300 -2.002) 4.748 3.307 ( -0.287 5.143 -2.610) 5.774 3.416 ( -1.430 -5.588 -1.735) 6.023 3.481 ( -2.770 -0.263 -2.929) 4.040 3.508 ( -2.189 -2.768 -2.528) 4.341 3.689 ( 4.548 6.635 -1.098) 8.119 3.744 ( 6.342 1.960 -1.661) 6.843 3.789 ( 3.704 1.784 1.944) 4.547 3.851 ( -2.519 -3.127 1.868) 4.429 3.978 ( -0.172 2.107 -7.518) 7.810 4.040 ( 4.823 -3.038 -8.176) 9.967 4.262 ( 1.353 3.173 2.206) 4.095 4.288 ( 1.447 1.095 -0.324) 1.844 4.443 ( 6.524 5.998 -1.621) 9.009 4.528 ( 5.327 0.775 2.045) 5.758 4.634 ( 3.509 10.108 4.806) 11.730 4.719 ( 4.786 8.610 -2.470) 10.156 4.789 ( 6.085 2.082 -4.036) 7.593 4.812 ( 4.003 -2.715 1.263) 4.999 4.948 ( 2.127 5.480 -0.430) 5.893 5.034 ( -1.327 10.369 -0.707) 10.477 5.095 ( -8.091 0.646 0.877) 8.164 5.115 ( -2.604 -0.185 1.130) 2.844 5.408 ( -7.309 -9.403 2.752) 12.223 5.442 ( -6.723 -13.480 -0.407) 15.069 5.653 ( -1.863 1.927 4.233) 5.010 5.700 ( -3.778 0.105 2.674) 4.630 5.773 ( -6.383 -3.446 4.731) 8.660 5.804 ( -8.161 -3.553 2.643) 9.285 5.976 ( -1.787 9.247 1.883) 9.605 6.013 ( -6.926 8.314 -1.073) 10.874 6.241 ( 0.174 -18.392 -0.387) 18.397 6.281 ( -2.853 -17.950 0.211) 18.177 6.570 ( 8.134 9.056 -2.970) 12.530 6.676 ( 11.825 1.247 -3.086) 12.285 7.049 ( -2.791 1.837 -0.909) 3.463 7.136 ( -0.637 -4.466 -0.872) 4.595 7.313 ( -8.516 5.347 0.436) 10.065 7.339 ( -0.510 3.021 -0.275) 3.076 7.430 ( 0.613 -4.668 0.768) 4.770 7.491 ( -5.879 -9.367 2.538) 11.346 7.723 ( -3.022 8.931 0.193) 9.430 7.828 ( -1.654 7.261 -1.280) 7.556 7.933 ( -1.286 -11.446 -0.232) 11.521 8.008 ( 2.198 -10.352 0.462) 10.593 8.959 ( -2.084 7.457 0.181) 7.745 9.122 ( 0.372 -7.871 0.241) 7.884 9.448 ( -7.323 6.793 4.245) 10.853 9.569 ( -6.095 -4.518 3.485) 8.349 10.019 ( 2.480 0.004 -2.478) 3.506 10.045 ( 1.688 -2.422 -2.786) 4.059 10.259 ( -1.941 1.808 0.355) 2.677 10.289 ( -2.993 -1.484 -2.201) 4.000 10.438 ( 1.883 2.045 2.221) 3.558 10.472 ( 1.033 0.273 1.782) 2.078 10.515 ( -0.935 0.190 0.689) 1.177 10.565 ( -3.268 -3.044 -0.015) 4.466 11.153 ( 0.267 27.481 -1.118) 27.505 11.239 ( -0.370 27.330 -0.126) 27.333 11.712 ( -0.254 -28.028 -0.673) 28.038 11.780 ( -1.163 -26.915 -0.103) 26.941 12.808 ( -1.419 3.946 -2.227) 4.748 12.910 ( -1.570 -6.360 -3.384) 7.373 13.200 ( -3.721 8.992 1.011) 9.784 13.338 ( -4.273 -4.645 -0.540) 6.335 14.041 ( 12.901 5.782 -0.360) 14.142 14.141 ( 11.392 -3.467 -0.834) 11.937 14.302 ( 3.890 -0.072 1.270) 4.092 14.319 ( 3.147 -1.061 0.538) 3.365 14.691 ( -1.869 8.787 0.259) 8.987 14.846 ( 0.677 3.033 0.716) 3.189 14.988 ( -2.657 -4.062 3.052) 5.733 15.077 ( 0.645 -4.642 0.184) 4.690 15.216 ( -0.532 0.142 -2.309) 2.374 15.235 ( -2.682 -2.122 -2.022) 3.973 15.684 ( -7.511 10.370 -0.114) 12.805 15.838 ( -5.000 -3.690 0.864) 6.274 16.088 ( -4.646 -1.896 1.898) 5.365 16.094 ( -2.169 -1.516 0.782) 2.760 16.176 ( -9.869 6.518 -3.006) 12.204 16.327 ( -12.708 -7.756 -3.617) 15.321 17.183 ( 4.373 19.886 1.263) 20.401 17.204 ( 12.565 17.198 -0.318) 21.302 17.267 ( 1.646 14.591 0.675) 14.699 17.521 ( 12.267 -14.712 1.524) 19.216 17.553 ( 11.499 -16.595 -1.260) 20.229 17.617 ( 0.086 -18.110 0.235) 18.112 18.012 ( -12.507 12.481 -0.607) 17.679 18.291 ( -12.616 -13.272 -0.208) 18.313 18.966 ( 0.113 3.280 -0.670) 3.350 19.026 ( 0.759 -2.902 -0.405) 3.027 19.123 ( -0.412 4.753 0.156) 4.773 19.179 ( -0.320 -1.212 0.184) 1.267 ======================= Grid point 112 (45/45) ======================= q-point: (-0.50 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.296 ( -0.000 7.283 5.683) 9.238 2.373 ( 0.000 7.213 1.919) 7.464 2.388 ( 0.000 0.084 3.553) 3.554 2.428 ( -0.000 2.445 1.347) 2.792 2.461 ( 0.000 1.785 7.000) 7.224 2.500 ( 0.000 1.314 -5.874) 6.020 2.549 ( 0.000 -3.652 -3.734) 5.222 2.567 ( -0.000 -6.457 2.999) 7.120 2.680 ( -0.000 3.265 7.377) 8.068 2.749 ( 0.000 -3.680 7.084) 7.983 2.822 ( 0.000 8.155 -0.917) 8.206 2.836 ( 0.000 7.402 -3.043) 8.004 2.955 ( -0.000 -6.411 -2.908) 7.040 3.016 ( 0.000 1.213 -7.717) 7.812 3.064 ( 0.000 -11.938 -2.341) 12.165 3.071 ( -0.000 -4.457 -6.352) 7.759 3.305 ( 0.000 6.420 -2.080) 6.748 3.399 ( -0.000 -3.327 -3.102) 4.549 3.449 ( 0.000 -0.501 1.444) 1.528 3.488 ( 0.000 -3.180 0.388) 3.204 3.757 ( 0.000 4.200 -1.380) 4.421 3.784 ( -0.000 1.346 0.718) 1.525 3.801 ( 0.000 -2.096 -2.378) 3.170 3.812 ( 0.000 -1.176 -0.794) 1.419 4.063 ( 0.000 5.870 -3.907) 7.051 4.150 ( 0.000 -0.867 -5.122) 5.195 4.169 ( -0.000 5.723 -2.980) 6.452 4.240 ( 0.000 -0.925 -2.893) 3.037 4.547 ( 0.000 22.803 -0.144) 22.803 4.742 ( 0.000 6.909 2.846) 7.472 4.748 ( 0.000 5.469 2.126) 5.868 4.819 ( 0.000 -2.518 0.503) 2.567 4.819 ( -0.000 -2.356 2.757) 3.626 4.872 ( 0.000 -7.774 -0.532) 7.792 4.883 ( -0.000 5.938 0.033) 5.938 5.047 ( 0.000 -0.557 5.963) 5.989 5.069 ( 0.000 1.849 5.012) 5.342 5.092 ( 0.000 5.516 -3.285) 6.421 5.224 ( 0.000 -6.334 -1.583) 6.529 5.304 ( 0.000 -14.801 0.300) 14.804 5.589 ( 0.000 2.385 2.609) 3.535 5.658 ( -0.000 -3.544 4.197) 5.493 5.680 ( 0.000 3.002 -0.275) 3.014 5.741 ( 0.000 -1.627 3.384) 3.755 5.922 ( 0.000 11.013 -1.779) 11.156 5.960 ( 0.000 9.238 1.397) 9.343 6.245 ( 0.000 -20.225 -0.634) 20.235 6.248 ( -0.000 -20.653 -0.268) 20.655 6.676 ( 0.000 13.353 -1.770) 13.469 6.892 ( 0.000 14.525 0.649) 14.540 6.952 ( 0.000 -13.614 -2.016) 13.762 7.131 ( 0.000 -8.340 -0.465) 8.353 7.209 ( 0.000 6.496 -2.403) 6.926 7.339 ( 0.000 4.453 -0.455) 4.476 7.407 ( 0.000 -12.793 1.115) 12.841 7.439 ( 0.000 -5.754 0.690) 5.795 7.687 ( 0.000 11.151 -1.222) 11.218 7.808 ( 0.000 11.432 0.188) 11.433 7.917 ( 0.000 -12.698 -0.368) 12.703 8.031 ( 0.000 -11.252 0.860) 11.285 8.939 ( 0.000 8.021 0.606) 8.044 9.136 ( 0.000 -11.305 0.684) 11.326 9.363 ( 0.000 9.001 4.825) 10.213 9.503 ( 0.000 -5.115 4.031) 6.512 10.050 ( 0.000 -0.532 -2.769) 2.820 10.070 ( 0.000 -2.495 -2.873) 3.805 10.231 ( 0.000 1.762 -0.503) 1.833 10.249 ( 0.000 0.175 -1.740) 1.749 10.464 ( 0.000 2.050 1.376) 2.469 10.484 ( 0.000 1.990 2.018) 2.834 10.508 ( 0.000 -2.160 0.528) 2.223 10.523 ( 0.000 -1.947 0.941) 2.163 11.157 ( 0.000 26.992 -1.272) 27.022 11.236 ( 0.000 26.824 -0.223) 26.825 11.710 ( 0.000 -27.973 -0.857) 27.987 11.767 ( 0.000 -26.562 -0.100) 26.562 12.793 ( 0.000 3.527 -2.874) 4.550 12.892 ( 0.000 -6.503 -4.166) 7.723 13.157 ( 0.000 8.494 0.956) 8.547 13.289 ( 0.000 -4.556 -0.220) 4.561 14.206 ( 0.000 7.690 0.254) 7.694 14.279 ( -0.000 2.752 1.059) 2.949 14.326 ( 0.000 -2.451 0.386) 2.481 14.333 ( 0.000 -5.962 -0.739) 6.008 14.676 ( 0.000 10.198 0.132) 10.199 14.868 ( 0.000 11.930 1.908) 12.082 14.960 ( 0.000 -15.114 4.292) 15.712 15.096 ( 0.000 -10.153 2.526) 10.462 15.199 ( 0.000 1.655 -6.026) 6.249 15.215 ( 0.000 -0.674 -3.021) 3.096 15.586 ( -0.000 13.841 0.322) 13.845 15.778 ( 0.000 -4.866 1.932) 5.235 16.028 ( 0.000 1.858 -0.572) 1.944 16.068 ( 0.000 1.815 0.024) 1.815 16.121 ( 0.000 -2.858 -1.788) 3.371 16.131 ( 0.000 -7.583 -2.067) 7.860 17.231 ( 0.000 19.601 1.443) 19.654 17.279 ( 0.000 16.510 0.707) 16.525 17.400 ( 0.000 15.867 -2.718) 16.098 17.570 ( 0.000 -5.812 0.223) 5.816 17.670 ( 0.000 -18.303 0.387) 18.307 17.787 ( 0.000 -16.978 -1.610) 17.054 17.828 ( 0.000 5.443 1.218) 5.578 18.081 ( 0.000 -13.127 1.651) 13.231 18.966 ( 0.000 3.871 -1.104) 4.026 19.034 ( 0.000 -3.140 -0.816) 3.245 19.116 ( 0.000 4.644 0.445) 4.665 19.174 ( 0.000 -1.349 0.507) 1.441 =================== 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 3/21600 10.0 853.271 1037.158 1088.526 0.000 0.000 0.000 3/21600 20.0 253.741 242.251 210.531 0.000 0.000 -0.000 3/21600 30.0 101.257 89.377 76.745 0.000 0.000 -0.000 3/21600 40.0 53.705 46.737 40.220 0.000 0.000 -0.000 3/21600 50.0 34.184 29.889 25.664 0.000 0.000 -0.000 3/21600 60.0 24.392 21.549 18.398 0.000 0.000 -0.000 3/21600 70.0 18.748 16.765 14.198 0.000 0.000 -0.000 3/21600 80.0 15.152 13.726 11.509 0.000 0.000 -0.000 3/21600 90.0 12.687 11.647 9.658 0.000 0.000 -0.000 3/21600 100.0 10.902 10.142 8.311 0.000 0.000 -0.000 3/21600 110.0 9.554 9.006 7.289 0.000 0.000 -0.000 3/21600 120.0 8.500 8.116 6.489 0.000 0.000 -0.000 3/21600 130.0 7.655 7.401 5.846 0.000 0.000 -0.000 3/21600 140.0 6.963 6.812 5.318 0.000 0.000 -0.000 3/21600 150.0 6.386 6.318 4.877 0.000 0.000 -0.000 3/21600 160.0 5.898 5.896 4.503 0.000 0.000 -0.000 3/21600 170.0 5.479 5.532 4.183 0.000 0.000 -0.000 3/21600 180.0 5.117 5.214 3.905 0.000 0.000 -0.000 3/21600 190.0 4.800 4.933 3.662 0.000 0.000 -0.000 3/21600 200.0 4.521 4.682 3.447 0.000 0.000 -0.000 3/21600 210.0 4.273 4.458 3.257 0.000 0.000 -0.000 3/21600 220.0 4.051 4.255 3.086 0.000 0.000 -0.000 3/21600 230.0 3.852 4.071 2.933 0.000 0.000 -0.000 3/21600 240.0 3.671 3.903 2.795 0.000 0.000 -0.000 3/21600 250.0 3.508 3.749 2.669 0.000 0.000 -0.000 3/21600 260.0 3.358 3.607 2.554 0.000 0.000 -0.000 3/21600 270.0 3.221 3.476 2.449 0.000 0.000 -0.000 3/21600 280.0 3.095 3.354 2.352 0.000 0.000 -0.000 3/21600 290.0 2.979 3.241 2.263 0.000 0.000 -0.000 3/21600 300.0 2.871 3.136 2.181 0.000 0.000 -0.000 3/21600 310.0 2.771 3.037 2.104 0.000 0.000 -0.000 3/21600 320.0 2.678 2.945 2.033 0.000 0.000 -0.000 3/21600 330.0 2.591 2.858 1.966 0.000 0.000 -0.000 3/21600 340.0 2.510 2.776 1.904 0.000 0.000 -0.000 3/21600 350.0 2.434 2.699 1.845 0.000 0.000 -0.000 3/21600 360.0 2.362 2.626 1.791 0.000 0.000 -0.000 3/21600 370.0 2.295 2.557 1.739 0.000 0.000 -0.000 3/21600 380.0 2.231 2.491 1.690 0.000 0.000 -0.000 3/21600 390.0 2.171 2.429 1.644 0.000 0.000 -0.000 3/21600 400.0 2.114 2.370 1.601 0.000 0.000 -0.000 3/21600 410.0 2.060 2.314 1.560 0.000 0.000 -0.000 3/21600 420.0 2.009 2.260 1.521 0.000 0.000 -0.000 3/21600 430.0 1.960 2.209 1.483 0.000 0.000 -0.000 3/21600 440.0 1.914 2.160 1.448 0.000 0.000 -0.000 3/21600 450.0 1.870 2.113 1.414 0.000 0.000 -0.000 3/21600 460.0 1.827 2.069 1.382 0.000 0.000 -0.000 3/21600 470.0 1.787 2.026 1.352 0.000 0.000 -0.000 3/21600 480.0 1.749 1.985 1.322 0.000 0.000 -0.000 3/21600 490.0 1.712 1.945 1.294 0.000 0.000 -0.000 3/21600 500.0 1.677 1.907 1.267 0.000 0.000 -0.000 3/21600 510.0 1.643 1.871 1.242 0.000 0.000 -0.000 3/21600 520.0 1.610 1.836 1.217 0.000 0.000 -0.000 3/21600 530.0 1.579 1.802 1.193 0.000 0.000 -0.000 3/21600 540.0 1.549 1.769 1.170 0.000 0.000 -0.000 3/21600 550.0 1.520 1.738 1.148 0.000 0.000 -0.000 3/21600 560.0 1.492 1.708 1.127 0.000 0.000 -0.000 3/21600 570.0 1.465 1.678 1.107 0.000 0.000 -0.000 3/21600 580.0 1.440 1.650 1.087 0.000 0.000 -0.000 3/21600 590.0 1.415 1.623 1.068 0.000 0.000 -0.000 3/21600 600.0 1.391 1.596 1.050 0.000 0.000 -0.000 3/21600 610.0 1.367 1.571 1.032 0.000 0.000 -0.000 3/21600 620.0 1.345 1.546 1.015 0.000 0.000 -0.000 3/21600 630.0 1.323 1.522 0.999 0.000 0.000 -0.000 3/21600 640.0 1.302 1.498 0.983 0.000 0.000 -0.000 3/21600 650.0 1.282 1.476 0.967 0.000 0.000 -0.000 3/21600 660.0 1.262 1.454 0.952 0.000 0.000 -0.000 3/21600 670.0 1.243 1.433 0.938 0.000 0.000 -0.000 3/21600 680.0 1.224 1.412 0.924 0.000 0.000 -0.000 3/21600 690.0 1.206 1.392 0.910 0.000 0.000 -0.000 3/21600 700.0 1.189 1.372 0.897 0.000 0.000 -0.000 3/21600 710.0 1.172 1.354 0.884 0.000 0.000 -0.000 3/21600 720.0 1.155 1.335 0.871 0.000 0.000 -0.000 3/21600 730.0 1.139 1.317 0.859 0.000 0.000 -0.000 3/21600 740.0 1.123 1.300 0.847 0.000 0.000 -0.000 3/21600 750.0 1.108 1.283 0.836 0.000 0.000 -0.000 3/21600 760.0 1.093 1.266 0.825 0.000 0.000 -0.000 3/21600 770.0 1.079 1.250 0.814 0.000 0.000 -0.000 3/21600 780.0 1.065 1.234 0.803 0.000 0.000 -0.000 3/21600 790.0 1.051 1.219 0.793 0.000 0.000 -0.000 3/21600 800.0 1.038 1.204 0.783 0.000 0.000 -0.000 3/21600 810.0 1.025 1.189 0.773 0.000 0.000 -0.000 3/21600 820.0 1.012 1.175 0.763 0.000 0.000 -0.000 3/21600 830.0 1.000 1.161 0.754 0.000 0.000 -0.000 3/21600 840.0 0.988 1.147 0.745 0.000 0.000 -0.000 3/21600 850.0 0.976 1.134 0.736 0.000 0.000 -0.000 3/21600 860.0 0.965 1.121 0.727 0.000 0.000 -0.000 3/21600 870.0 0.954 1.108 0.719 0.000 0.000 -0.000 3/21600 880.0 0.943 1.096 0.711 0.000 0.000 -0.000 3/21600 890.0 0.932 1.084 0.703 0.000 0.000 -0.000 3/21600 900.0 0.922 1.072 0.695 0.000 0.000 -0.000 3/21600 910.0 0.911 1.060 0.687 0.000 0.000 -0.000 3/21600 920.0 0.901 1.049 0.679 0.000 0.000 -0.000 3/21600 930.0 0.892 1.038 0.672 0.000 0.000 -0.000 3/21600 940.0 0.882 1.027 0.665 0.000 0.000 -0.000 3/21600 950.0 0.873 1.016 0.658 0.000 0.000 -0.000 3/21600 960.0 0.864 1.006 0.651 0.000 0.000 -0.000 3/21600 970.0 0.855 0.996 0.644 0.000 0.000 -0.000 3/21600 980.0 0.846 0.986 0.637 0.000 0.000 -0.000 3/21600 990.0 0.837 0.976 0.631 0.000 0.000 -0.000 3/21600 1000.0 0.829 0.966 0.625 0.000 0.000 -0.000 3/21600 Thermal conductivity related properties were written into "kappa-m855.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:51:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|