----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:08:04]------------------------- 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.646979880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.479513610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.444204550000000 Atomic positions (fractional): *1 N 0.44412713188003 0.50676078311263 0.15739588569792 14.007 2 N 0.94412713188003 0.99323921688737 0.84260411430208 14.007 3 N 0.05587286811997 0.49323921688737 0.65739588569792 14.007 4 N 0.55587286811997 0.00676078311263 0.34260411430208 14.007 5 N 0.55587286811997 0.49323921688737 0.84260411430208 14.007 6 N 0.05587286811997 0.00676078311263 0.15739588569792 14.007 7 N 0.94412713188003 0.50676078311263 0.34260411430208 14.007 8 N 0.44412713188003 0.99323921688737 0.65739588569792 14.007 *9 N 0.38879827047777 0.72363540468843 0.99525123753203 14.007 10 N 0.88879827047777 0.77636459531157 0.00474876246797 14.007 11 N 0.11120172952223 0.27636459531157 0.49525123753203 14.007 12 N 0.61120172952223 0.22363540468842 0.50474876246797 14.007 13 N 0.61120172952223 0.27636459531157 0.00474876246797 14.007 14 N 0.11120172952223 0.22363540468842 0.99525123753203 14.007 15 N 0.88879827047777 0.72363540468843 0.50474876246797 14.007 *16 N 0.18742363186890 0.96989042872372 0.49573030266057 14.007 *17 N 0.21563098828351 0.67812066855867 0.23770030332021 14.007 18 N 0.71563098828351 0.82187933144133 0.76229969667979 14.007 19 N 0.28436901171649 0.32187933144134 0.73770030332021 14.007 20 N 0.78436901171649 0.17812066855867 0.26229969667979 14.007 21 N 0.78436901171649 0.32187933144134 0.76229969667979 14.007 22 N 0.28436901171649 0.17812066855867 0.23770030332021 14.007 23 N 0.71563098828351 0.67812066855867 0.26229969667979 14.007 24 N 0.21563098828351 0.82187933144133 0.73770030332021 14.007 25 N 0.18742363186890 0.53010957127628 0.99573030266057 14.007 26 N 0.68742363186890 0.96989042872372 0.00426969733943 14.007 27 N 0.31257636813110 0.46989042872372 0.49573030266057 14.007 28 N 0.81257636813110 0.03010957127628 0.50426969733943 14.007 29 N 0.81257636813110 0.46989042872372 0.00426969733943 14.007 30 N 0.31257636813110 0.03010957127628 0.99573030266057 14.007 31 N 0.68742363186890 0.53010957127628 0.50426969733943 14.007 32 N 0.38879827047777 0.77636459531157 0.49525123753203 14.007 *33 Sr 0.97361267477675 0.60314219709039 0.12618994264465 87.620 34 Sr 0.47361267477675 0.89685780290961 0.87381005735535 87.620 35 Sr 0.52638732522325 0.39685780290961 0.62618994264465 87.620 36 Sr 0.02638732522325 0.10314219709039 0.37381005735535 87.620 37 Sr 0.02638732522325 0.39685780290961 0.87381005735535 87.620 38 Sr 0.52638732522325 0.10314219709039 0.12618994264465 87.620 39 Sr 0.47361267477675 0.60314219709039 0.37381005735535 87.620 40 Sr 0.97361267477675 0.89685780290961 0.62618994264465 87.620 *41 Sr 0.63453888444702 0.64546155005760 0.02651640745874 87.620 42 Sr 0.13453888444702 0.85453844994240 0.97348359254127 87.620 43 Sr 0.86546111555298 0.35453844994240 0.52651640745873 87.620 44 Sr 0.36546111555298 0.14546155005760 0.47348359254126 87.620 45 Sr 0.36546111555298 0.35453844994240 0.97348359254127 87.620 46 Sr 0.86546111555298 0.14546155005760 0.02651640745874 87.620 47 Sr 0.13453888444702 0.64546155005760 0.47348359254126 87.620 48 Sr 0.63453888444702 0.85453844994240 0.52651640745873 87.620 *49 Sr 0.30701663668985 0.88439667655208 0.28870451560381 87.620 50 Sr 0.80701663668985 0.88439667655208 0.21129548439619 87.620 51 Sr 0.19298336331015 0.38439667655208 0.28870451560381 87.620 52 Sr 0.69298336331015 0.11560332344792 0.71129548439619 87.620 53 Sr 0.69298336331015 0.38439667655208 0.21129548439619 87.620 54 Sr 0.19298336331015 0.11560332344792 0.78870451560381 87.620 55 Sr 0.80701663668985 0.61560332344792 0.71129548439619 87.620 56 Sr 0.30701663668985 0.61560332344792 0.78870451560381 87.620 *57 Mo 0.31032391074151 0.61194135191306 0.10030440040023 95.960 58 Mo 0.81032391074151 0.88805864808694 0.89969559959977 95.960 59 Mo 0.18967608925849 0.38805864808694 0.60030440040023 95.960 60 Mo 0.68967608925849 0.11194135191306 0.39969559959977 95.960 61 Mo 0.68967608925849 0.38805864808694 0.89969559959977 95.960 62 Mo 0.18967608925849 0.11194135191306 0.10030440040023 95.960 63 Mo 0.81032391074151 0.61194135191306 0.39969559959977 95.960 64 Mo 0.31032391074151 0.88805864808694 0.60030440040023 95.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.646979880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.479513610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.444204550000000 Atomic positions (fractional): *1 N 0.44412713188003 0.50676078311263 0.15739588569792 14.007 > 1 2 N 0.94412713188003 0.99323921688737 0.84260411430208 14.007 > 2 3 N 0.05587286811997 0.49323921688737 0.65739588569792 14.007 > 3 4 N 0.55587286811997 0.00676078311263 0.34260411430208 14.007 > 4 5 N 0.55587286811997 0.49323921688737 0.84260411430208 14.007 > 5 6 N 0.05587286811997 0.00676078311263 0.15739588569792 14.007 > 6 7 N 0.94412713188003 0.50676078311263 0.34260411430208 14.007 > 7 8 N 0.44412713188003 0.99323921688737 0.65739588569792 14.007 > 8 *9 N 0.38879827047777 0.72363540468843 0.99525123753203 14.007 > 9 10 N 0.88879827047777 0.77636459531157 0.00474876246797 14.007 > 10 11 N 0.11120172952223 0.27636459531157 0.49525123753203 14.007 > 11 12 N 0.61120172952223 0.22363540468842 0.50474876246797 14.007 > 12 13 N 0.61120172952223 0.27636459531157 0.00474876246797 14.007 > 13 14 N 0.11120172952223 0.22363540468842 0.99525123753203 14.007 > 14 15 N 0.88879827047777 0.72363540468843 0.50474876246797 14.007 > 15 *16 N 0.18742363186890 0.96989042872372 0.49573030266057 14.007 > 16 *17 N 0.21563098828351 0.67812066855867 0.23770030332021 14.007 > 17 18 N 0.71563098828351 0.82187933144133 0.76229969667979 14.007 > 18 19 N 0.28436901171649 0.32187933144134 0.73770030332021 14.007 > 19 20 N 0.78436901171649 0.17812066855867 0.26229969667979 14.007 > 20 21 N 0.78436901171649 0.32187933144134 0.76229969667979 14.007 > 21 22 N 0.28436901171649 0.17812066855867 0.23770030332021 14.007 > 22 23 N 0.71563098828351 0.67812066855867 0.26229969667979 14.007 > 23 24 N 0.21563098828351 0.82187933144133 0.73770030332021 14.007 > 24 25 N 0.18742363186890 0.53010957127628 0.99573030266057 14.007 > 25 26 N 0.68742363186890 0.96989042872372 0.00426969733943 14.007 > 26 27 N 0.31257636813110 0.46989042872372 0.49573030266057 14.007 > 27 28 N 0.81257636813110 0.03010957127628 0.50426969733943 14.007 > 28 29 N 0.81257636813110 0.46989042872372 0.00426969733943 14.007 > 29 30 N 0.31257636813110 0.03010957127628 0.99573030266057 14.007 > 30 31 N 0.68742363186890 0.53010957127628 0.50426969733943 14.007 > 31 32 N 0.38879827047777 0.77636459531157 0.49525123753203 14.007 > 32 *33 Sr 0.97361267477675 0.60314219709039 0.12618994264465 87.620 > 33 34 Sr 0.47361267477675 0.89685780290961 0.87381005735535 87.620 > 34 35 Sr 0.52638732522325 0.39685780290961 0.62618994264465 87.620 > 35 36 Sr 0.02638732522325 0.10314219709039 0.37381005735535 87.620 > 36 37 Sr 0.02638732522325 0.39685780290961 0.87381005735535 87.620 > 37 38 Sr 0.52638732522325 0.10314219709039 0.12618994264465 87.620 > 38 39 Sr 0.47361267477675 0.60314219709039 0.37381005735535 87.620 > 39 40 Sr 0.97361267477675 0.89685780290961 0.62618994264465 87.620 > 40 *41 Sr 0.63453888444702 0.64546155005760 0.02651640745874 87.620 > 41 42 Sr 0.13453888444702 0.85453844994240 0.97348359254127 87.620 > 42 43 Sr 0.86546111555298 0.35453844994240 0.52651640745873 87.620 > 43 44 Sr 0.36546111555298 0.14546155005760 0.47348359254126 87.620 > 44 45 Sr 0.36546111555298 0.35453844994240 0.97348359254127 87.620 > 45 46 Sr 0.86546111555298 0.14546155005760 0.02651640745874 87.620 > 46 47 Sr 0.13453888444702 0.64546155005760 0.47348359254126 87.620 > 47 48 Sr 0.63453888444702 0.85453844994240 0.52651640745873 87.620 > 48 *49 Sr 0.30701663668985 0.88439667655208 0.28870451560381 87.620 > 49 50 Sr 0.80701663668985 0.88439667655208 0.21129548439619 87.620 > 50 51 Sr 0.19298336331015 0.38439667655208 0.28870451560381 87.620 > 51 52 Sr 0.69298336331015 0.11560332344792 0.71129548439619 87.620 > 52 53 Sr 0.69298336331015 0.38439667655208 0.21129548439619 87.620 > 53 54 Sr 0.19298336331015 0.11560332344792 0.78870451560381 87.620 > 54 55 Sr 0.80701663668985 0.61560332344792 0.71129548439619 87.620 > 55 56 Sr 0.30701663668985 0.61560332344792 0.78870451560381 87.620 > 56 *57 Mo 0.31032391074151 0.61194135191306 0.10030440040023 95.960 > 57 58 Mo 0.81032391074151 0.88805864808694 0.89969559959977 95.960 > 58 59 Mo 0.18967608925849 0.38805864808694 0.60030440040023 95.960 > 59 60 Mo 0.68967608925849 0.11194135191306 0.39969559959977 95.960 > 60 61 Mo 0.68967608925849 0.38805864808694 0.89969559959977 95.960 > 61 62 Mo 0.18967608925849 0.11194135191306 0.10030440040023 95.960 > 62 63 Mo 0.81032391074151 0.61194135191306 0.39969559959977 95.960 > 63 64 Mo 0.31032391074151 0.88805864808694 0.60030440040023 95.960 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.293959760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.479513610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.444204550000000 Atomic positions (fractional): *1 N 0.22206356594001 0.50676078311263 0.15739588569792 14.007 > 1 2 N 0.72206356594001 0.50676078311263 0.15739588569792 14.007 > 1 3 N 0.47206356594001 0.99323921688737 0.84260411430208 14.007 > 2 4 N 0.97206356594001 0.99323921688737 0.84260411430208 14.007 > 2 5 N 0.02793643405999 0.49323921688737 0.65739588569792 14.007 > 3 6 N 0.52793643405999 0.49323921688737 0.65739588569792 14.007 > 3 7 N 0.27793643405999 0.00676078311263 0.34260411430208 14.007 > 4 8 N 0.77793643405999 0.00676078311263 0.34260411430208 14.007 > 4 9 N 0.27793643405999 0.49323921688737 0.84260411430208 14.007 > 5 10 N 0.77793643405999 0.49323921688737 0.84260411430208 14.007 > 5 11 N 0.02793643405999 0.00676078311263 0.15739588569792 14.007 > 6 12 N 0.52793643405999 0.00676078311263 0.15739588569792 14.007 > 6 13 N 0.47206356594001 0.50676078311263 0.34260411430208 14.007 > 7 14 N 0.97206356594001 0.50676078311263 0.34260411430208 14.007 > 7 15 N 0.22206356594001 0.99323921688737 0.65739588569792 14.007 > 8 16 N 0.72206356594001 0.99323921688737 0.65739588569792 14.007 > 8 *17 N 0.19439913523889 0.72363540468843 0.99525123753203 14.007 > 9 18 N 0.69439913523889 0.72363540468843 0.99525123753203 14.007 > 9 19 N 0.44439913523889 0.77636459531157 0.00474876246797 14.007 > 10 20 N 0.94439913523889 0.77636459531157 0.00474876246797 14.007 > 10 21 N 0.05560086476111 0.27636459531157 0.49525123753203 14.007 > 11 22 N 0.55560086476111 0.27636459531157 0.49525123753203 14.007 > 11 23 N 0.30560086476111 0.22363540468842 0.50474876246797 14.007 > 12 24 N 0.80560086476111 0.22363540468842 0.50474876246797 14.007 > 12 25 N 0.30560086476111 0.27636459531157 0.00474876246797 14.007 > 13 26 N 0.80560086476111 0.27636459531157 0.00474876246797 14.007 > 13 27 N 0.05560086476111 0.22363540468842 0.99525123753203 14.007 > 14 28 N 0.55560086476111 0.22363540468842 0.99525123753203 14.007 > 14 29 N 0.44439913523889 0.72363540468843 0.50474876246797 14.007 > 15 30 N 0.94439913523889 0.72363540468843 0.50474876246797 14.007 > 15 *31 N 0.09371181593445 0.96989042872372 0.49573030266057 14.007 > 16 32 N 0.59371181593445 0.96989042872372 0.49573030266057 14.007 > 16 *33 N 0.10781549414175 0.67812066855867 0.23770030332021 14.007 > 17 34 N 0.60781549414175 0.67812066855867 0.23770030332021 14.007 > 17 35 N 0.35781549414176 0.82187933144133 0.76229969667979 14.007 > 18 36 N 0.85781549414176 0.82187933144133 0.76229969667979 14.007 > 18 37 N 0.14218450585824 0.32187933144134 0.73770030332021 14.007 > 19 38 N 0.64218450585824 0.32187933144134 0.73770030332021 14.007 > 19 39 N 0.39218450585824 0.17812066855867 0.26229969667979 14.007 > 20 40 N 0.89218450585824 0.17812066855867 0.26229969667979 14.007 > 20 41 N 0.39218450585824 0.32187933144134 0.76229969667979 14.007 > 21 42 N 0.89218450585824 0.32187933144134 0.76229969667979 14.007 > 21 43 N 0.14218450585824 0.17812066855867 0.23770030332021 14.007 > 22 44 N 0.64218450585824 0.17812066855867 0.23770030332021 14.007 > 22 45 N 0.35781549414176 0.67812066855867 0.26229969667979 14.007 > 23 46 N 0.85781549414176 0.67812066855867 0.26229969667979 14.007 > 23 47 N 0.10781549414175 0.82187933144133 0.73770030332021 14.007 > 24 48 N 0.60781549414175 0.82187933144133 0.73770030332021 14.007 > 24 49 N 0.09371181593445 0.53010957127628 0.99573030266057 14.007 > 25 50 N 0.59371181593445 0.53010957127628 0.99573030266057 14.007 > 25 51 N 0.34371181593445 0.96989042872372 0.00426969733943 14.007 > 26 52 N 0.84371181593445 0.96989042872372 0.00426969733943 14.007 > 26 53 N 0.15628818406555 0.46989042872372 0.49573030266057 14.007 > 27 54 N 0.65628818406555 0.46989042872372 0.49573030266057 14.007 > 27 55 N 0.40628818406555 0.03010957127628 0.50426969733943 14.007 > 28 56 N 0.90628818406555 0.03010957127628 0.50426969733943 14.007 > 28 57 N 0.40628818406555 0.46989042872372 0.00426969733943 14.007 > 29 58 N 0.90628818406555 0.46989042872372 0.00426969733943 14.007 > 29 59 N 0.15628818406555 0.03010957127628 0.99573030266057 14.007 > 30 60 N 0.65628818406555 0.03010957127628 0.99573030266057 14.007 > 30 61 N 0.34371181593445 0.53010957127628 0.50426969733943 14.007 > 31 62 N 0.84371181593445 0.53010957127628 0.50426969733943 14.007 > 31 63 N 0.19439913523889 0.77636459531157 0.49525123753203 14.007 > 32 64 N 0.69439913523889 0.77636459531157 0.49525123753203 14.007 > 32 *65 Sr 0.48680633738837 0.60314219709039 0.12618994264465 87.620 > 33 66 Sr 0.98680633738837 0.60314219709039 0.12618994264465 87.620 > 33 67 Sr 0.23680633738837 0.89685780290961 0.87381005735535 87.620 > 34 68 Sr 0.73680633738837 0.89685780290961 0.87381005735535 87.620 > 34 69 Sr 0.26319366261163 0.39685780290961 0.62618994264465 87.620 > 35 70 Sr 0.76319366261163 0.39685780290961 0.62618994264465 87.620 > 35 71 Sr 0.01319366261163 0.10314219709039 0.37381005735535 87.620 > 36 72 Sr 0.51319366261163 0.10314219709039 0.37381005735535 87.620 > 36 73 Sr 0.01319366261163 0.39685780290961 0.87381005735535 87.620 > 37 74 Sr 0.51319366261163 0.39685780290961 0.87381005735535 87.620 > 37 75 Sr 0.26319366261163 0.10314219709039 0.12618994264465 87.620 > 38 76 Sr 0.76319366261163 0.10314219709039 0.12618994264465 87.620 > 38 77 Sr 0.23680633738837 0.60314219709039 0.37381005735535 87.620 > 39 78 Sr 0.73680633738837 0.60314219709039 0.37381005735535 87.620 > 39 79 Sr 0.48680633738837 0.89685780290961 0.62618994264465 87.620 > 40 80 Sr 0.98680633738837 0.89685780290961 0.62618994264465 87.620 > 40 *81 Sr 0.31726944222351 0.64546155005760 0.02651640745874 87.620 > 41 82 Sr 0.81726944222351 0.64546155005760 0.02651640745874 87.620 > 41 83 Sr 0.06726944222351 0.85453844994240 0.97348359254127 87.620 > 42 84 Sr 0.56726944222351 0.85453844994240 0.97348359254127 87.620 > 42 85 Sr 0.43273055777649 0.35453844994240 0.52651640745873 87.620 > 43 86 Sr 0.93273055777649 0.35453844994240 0.52651640745873 87.620 > 43 87 Sr 0.18273055777649 0.14546155005760 0.47348359254126 87.620 > 44 88 Sr 0.68273055777649 0.14546155005760 0.47348359254126 87.620 > 44 89 Sr 0.18273055777649 0.35453844994240 0.97348359254127 87.620 > 45 90 Sr 0.68273055777649 0.35453844994240 0.97348359254127 87.620 > 45 91 Sr 0.43273055777649 0.14546155005760 0.02651640745874 87.620 > 46 92 Sr 0.93273055777649 0.14546155005760 0.02651640745874 87.620 > 46 93 Sr 0.06726944222351 0.64546155005760 0.47348359254126 87.620 > 47 94 Sr 0.56726944222351 0.64546155005760 0.47348359254126 87.620 > 47 95 Sr 0.31726944222351 0.85453844994240 0.52651640745873 87.620 > 48 96 Sr 0.81726944222351 0.85453844994240 0.52651640745873 87.620 > 48 *97 Sr 0.15350831834492 0.88439667655208 0.28870451560381 87.620 > 49 98 Sr 0.65350831834492 0.88439667655208 0.28870451560381 87.620 > 49 99 Sr 0.40350831834492 0.88439667655208 0.21129548439619 87.620 > 50 100 Sr 0.90350831834492 0.88439667655208 0.21129548439619 87.620 > 50 101 Sr 0.09649168165508 0.38439667655208 0.28870451560381 87.620 > 51 102 Sr 0.59649168165508 0.38439667655208 0.28870451560381 87.620 > 51 103 Sr 0.34649168165508 0.11560332344792 0.71129548439619 87.620 > 52 104 Sr 0.84649168165508 0.11560332344792 0.71129548439619 87.620 > 52 105 Sr 0.34649168165508 0.38439667655208 0.21129548439619 87.620 > 53 106 Sr 0.84649168165508 0.38439667655208 0.21129548439619 87.620 > 53 107 Sr 0.09649168165508 0.11560332344792 0.78870451560381 87.620 > 54 108 Sr 0.59649168165508 0.11560332344792 0.78870451560381 87.620 > 54 109 Sr 0.40350831834492 0.61560332344792 0.71129548439619 87.620 > 55 110 Sr 0.90350831834492 0.61560332344792 0.71129548439619 87.620 > 55 111 Sr 0.15350831834492 0.61560332344792 0.78870451560381 87.620 > 56 112 Sr 0.65350831834492 0.61560332344792 0.78870451560381 87.620 > 56 *113 Mo 0.15516195537075 0.61194135191306 0.10030440040023 95.960 > 57 114 Mo 0.65516195537075 0.61194135191306 0.10030440040023 95.960 > 57 115 Mo 0.40516195537075 0.88805864808694 0.89969559959977 95.960 > 58 116 Mo 0.90516195537075 0.88805864808694 0.89969559959977 95.960 > 58 117 Mo 0.09483804462925 0.38805864808694 0.60030440040023 95.960 > 59 118 Mo 0.59483804462925 0.38805864808694 0.60030440040023 95.960 > 59 119 Mo 0.34483804462925 0.11194135191306 0.39969559959977 95.960 > 60 120 Mo 0.84483804462925 0.11194135191306 0.39969559959977 95.960 > 60 121 Mo 0.34483804462925 0.38805864808694 0.89969559959977 95.960 > 61 122 Mo 0.84483804462925 0.38805864808694 0.89969559959977 95.960 > 61 123 Mo 0.09483804462925 0.11194135191306 0.10030440040023 95.960 > 62 124 Mo 0.59483804462925 0.11194135191306 0.10030440040023 95.960 > 62 125 Mo 0.40516195537075 0.61194135191306 0.39969559959977 95.960 > 63 126 Mo 0.90516195537075 0.61194135191306 0.39969559959977 95.960 > 63 127 Mo 0.15516195537075 0.88805864808694 0.60030440040023 95.960 > 64 128 Mo 0.65516195537075 0.88805864808694 0.60030440040023 95.960 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3553913 0.0000000 0.0000000 0.0000000 5.3628237 0.0000000 0.0000000 0.0000000 5.6992786 -------------------------- Born effective charges -------------------------- 1 N -2.7460508 0.8864634 -0.3520065 1.1459183 -2.3315919 0.1799093 -0.7282059 0.2517760 -2.0613771 2 N -2.7460508 -0.8864634 0.3520065 -1.1459183 -2.3315919 0.1799093 0.7282059 0.2517760 -2.0613771 3 N -2.7460508 0.8864634 0.3520065 1.1459183 -2.3315919 -0.1799093 0.7282059 -0.2517760 -2.0613771 4 N -2.7460508 -0.8864634 -0.3520065 -1.1459183 -2.3315919 -0.1799093 -0.7282059 -0.2517760 -2.0613771 5 N -2.7460508 0.8864634 -0.3520065 1.1459183 -2.3315919 0.1799093 -0.7282059 0.2517760 -2.0613771 6 N -2.7460508 -0.8864634 0.3520065 -1.1459183 -2.3315919 0.1799093 0.7282059 0.2517760 -2.0613771 7 N -2.7460508 0.8864634 0.3520065 1.1459183 -2.3315919 -0.1799093 0.7282059 -0.2517760 -2.0613771 8 N -2.7460508 -0.8864634 -0.3520065 -1.1459183 -2.3315919 -0.1799093 -0.7282059 -0.2517760 -2.0613771 9 N -2.1162269 -0.5526851 0.7138253 -0.6783560 -2.9232347 1.2602587 0.5819901 1.3296591 -2.5326170 10 N -2.1162269 0.5526851 -0.7138253 0.6783560 -2.9232347 1.2602587 -0.5819901 1.3296591 -2.5326170 11 N -2.1162269 -0.5526851 -0.7138253 -0.6783560 -2.9232347 -1.2602587 -0.5819901 -1.3296591 -2.5326170 12 N -2.1162269 0.5526851 0.7138253 0.6783560 -2.9232347 -1.2602587 0.5819901 -1.3296591 -2.5326170 13 N -2.1162269 -0.5526851 0.7138253 -0.6783560 -2.9232347 1.2602587 0.5819901 1.3296591 -2.5326170 14 N -2.1162269 0.5526851 -0.7138253 0.6783560 -2.9232347 1.2602587 -0.5819901 1.3296591 -2.5326170 15 N -2.1162269 -0.5526851 -0.7138253 -0.6783560 -2.9232347 -1.2602587 -0.5819901 -1.3296591 -2.5326170 16 N -2.7258933 0.8331709 -0.7575301 0.8627894 -2.1502942 0.9810476 -0.7914859 0.8590639 -2.5013489 17 N -2.1699010 0.1710511 1.0050474 0.2869524 -2.0618189 -0.8963479 0.8093570 -0.9398898 -3.3847507 18 N -2.1699010 -0.1710511 -1.0050474 -0.2869524 -2.0618189 -0.8963479 -0.8093570 -0.9398898 -3.3847507 19 N -2.1699010 0.1710511 -1.0050474 0.2869524 -2.0618189 0.8963479 -0.8093570 0.9398898 -3.3847507 20 N -2.1699010 -0.1710511 1.0050474 -0.2869524 -2.0618189 0.8963479 0.8093570 0.9398898 -3.3847507 21 N -2.1699010 0.1710511 1.0050474 0.2869524 -2.0618189 -0.8963479 0.8093570 -0.9398898 -3.3847507 22 N -2.1699010 -0.1710511 -1.0050474 -0.2869524 -2.0618189 -0.8963479 -0.8093570 -0.9398898 -3.3847507 23 N -2.1699010 0.1710511 -1.0050474 0.2869524 -2.0618189 0.8963479 -0.8093570 0.9398898 -3.3847507 24 N -2.1699010 -0.1710511 1.0050474 -0.2869524 -2.0618189 0.8963479 0.8093570 0.9398898 -3.3847507 25 N -2.7258933 -0.8331709 -0.7575301 -0.8627894 -2.1502942 -0.9810476 -0.7914859 -0.8590639 -2.5013489 26 N -2.7258933 0.8331709 0.7575301 0.8627894 -2.1502942 -0.9810476 0.7914859 -0.8590639 -2.5013489 27 N -2.7258933 -0.8331709 0.7575301 -0.8627894 -2.1502942 0.9810476 0.7914859 0.8590639 -2.5013489 28 N -2.7258933 0.8331709 -0.7575301 0.8627894 -2.1502942 0.9810476 -0.7914859 0.8590639 -2.5013489 29 N -2.7258933 -0.8331709 -0.7575301 -0.8627894 -2.1502942 -0.9810476 -0.7914859 -0.8590639 -2.5013489 30 N -2.7258933 0.8331709 0.7575301 0.8627894 -2.1502942 -0.9810476 0.7914859 -0.8590639 -2.5013489 31 N -2.7258933 -0.8331709 0.7575301 -0.8627894 -2.1502942 0.9810476 0.7914859 0.8590639 -2.5013489 32 N -2.1162269 0.5526851 0.7138253 0.6783560 -2.9232347 -1.2602587 0.5819901 -1.3296591 -2.5326170 33 Sr 2.8554020 0.2404205 0.0132849 0.1654559 2.0485874 -0.1519263 0.0696371 -0.2664132 2.4478921 34 Sr 2.8554020 -0.2404205 -0.0132849 -0.1654559 2.0485874 -0.1519263 -0.0696371 -0.2664132 2.4478921 35 Sr 2.8554020 0.2404205 -0.0132849 0.1654559 2.0485874 0.1519263 -0.0696371 0.2664132 2.4478921 36 Sr 2.8554020 -0.2404205 0.0132849 -0.1654559 2.0485874 0.1519263 0.0696371 0.2664132 2.4478921 37 Sr 2.8554020 0.2404205 0.0132849 0.1654559 2.0485874 -0.1519263 0.0696371 -0.2664132 2.4478921 38 Sr 2.8554020 -0.2404205 -0.0132849 -0.1654559 2.0485874 -0.1519263 -0.0696371 -0.2664132 2.4478921 39 Sr 2.8554020 0.2404205 -0.0132849 0.1654559 2.0485874 0.1519263 -0.0696371 0.2664132 2.4478921 40 Sr 2.8554020 -0.2404205 0.0132849 -0.1654559 2.0485874 0.1519263 0.0696371 0.2664132 2.4478921 41 Sr 2.5076583 0.2795048 -0.0726165 0.3178240 2.2213533 0.1855491 -0.1810477 0.2147338 2.1655725 42 Sr 2.5076583 -0.2795048 0.0726165 -0.3178240 2.2213533 0.1855491 0.1810477 0.2147338 2.1655725 43 Sr 2.5076583 0.2795048 0.0726165 0.3178240 2.2213533 -0.1855491 0.1810477 -0.2147338 2.1655725 44 Sr 2.5076583 -0.2795048 -0.0726165 -0.3178240 2.2213533 -0.1855491 -0.1810477 -0.2147338 2.1655725 45 Sr 2.5076583 0.2795048 -0.0726165 0.3178240 2.2213533 0.1855491 -0.1810477 0.2147338 2.1655725 46 Sr 2.5076583 -0.2795048 0.0726165 -0.3178240 2.2213533 0.1855491 0.1810477 0.2147338 2.1655725 47 Sr 2.5076583 0.2795048 0.0726165 0.3178240 2.2213533 -0.1855491 0.1810477 -0.2147338 2.1655725 48 Sr 2.5076583 -0.2795048 -0.0726165 -0.3178240 2.2213533 -0.1855491 -0.1810477 -0.2147338 2.1655725 49 Sr 1.8071186 0.1259878 0.3053128 0.2893326 2.7374694 0.0913441 0.5287942 0.1127752 2.9232485 50 Sr 1.8071186 0.1259878 -0.3053128 0.2893326 2.7374694 -0.0913441 -0.5287942 -0.1127752 2.9232485 51 Sr 1.8071186 -0.1259878 -0.3053128 -0.2893326 2.7374694 0.0913441 -0.5287942 0.1127752 2.9232485 52 Sr 1.8071186 0.1259878 0.3053128 0.2893326 2.7374694 0.0913441 0.5287942 0.1127752 2.9232485 53 Sr 1.8071186 -0.1259878 0.3053128 -0.2893326 2.7374694 -0.0913441 0.5287942 -0.1127752 2.9232485 54 Sr 1.8071186 0.1259878 -0.3053128 0.2893326 2.7374694 -0.0913441 -0.5287942 -0.1127752 2.9232485 55 Sr 1.8071186 -0.1259878 -0.3053128 -0.2893326 2.7374694 0.0913441 -0.5287942 0.1127752 2.9232485 56 Sr 1.8071186 -0.1259878 0.3053128 -0.2893326 2.7374694 -0.0913441 0.5287942 -0.1127752 2.9232485 57 Mo 2.5878931 -0.0460746 -0.3728086 -0.1293864 2.4595296 0.1225432 -0.1431070 -0.1476360 2.9433806 58 Mo 2.5878931 0.0460746 0.3728086 0.1293864 2.4595296 0.1225432 0.1431070 -0.1476360 2.9433806 59 Mo 2.5878931 -0.0460746 0.3728086 -0.1293864 2.4595296 -0.1225432 0.1431070 0.1476360 2.9433806 60 Mo 2.5878931 0.0460746 -0.3728086 0.1293864 2.4595296 -0.1225432 -0.1431070 0.1476360 2.9433806 61 Mo 2.5878931 -0.0460746 -0.3728086 -0.1293864 2.4595296 0.1225432 -0.1431070 -0.1476360 2.9433806 62 Mo 2.5878931 0.0460746 0.3728086 0.1293864 2.4595296 0.1225432 0.1431070 -0.1476360 2.9433806 63 Mo 2.5878931 -0.0460746 0.3728086 -0.1293864 2.4595296 -0.1225432 0.1431070 0.1476360 2.9433806 64 Mo 2.5878931 0.0460746 -0.3728086 0.1293864 2.4595296 -0.1225432 -0.1431070 0.1476360 2.9433806 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 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: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 240 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4680), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 14), data: (524, 30) @ (30, 14) |-- (274, 258), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 10), data: (524, 26) @ (26, 10) |-- (274, 258), data: True |-- (250, 240), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 258), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 960 - Time: 1.349 Solver_block: 200 / 960 - Time: 1.194 Solver_block: 300 / 960 - Time: 1.201 Solver_block: 400 / 960 - Time: 1.204 Solver_block: 500 / 960 - Time: 1.197 Solver_block: 600 / 960 - Time: 1.196 Solver_block: 700 / 960 - Time: 1.196 Solver_block: 800 / 960 - Time: 1.181 Solver_block: 900 / 960 - Time: 1.178 Solver_block: 960 / 960 - Time: 0.817 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 12.040 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 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: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 240 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4680), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 14), data: (524, 30) @ (30, 14) |-- (274, 258), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 10), data: (524, 26) @ (26, 10) |-- (274, 258), data: True |-- (250, 240), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 258), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:09:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:09:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.646979880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.479513610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.444204550000000 Atomic positions (fractional): 1 N 0.44412713188003 0.50676078311263 0.15739588569792 14.007 2 N 0.94412713188003 0.99323921688737 0.84260411430208 14.007 3 N 0.05587286811997 0.49323921688737 0.65739588569792 14.007 4 N 0.55587286811997 0.00676078311263 0.34260411430208 14.007 5 N 0.55587286811997 0.49323921688737 0.84260411430208 14.007 6 N 0.05587286811997 0.00676078311263 0.15739588569792 14.007 7 N 0.94412713188003 0.50676078311263 0.34260411430208 14.007 8 N 0.44412713188003 0.99323921688737 0.65739588569792 14.007 9 N 0.38879827047777 0.72363540468843 0.99525123753203 14.007 10 N 0.88879827047777 0.77636459531157 0.00474876246797 14.007 11 N 0.11120172952223 0.27636459531157 0.49525123753203 14.007 12 N 0.61120172952223 0.22363540468842 0.50474876246797 14.007 13 N 0.61120172952223 0.27636459531157 0.00474876246797 14.007 14 N 0.11120172952223 0.22363540468842 0.99525123753203 14.007 15 N 0.88879827047777 0.72363540468843 0.50474876246797 14.007 16 N 0.18742363186890 0.96989042872372 0.49573030266057 14.007 17 N 0.21563098828351 0.67812066855867 0.23770030332021 14.007 18 N 0.71563098828351 0.82187933144133 0.76229969667979 14.007 19 N 0.28436901171649 0.32187933144134 0.73770030332021 14.007 20 N 0.78436901171649 0.17812066855867 0.26229969667979 14.007 21 N 0.78436901171649 0.32187933144134 0.76229969667979 14.007 22 N 0.28436901171649 0.17812066855867 0.23770030332021 14.007 23 N 0.71563098828351 0.67812066855867 0.26229969667979 14.007 24 N 0.21563098828351 0.82187933144133 0.73770030332021 14.007 25 N 0.18742363186890 0.53010957127628 0.99573030266057 14.007 26 N 0.68742363186890 0.96989042872372 0.00426969733943 14.007 27 N 0.31257636813110 0.46989042872372 0.49573030266057 14.007 28 N 0.81257636813110 0.03010957127628 0.50426969733943 14.007 29 N 0.81257636813110 0.46989042872372 0.00426969733943 14.007 30 N 0.31257636813110 0.03010957127628 0.99573030266057 14.007 31 N 0.68742363186890 0.53010957127628 0.50426969733943 14.007 32 N 0.38879827047777 0.77636459531157 0.49525123753203 14.007 33 Sr 0.97361267477675 0.60314219709039 0.12618994264465 87.620 34 Sr 0.47361267477675 0.89685780290961 0.87381005735535 87.620 35 Sr 0.52638732522325 0.39685780290961 0.62618994264465 87.620 36 Sr 0.02638732522325 0.10314219709039 0.37381005735535 87.620 37 Sr 0.02638732522325 0.39685780290961 0.87381005735535 87.620 38 Sr 0.52638732522325 0.10314219709039 0.12618994264465 87.620 39 Sr 0.47361267477675 0.60314219709039 0.37381005735535 87.620 40 Sr 0.97361267477675 0.89685780290961 0.62618994264465 87.620 41 Sr 0.63453888444702 0.64546155005760 0.02651640745874 87.620 42 Sr 0.13453888444702 0.85453844994240 0.97348359254127 87.620 43 Sr 0.86546111555298 0.35453844994240 0.52651640745873 87.620 44 Sr 0.36546111555298 0.14546155005760 0.47348359254126 87.620 45 Sr 0.36546111555298 0.35453844994240 0.97348359254127 87.620 46 Sr 0.86546111555298 0.14546155005760 0.02651640745874 87.620 47 Sr 0.13453888444702 0.64546155005760 0.47348359254126 87.620 48 Sr 0.63453888444702 0.85453844994240 0.52651640745873 87.620 49 Sr 0.30701663668985 0.88439667655208 0.28870451560381 87.620 50 Sr 0.80701663668985 0.88439667655208 0.21129548439619 87.620 51 Sr 0.19298336331015 0.38439667655208 0.28870451560381 87.620 52 Sr 0.69298336331015 0.11560332344792 0.71129548439619 87.620 53 Sr 0.69298336331015 0.38439667655208 0.21129548439619 87.620 54 Sr 0.19298336331015 0.11560332344792 0.78870451560381 87.620 55 Sr 0.80701663668985 0.61560332344792 0.71129548439619 87.620 56 Sr 0.30701663668985 0.61560332344792 0.78870451560381 87.620 57 Mo 0.31032391074151 0.61194135191306 0.10030440040023 95.960 58 Mo 0.81032391074151 0.88805864808694 0.89969559959977 95.960 59 Mo 0.18967608925849 0.38805864808694 0.60030440040023 95.960 60 Mo 0.68967608925849 0.11194135191306 0.39969559959977 95.960 61 Mo 0.68967608925849 0.38805864808694 0.89969559959977 95.960 62 Mo 0.18967608925849 0.11194135191306 0.10030440040023 95.960 63 Mo 0.81032391074151 0.61194135191306 0.39969559959977 95.960 64 Mo 0.31032391074151 0.88805864808694 0.60030440040023 95.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.293959760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.479513610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.444204550000000 Atomic positions (fractional): 1 N 0.22206356594001 0.50676078311263 0.15739588569792 14.007 > 1 2 N 0.72206356594001 0.50676078311263 0.15739588569792 14.007 > 1 3 N 0.47206356594001 0.99323921688737 0.84260411430208 14.007 > 3 4 N 0.97206356594001 0.99323921688737 0.84260411430208 14.007 > 3 5 N 0.02793643405999 0.49323921688737 0.65739588569792 14.007 > 5 6 N 0.52793643405999 0.49323921688737 0.65739588569792 14.007 > 5 7 N 0.27793643405999 0.00676078311263 0.34260411430208 14.007 > 7 8 N 0.77793643405999 0.00676078311263 0.34260411430208 14.007 > 7 9 N 0.27793643405999 0.49323921688737 0.84260411430208 14.007 > 9 10 N 0.77793643405999 0.49323921688737 0.84260411430208 14.007 > 9 11 N 0.02793643405999 0.00676078311263 0.15739588569792 14.007 > 11 12 N 0.52793643405999 0.00676078311263 0.15739588569792 14.007 > 11 13 N 0.47206356594001 0.50676078311263 0.34260411430208 14.007 > 13 14 N 0.97206356594001 0.50676078311263 0.34260411430208 14.007 > 13 15 N 0.22206356594001 0.99323921688737 0.65739588569792 14.007 > 15 16 N 0.72206356594001 0.99323921688737 0.65739588569792 14.007 > 15 17 N 0.19439913523889 0.72363540468843 0.99525123753203 14.007 > 17 18 N 0.69439913523889 0.72363540468843 0.99525123753203 14.007 > 17 19 N 0.44439913523889 0.77636459531157 0.00474876246797 14.007 > 19 20 N 0.94439913523889 0.77636459531157 0.00474876246797 14.007 > 19 21 N 0.05560086476111 0.27636459531157 0.49525123753203 14.007 > 21 22 N 0.55560086476111 0.27636459531157 0.49525123753203 14.007 > 21 23 N 0.30560086476111 0.22363540468842 0.50474876246797 14.007 > 23 24 N 0.80560086476111 0.22363540468842 0.50474876246797 14.007 > 23 25 N 0.30560086476111 0.27636459531157 0.00474876246797 14.007 > 25 26 N 0.80560086476111 0.27636459531157 0.00474876246797 14.007 > 25 27 N 0.05560086476111 0.22363540468842 0.99525123753203 14.007 > 27 28 N 0.55560086476111 0.22363540468842 0.99525123753203 14.007 > 27 29 N 0.44439913523889 0.72363540468843 0.50474876246797 14.007 > 29 30 N 0.94439913523889 0.72363540468843 0.50474876246797 14.007 > 29 31 N 0.09371181593445 0.96989042872372 0.49573030266057 14.007 > 31 32 N 0.59371181593445 0.96989042872372 0.49573030266057 14.007 > 31 33 N 0.10781549414175 0.67812066855867 0.23770030332021 14.007 > 33 34 N 0.60781549414175 0.67812066855867 0.23770030332021 14.007 > 33 35 N 0.35781549414176 0.82187933144133 0.76229969667979 14.007 > 35 36 N 0.85781549414176 0.82187933144133 0.76229969667979 14.007 > 35 37 N 0.14218450585824 0.32187933144134 0.73770030332021 14.007 > 37 38 N 0.64218450585824 0.32187933144134 0.73770030332021 14.007 > 37 39 N 0.39218450585824 0.17812066855867 0.26229969667979 14.007 > 39 40 N 0.89218450585824 0.17812066855867 0.26229969667979 14.007 > 39 41 N 0.39218450585824 0.32187933144134 0.76229969667979 14.007 > 41 42 N 0.89218450585824 0.32187933144134 0.76229969667979 14.007 > 41 43 N 0.14218450585824 0.17812066855867 0.23770030332021 14.007 > 43 44 N 0.64218450585824 0.17812066855867 0.23770030332021 14.007 > 43 45 N 0.35781549414176 0.67812066855867 0.26229969667979 14.007 > 45 46 N 0.85781549414176 0.67812066855867 0.26229969667979 14.007 > 45 47 N 0.10781549414175 0.82187933144133 0.73770030332021 14.007 > 47 48 N 0.60781549414175 0.82187933144133 0.73770030332021 14.007 > 47 49 N 0.09371181593445 0.53010957127628 0.99573030266057 14.007 > 49 50 N 0.59371181593445 0.53010957127628 0.99573030266057 14.007 > 49 51 N 0.34371181593445 0.96989042872372 0.00426969733943 14.007 > 51 52 N 0.84371181593445 0.96989042872372 0.00426969733943 14.007 > 51 53 N 0.15628818406555 0.46989042872372 0.49573030266057 14.007 > 53 54 N 0.65628818406555 0.46989042872372 0.49573030266057 14.007 > 53 55 N 0.40628818406555 0.03010957127628 0.50426969733943 14.007 > 55 56 N 0.90628818406555 0.03010957127628 0.50426969733943 14.007 > 55 57 N 0.40628818406555 0.46989042872372 0.00426969733943 14.007 > 57 58 N 0.90628818406555 0.46989042872372 0.00426969733943 14.007 > 57 59 N 0.15628818406555 0.03010957127628 0.99573030266057 14.007 > 59 60 N 0.65628818406555 0.03010957127628 0.99573030266057 14.007 > 59 61 N 0.34371181593445 0.53010957127628 0.50426969733943 14.007 > 61 62 N 0.84371181593445 0.53010957127628 0.50426969733943 14.007 > 61 63 N 0.19439913523889 0.77636459531157 0.49525123753203 14.007 > 63 64 N 0.69439913523889 0.77636459531157 0.49525123753203 14.007 > 63 65 Sr 0.48680633738837 0.60314219709039 0.12618994264465 87.620 > 65 66 Sr 0.98680633738837 0.60314219709039 0.12618994264465 87.620 > 65 67 Sr 0.23680633738837 0.89685780290961 0.87381005735535 87.620 > 67 68 Sr 0.73680633738837 0.89685780290961 0.87381005735535 87.620 > 67 69 Sr 0.26319366261163 0.39685780290961 0.62618994264465 87.620 > 69 70 Sr 0.76319366261163 0.39685780290961 0.62618994264465 87.620 > 69 71 Sr 0.01319366261163 0.10314219709039 0.37381005735535 87.620 > 71 72 Sr 0.51319366261163 0.10314219709039 0.37381005735535 87.620 > 71 73 Sr 0.01319366261163 0.39685780290961 0.87381005735535 87.620 > 73 74 Sr 0.51319366261163 0.39685780290961 0.87381005735535 87.620 > 73 75 Sr 0.26319366261163 0.10314219709039 0.12618994264465 87.620 > 75 76 Sr 0.76319366261163 0.10314219709039 0.12618994264465 87.620 > 75 77 Sr 0.23680633738837 0.60314219709039 0.37381005735535 87.620 > 77 78 Sr 0.73680633738837 0.60314219709039 0.37381005735535 87.620 > 77 79 Sr 0.48680633738837 0.89685780290961 0.62618994264465 87.620 > 79 80 Sr 0.98680633738837 0.89685780290961 0.62618994264465 87.620 > 79 81 Sr 0.31726944222351 0.64546155005760 0.02651640745874 87.620 > 81 82 Sr 0.81726944222351 0.64546155005760 0.02651640745874 87.620 > 81 83 Sr 0.06726944222351 0.85453844994240 0.97348359254127 87.620 > 83 84 Sr 0.56726944222351 0.85453844994240 0.97348359254127 87.620 > 83 85 Sr 0.43273055777649 0.35453844994240 0.52651640745873 87.620 > 85 86 Sr 0.93273055777649 0.35453844994240 0.52651640745873 87.620 > 85 87 Sr 0.18273055777649 0.14546155005760 0.47348359254126 87.620 > 87 88 Sr 0.68273055777649 0.14546155005760 0.47348359254126 87.620 > 87 89 Sr 0.18273055777649 0.35453844994240 0.97348359254127 87.620 > 89 90 Sr 0.68273055777649 0.35453844994240 0.97348359254127 87.620 > 89 91 Sr 0.43273055777649 0.14546155005760 0.02651640745874 87.620 > 91 92 Sr 0.93273055777649 0.14546155005760 0.02651640745874 87.620 > 91 93 Sr 0.06726944222351 0.64546155005760 0.47348359254126 87.620 > 93 94 Sr 0.56726944222351 0.64546155005760 0.47348359254126 87.620 > 93 95 Sr 0.31726944222351 0.85453844994240 0.52651640745873 87.620 > 95 96 Sr 0.81726944222351 0.85453844994240 0.52651640745873 87.620 > 95 97 Sr 0.15350831834492 0.88439667655208 0.28870451560381 87.620 > 97 98 Sr 0.65350831834492 0.88439667655208 0.28870451560381 87.620 > 97 99 Sr 0.40350831834492 0.88439667655208 0.21129548439619 87.620 > 99 100 Sr 0.90350831834492 0.88439667655208 0.21129548439619 87.620 > 99 101 Sr 0.09649168165508 0.38439667655208 0.28870451560381 87.620 > 101 102 Sr 0.59649168165508 0.38439667655208 0.28870451560381 87.620 > 101 103 Sr 0.34649168165508 0.11560332344792 0.71129548439619 87.620 > 103 104 Sr 0.84649168165508 0.11560332344792 0.71129548439619 87.620 > 103 105 Sr 0.34649168165508 0.38439667655208 0.21129548439619 87.620 > 105 106 Sr 0.84649168165508 0.38439667655208 0.21129548439619 87.620 > 105 107 Sr 0.09649168165508 0.11560332344792 0.78870451560381 87.620 > 107 108 Sr 0.59649168165508 0.11560332344792 0.78870451560381 87.620 > 107 109 Sr 0.40350831834492 0.61560332344792 0.71129548439619 87.620 > 109 110 Sr 0.90350831834492 0.61560332344792 0.71129548439619 87.620 > 109 111 Sr 0.15350831834492 0.61560332344792 0.78870451560381 87.620 > 111 112 Sr 0.65350831834492 0.61560332344792 0.78870451560381 87.620 > 111 113 Mo 0.15516195537075 0.61194135191306 0.10030440040023 95.960 > 113 114 Mo 0.65516195537075 0.61194135191306 0.10030440040023 95.960 > 113 115 Mo 0.40516195537075 0.88805864808694 0.89969559959977 95.960 > 115 116 Mo 0.90516195537075 0.88805864808694 0.89969559959977 95.960 > 115 117 Mo 0.09483804462925 0.38805864808694 0.60030440040023 95.960 > 117 118 Mo 0.59483804462925 0.38805864808694 0.60030440040023 95.960 > 117 119 Mo 0.34483804462925 0.11194135191306 0.39969559959977 95.960 > 119 120 Mo 0.84483804462925 0.11194135191306 0.39969559959977 95.960 > 119 121 Mo 0.34483804462925 0.38805864808694 0.89969559959977 95.960 > 121 122 Mo 0.84483804462925 0.38805864808694 0.89969559959977 95.960 > 121 123 Mo 0.09483804462925 0.11194135191306 0.10030440040023 95.960 > 123 124 Mo 0.59483804462925 0.11194135191306 0.10030440040023 95.960 > 123 125 Mo 0.40516195537075 0.61194135191306 0.39969559959977 95.960 > 125 126 Mo 0.90516195537075 0.61194135191306 0.39969559959977 95.960 > 125 127 Mo 0.15516195537075 0.88805864808694 0.60030440040023 95.960 > 127 128 Mo 0.65516195537075 0.88805864808694 0.60030440040023 95.960 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3553913 0.0000000 0.0000000 0.0000000 5.3628237 0.0000000 0.0000000 0.0000000 5.6992786 -------------------------- Born effective charges -------------------------- 1 N -2.7460508 0.8864634 -0.3520065 1.1459183 -2.3315919 0.1799093 -0.7282059 0.2517760 -2.0613771 2 N -2.7460508 -0.8864634 0.3520065 -1.1459183 -2.3315919 0.1799093 0.7282059 0.2517760 -2.0613771 3 N -2.7460508 0.8864634 0.3520065 1.1459183 -2.3315919 -0.1799093 0.7282059 -0.2517760 -2.0613771 4 N -2.7460508 -0.8864634 -0.3520065 -1.1459183 -2.3315919 -0.1799093 -0.7282059 -0.2517760 -2.0613771 5 N -2.7460508 0.8864634 -0.3520065 1.1459183 -2.3315919 0.1799093 -0.7282059 0.2517760 -2.0613771 6 N -2.7460508 -0.8864634 0.3520065 -1.1459183 -2.3315919 0.1799093 0.7282059 0.2517760 -2.0613771 7 N -2.7460508 0.8864634 0.3520065 1.1459183 -2.3315919 -0.1799093 0.7282059 -0.2517760 -2.0613771 8 N -2.7460508 -0.8864634 -0.3520065 -1.1459183 -2.3315919 -0.1799093 -0.7282059 -0.2517760 -2.0613771 9 N -2.1162269 -0.5526851 0.7138253 -0.6783560 -2.9232347 1.2602587 0.5819901 1.3296591 -2.5326170 10 N -2.1162269 0.5526851 -0.7138253 0.6783560 -2.9232347 1.2602587 -0.5819901 1.3296591 -2.5326170 11 N -2.1162269 -0.5526851 -0.7138253 -0.6783560 -2.9232347 -1.2602587 -0.5819901 -1.3296591 -2.5326170 12 N -2.1162269 0.5526851 0.7138253 0.6783560 -2.9232347 -1.2602587 0.5819901 -1.3296591 -2.5326170 13 N -2.1162269 -0.5526851 0.7138253 -0.6783560 -2.9232347 1.2602587 0.5819901 1.3296591 -2.5326170 14 N -2.1162269 0.5526851 -0.7138253 0.6783560 -2.9232347 1.2602587 -0.5819901 1.3296591 -2.5326170 15 N -2.1162269 -0.5526851 -0.7138253 -0.6783560 -2.9232347 -1.2602587 -0.5819901 -1.3296591 -2.5326170 16 N -2.7258933 0.8331709 -0.7575301 0.8627894 -2.1502942 0.9810476 -0.7914859 0.8590639 -2.5013489 17 N -2.1699010 0.1710511 1.0050474 0.2869524 -2.0618189 -0.8963479 0.8093570 -0.9398898 -3.3847507 18 N -2.1699010 -0.1710511 -1.0050474 -0.2869524 -2.0618189 -0.8963479 -0.8093570 -0.9398898 -3.3847507 19 N -2.1699010 0.1710511 -1.0050474 0.2869524 -2.0618189 0.8963479 -0.8093570 0.9398898 -3.3847507 20 N -2.1699010 -0.1710511 1.0050474 -0.2869524 -2.0618189 0.8963479 0.8093570 0.9398898 -3.3847507 21 N -2.1699010 0.1710511 1.0050474 0.2869524 -2.0618189 -0.8963479 0.8093570 -0.9398898 -3.3847507 22 N -2.1699010 -0.1710511 -1.0050474 -0.2869524 -2.0618189 -0.8963479 -0.8093570 -0.9398898 -3.3847507 23 N -2.1699010 0.1710511 -1.0050474 0.2869524 -2.0618189 0.8963479 -0.8093570 0.9398898 -3.3847507 24 N -2.1699010 -0.1710511 1.0050474 -0.2869524 -2.0618189 0.8963479 0.8093570 0.9398898 -3.3847507 25 N -2.7258933 -0.8331709 -0.7575301 -0.8627894 -2.1502942 -0.9810476 -0.7914859 -0.8590639 -2.5013489 26 N -2.7258933 0.8331709 0.7575301 0.8627894 -2.1502942 -0.9810476 0.7914859 -0.8590639 -2.5013489 27 N -2.7258933 -0.8331709 0.7575301 -0.8627894 -2.1502942 0.9810476 0.7914859 0.8590639 -2.5013489 28 N -2.7258933 0.8331709 -0.7575301 0.8627894 -2.1502942 0.9810476 -0.7914859 0.8590639 -2.5013489 29 N -2.7258933 -0.8331709 -0.7575301 -0.8627894 -2.1502942 -0.9810476 -0.7914859 -0.8590639 -2.5013489 30 N -2.7258933 0.8331709 0.7575301 0.8627894 -2.1502942 -0.9810476 0.7914859 -0.8590639 -2.5013489 31 N -2.7258933 -0.8331709 0.7575301 -0.8627894 -2.1502942 0.9810476 0.7914859 0.8590639 -2.5013489 32 N -2.1162269 0.5526851 0.7138253 0.6783560 -2.9232347 -1.2602587 0.5819901 -1.3296591 -2.5326170 33 Sr 2.8554020 0.2404205 0.0132849 0.1654559 2.0485874 -0.1519263 0.0696371 -0.2664132 2.4478921 34 Sr 2.8554020 -0.2404205 -0.0132849 -0.1654559 2.0485874 -0.1519263 -0.0696371 -0.2664132 2.4478921 35 Sr 2.8554020 0.2404205 -0.0132849 0.1654559 2.0485874 0.1519263 -0.0696371 0.2664132 2.4478921 36 Sr 2.8554020 -0.2404205 0.0132849 -0.1654559 2.0485874 0.1519263 0.0696371 0.2664132 2.4478921 37 Sr 2.8554020 0.2404205 0.0132849 0.1654559 2.0485874 -0.1519263 0.0696371 -0.2664132 2.4478921 38 Sr 2.8554020 -0.2404205 -0.0132849 -0.1654559 2.0485874 -0.1519263 -0.0696371 -0.2664132 2.4478921 39 Sr 2.8554020 0.2404205 -0.0132849 0.1654559 2.0485874 0.1519263 -0.0696371 0.2664132 2.4478921 40 Sr 2.8554020 -0.2404205 0.0132849 -0.1654559 2.0485874 0.1519263 0.0696371 0.2664132 2.4478921 41 Sr 2.5076583 0.2795048 -0.0726165 0.3178240 2.2213533 0.1855491 -0.1810477 0.2147338 2.1655725 42 Sr 2.5076583 -0.2795048 0.0726165 -0.3178240 2.2213533 0.1855491 0.1810477 0.2147338 2.1655725 43 Sr 2.5076583 0.2795048 0.0726165 0.3178240 2.2213533 -0.1855491 0.1810477 -0.2147338 2.1655725 44 Sr 2.5076583 -0.2795048 -0.0726165 -0.3178240 2.2213533 -0.1855491 -0.1810477 -0.2147338 2.1655725 45 Sr 2.5076583 0.2795048 -0.0726165 0.3178240 2.2213533 0.1855491 -0.1810477 0.2147338 2.1655725 46 Sr 2.5076583 -0.2795048 0.0726165 -0.3178240 2.2213533 0.1855491 0.1810477 0.2147338 2.1655725 47 Sr 2.5076583 0.2795048 0.0726165 0.3178240 2.2213533 -0.1855491 0.1810477 -0.2147338 2.1655725 48 Sr 2.5076583 -0.2795048 -0.0726165 -0.3178240 2.2213533 -0.1855491 -0.1810477 -0.2147338 2.1655725 49 Sr 1.8071186 0.1259878 0.3053128 0.2893326 2.7374694 0.0913441 0.5287942 0.1127752 2.9232485 50 Sr 1.8071186 0.1259878 -0.3053128 0.2893326 2.7374694 -0.0913441 -0.5287942 -0.1127752 2.9232485 51 Sr 1.8071186 -0.1259878 -0.3053128 -0.2893326 2.7374694 0.0913441 -0.5287942 0.1127752 2.9232485 52 Sr 1.8071186 0.1259878 0.3053128 0.2893326 2.7374694 0.0913441 0.5287942 0.1127752 2.9232485 53 Sr 1.8071186 -0.1259878 0.3053128 -0.2893326 2.7374694 -0.0913441 0.5287942 -0.1127752 2.9232485 54 Sr 1.8071186 0.1259878 -0.3053128 0.2893326 2.7374694 -0.0913441 -0.5287942 -0.1127752 2.9232485 55 Sr 1.8071186 -0.1259878 -0.3053128 -0.2893326 2.7374694 0.0913441 -0.5287942 0.1127752 2.9232485 56 Sr 1.8071186 -0.1259878 0.3053128 -0.2893326 2.7374694 -0.0913441 0.5287942 -0.1127752 2.9232485 57 Mo 2.5878931 -0.0460746 -0.3728086 -0.1293864 2.4595296 0.1225432 -0.1431070 -0.1476360 2.9433806 58 Mo 2.5878931 0.0460746 0.3728086 0.1293864 2.4595296 0.1225432 0.1431070 -0.1476360 2.9433806 59 Mo 2.5878931 -0.0460746 0.3728086 -0.1293864 2.4595296 -0.1225432 0.1431070 0.1476360 2.9433806 60 Mo 2.5878931 0.0460746 -0.3728086 0.1293864 2.4595296 -0.1225432 -0.1431070 0.1476360 2.9433806 61 Mo 2.5878931 -0.0460746 -0.3728086 -0.1293864 2.4595296 0.1225432 -0.1431070 -0.1476360 2.9433806 62 Mo 2.5878931 0.0460746 0.3728086 0.1293864 2.4595296 0.1225432 0.1431070 -0.1476360 2.9433806 63 Mo 2.5878931 -0.0460746 0.3728086 -0.1293864 2.4595296 -0.1225432 0.1431070 0.1476360 2.9433806 64 Mo 2.5878931 0.0460746 -0.3728086 0.1293864 2.4595296 -0.1225432 -0.1431070 0.1476360 2.9433806 ---------------------------------------------------------------------------- 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[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 31, 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, 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 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) 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 09:09:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:09:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.646979880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.479513610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.444204550000000 Atomic positions (fractional): 1 N 0.44412713188003 0.50676078311263 0.15739588569792 14.007 2 N 0.94412713188003 0.99323921688737 0.84260411430208 14.007 3 N 0.05587286811997 0.49323921688737 0.65739588569792 14.007 4 N 0.55587286811997 0.00676078311263 0.34260411430208 14.007 5 N 0.55587286811997 0.49323921688737 0.84260411430208 14.007 6 N 0.05587286811997 0.00676078311263 0.15739588569792 14.007 7 N 0.94412713188003 0.50676078311263 0.34260411430208 14.007 8 N 0.44412713188003 0.99323921688737 0.65739588569792 14.007 9 N 0.38879827047777 0.72363540468843 0.99525123753203 14.007 10 N 0.88879827047777 0.77636459531157 0.00474876246797 14.007 11 N 0.11120172952223 0.27636459531157 0.49525123753203 14.007 12 N 0.61120172952223 0.22363540468842 0.50474876246797 14.007 13 N 0.61120172952223 0.27636459531157 0.00474876246797 14.007 14 N 0.11120172952223 0.22363540468842 0.99525123753203 14.007 15 N 0.88879827047777 0.72363540468843 0.50474876246797 14.007 16 N 0.18742363186890 0.96989042872372 0.49573030266057 14.007 17 N 0.21563098828351 0.67812066855867 0.23770030332021 14.007 18 N 0.71563098828351 0.82187933144133 0.76229969667979 14.007 19 N 0.28436901171649 0.32187933144134 0.73770030332021 14.007 20 N 0.78436901171649 0.17812066855867 0.26229969667979 14.007 21 N 0.78436901171649 0.32187933144134 0.76229969667979 14.007 22 N 0.28436901171649 0.17812066855867 0.23770030332021 14.007 23 N 0.71563098828351 0.67812066855867 0.26229969667979 14.007 24 N 0.21563098828351 0.82187933144133 0.73770030332021 14.007 25 N 0.18742363186890 0.53010957127628 0.99573030266057 14.007 26 N 0.68742363186890 0.96989042872372 0.00426969733943 14.007 27 N 0.31257636813110 0.46989042872372 0.49573030266057 14.007 28 N 0.81257636813110 0.03010957127628 0.50426969733943 14.007 29 N 0.81257636813110 0.46989042872372 0.00426969733943 14.007 30 N 0.31257636813110 0.03010957127628 0.99573030266057 14.007 31 N 0.68742363186890 0.53010957127628 0.50426969733943 14.007 32 N 0.38879827047777 0.77636459531157 0.49525123753203 14.007 33 Sr 0.97361267477675 0.60314219709039 0.12618994264465 87.620 34 Sr 0.47361267477675 0.89685780290961 0.87381005735535 87.620 35 Sr 0.52638732522325 0.39685780290961 0.62618994264465 87.620 36 Sr 0.02638732522325 0.10314219709039 0.37381005735535 87.620 37 Sr 0.02638732522325 0.39685780290961 0.87381005735535 87.620 38 Sr 0.52638732522325 0.10314219709039 0.12618994264465 87.620 39 Sr 0.47361267477675 0.60314219709039 0.37381005735535 87.620 40 Sr 0.97361267477675 0.89685780290961 0.62618994264465 87.620 41 Sr 0.63453888444702 0.64546155005760 0.02651640745874 87.620 42 Sr 0.13453888444702 0.85453844994240 0.97348359254127 87.620 43 Sr 0.86546111555298 0.35453844994240 0.52651640745873 87.620 44 Sr 0.36546111555298 0.14546155005760 0.47348359254126 87.620 45 Sr 0.36546111555298 0.35453844994240 0.97348359254127 87.620 46 Sr 0.86546111555298 0.14546155005760 0.02651640745874 87.620 47 Sr 0.13453888444702 0.64546155005760 0.47348359254126 87.620 48 Sr 0.63453888444702 0.85453844994240 0.52651640745873 87.620 49 Sr 0.30701663668985 0.88439667655208 0.28870451560381 87.620 50 Sr 0.80701663668985 0.88439667655208 0.21129548439619 87.620 51 Sr 0.19298336331015 0.38439667655208 0.28870451560381 87.620 52 Sr 0.69298336331015 0.11560332344792 0.71129548439619 87.620 53 Sr 0.69298336331015 0.38439667655208 0.21129548439619 87.620 54 Sr 0.19298336331015 0.11560332344792 0.78870451560381 87.620 55 Sr 0.80701663668985 0.61560332344792 0.71129548439619 87.620 56 Sr 0.30701663668985 0.61560332344792 0.78870451560381 87.620 57 Mo 0.31032391074151 0.61194135191306 0.10030440040023 95.960 58 Mo 0.81032391074151 0.88805864808694 0.89969559959977 95.960 59 Mo 0.18967608925849 0.38805864808694 0.60030440040023 95.960 60 Mo 0.68967608925849 0.11194135191306 0.39969559959977 95.960 61 Mo 0.68967608925849 0.38805864808694 0.89969559959977 95.960 62 Mo 0.18967608925849 0.11194135191306 0.10030440040023 95.960 63 Mo 0.81032391074151 0.61194135191306 0.39969559959977 95.960 64 Mo 0.31032391074151 0.88805864808694 0.60030440040023 95.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.293959760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.479513610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.444204550000000 Atomic positions (fractional): 1 N 0.22206356594001 0.50676078311263 0.15739588569792 14.007 > 1 2 N 0.72206356594001 0.50676078311263 0.15739588569792 14.007 > 1 3 N 0.47206356594001 0.99323921688737 0.84260411430208 14.007 > 3 4 N 0.97206356594001 0.99323921688737 0.84260411430208 14.007 > 3 5 N 0.02793643405999 0.49323921688737 0.65739588569792 14.007 > 5 6 N 0.52793643405999 0.49323921688737 0.65739588569792 14.007 > 5 7 N 0.27793643405999 0.00676078311263 0.34260411430208 14.007 > 7 8 N 0.77793643405999 0.00676078311263 0.34260411430208 14.007 > 7 9 N 0.27793643405999 0.49323921688737 0.84260411430208 14.007 > 9 10 N 0.77793643405999 0.49323921688737 0.84260411430208 14.007 > 9 11 N 0.02793643405999 0.00676078311263 0.15739588569792 14.007 > 11 12 N 0.52793643405999 0.00676078311263 0.15739588569792 14.007 > 11 13 N 0.47206356594001 0.50676078311263 0.34260411430208 14.007 > 13 14 N 0.97206356594001 0.50676078311263 0.34260411430208 14.007 > 13 15 N 0.22206356594001 0.99323921688737 0.65739588569792 14.007 > 15 16 N 0.72206356594001 0.99323921688737 0.65739588569792 14.007 > 15 17 N 0.19439913523889 0.72363540468843 0.99525123753203 14.007 > 17 18 N 0.69439913523889 0.72363540468843 0.99525123753203 14.007 > 17 19 N 0.44439913523889 0.77636459531157 0.00474876246797 14.007 > 19 20 N 0.94439913523889 0.77636459531157 0.00474876246797 14.007 > 19 21 N 0.05560086476111 0.27636459531157 0.49525123753203 14.007 > 21 22 N 0.55560086476111 0.27636459531157 0.49525123753203 14.007 > 21 23 N 0.30560086476111 0.22363540468842 0.50474876246797 14.007 > 23 24 N 0.80560086476111 0.22363540468842 0.50474876246797 14.007 > 23 25 N 0.30560086476111 0.27636459531157 0.00474876246797 14.007 > 25 26 N 0.80560086476111 0.27636459531157 0.00474876246797 14.007 > 25 27 N 0.05560086476111 0.22363540468842 0.99525123753203 14.007 > 27 28 N 0.55560086476111 0.22363540468842 0.99525123753203 14.007 > 27 29 N 0.44439913523889 0.72363540468843 0.50474876246797 14.007 > 29 30 N 0.94439913523889 0.72363540468843 0.50474876246797 14.007 > 29 31 N 0.09371181593445 0.96989042872372 0.49573030266057 14.007 > 31 32 N 0.59371181593445 0.96989042872372 0.49573030266057 14.007 > 31 33 N 0.10781549414175 0.67812066855867 0.23770030332021 14.007 > 33 34 N 0.60781549414175 0.67812066855867 0.23770030332021 14.007 > 33 35 N 0.35781549414176 0.82187933144133 0.76229969667979 14.007 > 35 36 N 0.85781549414176 0.82187933144133 0.76229969667979 14.007 > 35 37 N 0.14218450585824 0.32187933144134 0.73770030332021 14.007 > 37 38 N 0.64218450585824 0.32187933144134 0.73770030332021 14.007 > 37 39 N 0.39218450585824 0.17812066855867 0.26229969667979 14.007 > 39 40 N 0.89218450585824 0.17812066855867 0.26229969667979 14.007 > 39 41 N 0.39218450585824 0.32187933144134 0.76229969667979 14.007 > 41 42 N 0.89218450585824 0.32187933144134 0.76229969667979 14.007 > 41 43 N 0.14218450585824 0.17812066855867 0.23770030332021 14.007 > 43 44 N 0.64218450585824 0.17812066855867 0.23770030332021 14.007 > 43 45 N 0.35781549414176 0.67812066855867 0.26229969667979 14.007 > 45 46 N 0.85781549414176 0.67812066855867 0.26229969667979 14.007 > 45 47 N 0.10781549414175 0.82187933144133 0.73770030332021 14.007 > 47 48 N 0.60781549414175 0.82187933144133 0.73770030332021 14.007 > 47 49 N 0.09371181593445 0.53010957127628 0.99573030266057 14.007 > 49 50 N 0.59371181593445 0.53010957127628 0.99573030266057 14.007 > 49 51 N 0.34371181593445 0.96989042872372 0.00426969733943 14.007 > 51 52 N 0.84371181593445 0.96989042872372 0.00426969733943 14.007 > 51 53 N 0.15628818406555 0.46989042872372 0.49573030266057 14.007 > 53 54 N 0.65628818406555 0.46989042872372 0.49573030266057 14.007 > 53 55 N 0.40628818406555 0.03010957127628 0.50426969733943 14.007 > 55 56 N 0.90628818406555 0.03010957127628 0.50426969733943 14.007 > 55 57 N 0.40628818406555 0.46989042872372 0.00426969733943 14.007 > 57 58 N 0.90628818406555 0.46989042872372 0.00426969733943 14.007 > 57 59 N 0.15628818406555 0.03010957127628 0.99573030266057 14.007 > 59 60 N 0.65628818406555 0.03010957127628 0.99573030266057 14.007 > 59 61 N 0.34371181593445 0.53010957127628 0.50426969733943 14.007 > 61 62 N 0.84371181593445 0.53010957127628 0.50426969733943 14.007 > 61 63 N 0.19439913523889 0.77636459531157 0.49525123753203 14.007 > 63 64 N 0.69439913523889 0.77636459531157 0.49525123753203 14.007 > 63 65 Sr 0.48680633738837 0.60314219709039 0.12618994264465 87.620 > 65 66 Sr 0.98680633738837 0.60314219709039 0.12618994264465 87.620 > 65 67 Sr 0.23680633738837 0.89685780290961 0.87381005735535 87.620 > 67 68 Sr 0.73680633738837 0.89685780290961 0.87381005735535 87.620 > 67 69 Sr 0.26319366261163 0.39685780290961 0.62618994264465 87.620 > 69 70 Sr 0.76319366261163 0.39685780290961 0.62618994264465 87.620 > 69 71 Sr 0.01319366261163 0.10314219709039 0.37381005735535 87.620 > 71 72 Sr 0.51319366261163 0.10314219709039 0.37381005735535 87.620 > 71 73 Sr 0.01319366261163 0.39685780290961 0.87381005735535 87.620 > 73 74 Sr 0.51319366261163 0.39685780290961 0.87381005735535 87.620 > 73 75 Sr 0.26319366261163 0.10314219709039 0.12618994264465 87.620 > 75 76 Sr 0.76319366261163 0.10314219709039 0.12618994264465 87.620 > 75 77 Sr 0.23680633738837 0.60314219709039 0.37381005735535 87.620 > 77 78 Sr 0.73680633738837 0.60314219709039 0.37381005735535 87.620 > 77 79 Sr 0.48680633738837 0.89685780290961 0.62618994264465 87.620 > 79 80 Sr 0.98680633738837 0.89685780290961 0.62618994264465 87.620 > 79 81 Sr 0.31726944222351 0.64546155005760 0.02651640745874 87.620 > 81 82 Sr 0.81726944222351 0.64546155005760 0.02651640745874 87.620 > 81 83 Sr 0.06726944222351 0.85453844994240 0.97348359254127 87.620 > 83 84 Sr 0.56726944222351 0.85453844994240 0.97348359254127 87.620 > 83 85 Sr 0.43273055777649 0.35453844994240 0.52651640745873 87.620 > 85 86 Sr 0.93273055777649 0.35453844994240 0.52651640745873 87.620 > 85 87 Sr 0.18273055777649 0.14546155005760 0.47348359254126 87.620 > 87 88 Sr 0.68273055777649 0.14546155005760 0.47348359254126 87.620 > 87 89 Sr 0.18273055777649 0.35453844994240 0.97348359254127 87.620 > 89 90 Sr 0.68273055777649 0.35453844994240 0.97348359254127 87.620 > 89 91 Sr 0.43273055777649 0.14546155005760 0.02651640745874 87.620 > 91 92 Sr 0.93273055777649 0.14546155005760 0.02651640745874 87.620 > 91 93 Sr 0.06726944222351 0.64546155005760 0.47348359254126 87.620 > 93 94 Sr 0.56726944222351 0.64546155005760 0.47348359254126 87.620 > 93 95 Sr 0.31726944222351 0.85453844994240 0.52651640745873 87.620 > 95 96 Sr 0.81726944222351 0.85453844994240 0.52651640745873 87.620 > 95 97 Sr 0.15350831834492 0.88439667655208 0.28870451560381 87.620 > 97 98 Sr 0.65350831834492 0.88439667655208 0.28870451560381 87.620 > 97 99 Sr 0.40350831834492 0.88439667655208 0.21129548439619 87.620 > 99 100 Sr 0.90350831834492 0.88439667655208 0.21129548439619 87.620 > 99 101 Sr 0.09649168165508 0.38439667655208 0.28870451560381 87.620 > 101 102 Sr 0.59649168165508 0.38439667655208 0.28870451560381 87.620 > 101 103 Sr 0.34649168165508 0.11560332344792 0.71129548439619 87.620 > 103 104 Sr 0.84649168165508 0.11560332344792 0.71129548439619 87.620 > 103 105 Sr 0.34649168165508 0.38439667655208 0.21129548439619 87.620 > 105 106 Sr 0.84649168165508 0.38439667655208 0.21129548439619 87.620 > 105 107 Sr 0.09649168165508 0.11560332344792 0.78870451560381 87.620 > 107 108 Sr 0.59649168165508 0.11560332344792 0.78870451560381 87.620 > 107 109 Sr 0.40350831834492 0.61560332344792 0.71129548439619 87.620 > 109 110 Sr 0.90350831834492 0.61560332344792 0.71129548439619 87.620 > 109 111 Sr 0.15350831834492 0.61560332344792 0.78870451560381 87.620 > 111 112 Sr 0.65350831834492 0.61560332344792 0.78870451560381 87.620 > 111 113 Mo 0.15516195537075 0.61194135191306 0.10030440040023 95.960 > 113 114 Mo 0.65516195537075 0.61194135191306 0.10030440040023 95.960 > 113 115 Mo 0.40516195537075 0.88805864808694 0.89969559959977 95.960 > 115 116 Mo 0.90516195537075 0.88805864808694 0.89969559959977 95.960 > 115 117 Mo 0.09483804462925 0.38805864808694 0.60030440040023 95.960 > 117 118 Mo 0.59483804462925 0.38805864808694 0.60030440040023 95.960 > 117 119 Mo 0.34483804462925 0.11194135191306 0.39969559959977 95.960 > 119 120 Mo 0.84483804462925 0.11194135191306 0.39969559959977 95.960 > 119 121 Mo 0.34483804462925 0.38805864808694 0.89969559959977 95.960 > 121 122 Mo 0.84483804462925 0.38805864808694 0.89969559959977 95.960 > 121 123 Mo 0.09483804462925 0.11194135191306 0.10030440040023 95.960 > 123 124 Mo 0.59483804462925 0.11194135191306 0.10030440040023 95.960 > 123 125 Mo 0.40516195537075 0.61194135191306 0.39969559959977 95.960 > 125 126 Mo 0.90516195537075 0.61194135191306 0.39969559959977 95.960 > 125 127 Mo 0.15516195537075 0.88805864808694 0.60030440040023 95.960 > 127 128 Mo 0.65516195537075 0.88805864808694 0.60030440040023 95.960 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.3553913 0.0000000 0.0000000 0.0000000 5.3628237 0.0000000 0.0000000 0.0000000 5.6992786 -------------------------- Born effective charges -------------------------- 1 N -2.7460508 0.8864634 -0.3520065 1.1459183 -2.3315919 0.1799093 -0.7282059 0.2517760 -2.0613771 2 N -2.7460508 -0.8864634 0.3520065 -1.1459183 -2.3315919 0.1799093 0.7282059 0.2517760 -2.0613771 3 N -2.7460508 0.8864634 0.3520065 1.1459183 -2.3315919 -0.1799093 0.7282059 -0.2517760 -2.0613771 4 N -2.7460508 -0.8864634 -0.3520065 -1.1459183 -2.3315919 -0.1799093 -0.7282059 -0.2517760 -2.0613771 5 N -2.7460508 0.8864634 -0.3520065 1.1459183 -2.3315919 0.1799093 -0.7282059 0.2517760 -2.0613771 6 N -2.7460508 -0.8864634 0.3520065 -1.1459183 -2.3315919 0.1799093 0.7282059 0.2517760 -2.0613771 7 N -2.7460508 0.8864634 0.3520065 1.1459183 -2.3315919 -0.1799093 0.7282059 -0.2517760 -2.0613771 8 N -2.7460508 -0.8864634 -0.3520065 -1.1459183 -2.3315919 -0.1799093 -0.7282059 -0.2517760 -2.0613771 9 N -2.1162269 -0.5526851 0.7138253 -0.6783560 -2.9232347 1.2602587 0.5819901 1.3296591 -2.5326170 10 N -2.1162269 0.5526851 -0.7138253 0.6783560 -2.9232347 1.2602587 -0.5819901 1.3296591 -2.5326170 11 N -2.1162269 -0.5526851 -0.7138253 -0.6783560 -2.9232347 -1.2602587 -0.5819901 -1.3296591 -2.5326170 12 N -2.1162269 0.5526851 0.7138253 0.6783560 -2.9232347 -1.2602587 0.5819901 -1.3296591 -2.5326170 13 N -2.1162269 -0.5526851 0.7138253 -0.6783560 -2.9232347 1.2602587 0.5819901 1.3296591 -2.5326170 14 N -2.1162269 0.5526851 -0.7138253 0.6783560 -2.9232347 1.2602587 -0.5819901 1.3296591 -2.5326170 15 N -2.1162269 -0.5526851 -0.7138253 -0.6783560 -2.9232347 -1.2602587 -0.5819901 -1.3296591 -2.5326170 16 N -2.7258933 0.8331709 -0.7575301 0.8627894 -2.1502942 0.9810476 -0.7914859 0.8590639 -2.5013489 17 N -2.1699010 0.1710511 1.0050474 0.2869524 -2.0618189 -0.8963479 0.8093570 -0.9398898 -3.3847507 18 N -2.1699010 -0.1710511 -1.0050474 -0.2869524 -2.0618189 -0.8963479 -0.8093570 -0.9398898 -3.3847507 19 N -2.1699010 0.1710511 -1.0050474 0.2869524 -2.0618189 0.8963479 -0.8093570 0.9398898 -3.3847507 20 N -2.1699010 -0.1710511 1.0050474 -0.2869524 -2.0618189 0.8963479 0.8093570 0.9398898 -3.3847507 21 N -2.1699010 0.1710511 1.0050474 0.2869524 -2.0618189 -0.8963479 0.8093570 -0.9398898 -3.3847507 22 N -2.1699010 -0.1710511 -1.0050474 -0.2869524 -2.0618189 -0.8963479 -0.8093570 -0.9398898 -3.3847507 23 N -2.1699010 0.1710511 -1.0050474 0.2869524 -2.0618189 0.8963479 -0.8093570 0.9398898 -3.3847507 24 N -2.1699010 -0.1710511 1.0050474 -0.2869524 -2.0618189 0.8963479 0.8093570 0.9398898 -3.3847507 25 N -2.7258933 -0.8331709 -0.7575301 -0.8627894 -2.1502942 -0.9810476 -0.7914859 -0.8590639 -2.5013489 26 N -2.7258933 0.8331709 0.7575301 0.8627894 -2.1502942 -0.9810476 0.7914859 -0.8590639 -2.5013489 27 N -2.7258933 -0.8331709 0.7575301 -0.8627894 -2.1502942 0.9810476 0.7914859 0.8590639 -2.5013489 28 N -2.7258933 0.8331709 -0.7575301 0.8627894 -2.1502942 0.9810476 -0.7914859 0.8590639 -2.5013489 29 N -2.7258933 -0.8331709 -0.7575301 -0.8627894 -2.1502942 -0.9810476 -0.7914859 -0.8590639 -2.5013489 30 N -2.7258933 0.8331709 0.7575301 0.8627894 -2.1502942 -0.9810476 0.7914859 -0.8590639 -2.5013489 31 N -2.7258933 -0.8331709 0.7575301 -0.8627894 -2.1502942 0.9810476 0.7914859 0.8590639 -2.5013489 32 N -2.1162269 0.5526851 0.7138253 0.6783560 -2.9232347 -1.2602587 0.5819901 -1.3296591 -2.5326170 33 Sr 2.8554020 0.2404205 0.0132849 0.1654559 2.0485874 -0.1519263 0.0696371 -0.2664132 2.4478921 34 Sr 2.8554020 -0.2404205 -0.0132849 -0.1654559 2.0485874 -0.1519263 -0.0696371 -0.2664132 2.4478921 35 Sr 2.8554020 0.2404205 -0.0132849 0.1654559 2.0485874 0.1519263 -0.0696371 0.2664132 2.4478921 36 Sr 2.8554020 -0.2404205 0.0132849 -0.1654559 2.0485874 0.1519263 0.0696371 0.2664132 2.4478921 37 Sr 2.8554020 0.2404205 0.0132849 0.1654559 2.0485874 -0.1519263 0.0696371 -0.2664132 2.4478921 38 Sr 2.8554020 -0.2404205 -0.0132849 -0.1654559 2.0485874 -0.1519263 -0.0696371 -0.2664132 2.4478921 39 Sr 2.8554020 0.2404205 -0.0132849 0.1654559 2.0485874 0.1519263 -0.0696371 0.2664132 2.4478921 40 Sr 2.8554020 -0.2404205 0.0132849 -0.1654559 2.0485874 0.1519263 0.0696371 0.2664132 2.4478921 41 Sr 2.5076583 0.2795048 -0.0726165 0.3178240 2.2213533 0.1855491 -0.1810477 0.2147338 2.1655725 42 Sr 2.5076583 -0.2795048 0.0726165 -0.3178240 2.2213533 0.1855491 0.1810477 0.2147338 2.1655725 43 Sr 2.5076583 0.2795048 0.0726165 0.3178240 2.2213533 -0.1855491 0.1810477 -0.2147338 2.1655725 44 Sr 2.5076583 -0.2795048 -0.0726165 -0.3178240 2.2213533 -0.1855491 -0.1810477 -0.2147338 2.1655725 45 Sr 2.5076583 0.2795048 -0.0726165 0.3178240 2.2213533 0.1855491 -0.1810477 0.2147338 2.1655725 46 Sr 2.5076583 -0.2795048 0.0726165 -0.3178240 2.2213533 0.1855491 0.1810477 0.2147338 2.1655725 47 Sr 2.5076583 0.2795048 0.0726165 0.3178240 2.2213533 -0.1855491 0.1810477 -0.2147338 2.1655725 48 Sr 2.5076583 -0.2795048 -0.0726165 -0.3178240 2.2213533 -0.1855491 -0.1810477 -0.2147338 2.1655725 49 Sr 1.8071186 0.1259878 0.3053128 0.2893326 2.7374694 0.0913441 0.5287942 0.1127752 2.9232485 50 Sr 1.8071186 0.1259878 -0.3053128 0.2893326 2.7374694 -0.0913441 -0.5287942 -0.1127752 2.9232485 51 Sr 1.8071186 -0.1259878 -0.3053128 -0.2893326 2.7374694 0.0913441 -0.5287942 0.1127752 2.9232485 52 Sr 1.8071186 0.1259878 0.3053128 0.2893326 2.7374694 0.0913441 0.5287942 0.1127752 2.9232485 53 Sr 1.8071186 -0.1259878 0.3053128 -0.2893326 2.7374694 -0.0913441 0.5287942 -0.1127752 2.9232485 54 Sr 1.8071186 0.1259878 -0.3053128 0.2893326 2.7374694 -0.0913441 -0.5287942 -0.1127752 2.9232485 55 Sr 1.8071186 -0.1259878 -0.3053128 -0.2893326 2.7374694 0.0913441 -0.5287942 0.1127752 2.9232485 56 Sr 1.8071186 -0.1259878 0.3053128 -0.2893326 2.7374694 -0.0913441 0.5287942 -0.1127752 2.9232485 57 Mo 2.5878931 -0.0460746 -0.3728086 -0.1293864 2.4595296 0.1225432 -0.1431070 -0.1476360 2.9433806 58 Mo 2.5878931 0.0460746 0.3728086 0.1293864 2.4595296 0.1225432 0.1431070 -0.1476360 2.9433806 59 Mo 2.5878931 -0.0460746 0.3728086 -0.1293864 2.4595296 -0.1225432 0.1431070 0.1476360 2.9433806 60 Mo 2.5878931 0.0460746 -0.3728086 0.1293864 2.4595296 -0.1225432 -0.1431070 0.1476360 2.9433806 61 Mo 2.5878931 -0.0460746 -0.3728086 -0.1293864 2.4595296 0.1225432 -0.1431070 -0.1476360 2.9433806 62 Mo 2.5878931 0.0460746 0.3728086 0.1293864 2.4595296 0.1225432 0.1431070 -0.1476360 2.9433806 63 Mo 2.5878931 -0.0460746 0.3728086 -0.1293864 2.4595296 -0.1225432 0.1431070 0.1476360 2.9433806 64 Mo 2.5878931 0.0460746 -0.3728086 0.1293864 2.4595296 -0.1225432 -0.1431070 0.1476360 2.9433806 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 4 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: 0.40, Number of G-points: 295, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-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 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 6.10e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 27 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 1.159 ( 0.000 0.000 0.000) 0.000 1.564 ( 0.000 0.000 0.000) 0.000 1.723 ( 0.000 0.000 0.000) 0.000 1.879 ( 0.000 0.000 0.000) 0.000 1.886 ( 0.000 0.000 0.000) 0.000 1.889 ( 0.000 0.000 0.000) 0.000 1.944 ( 0.000 0.000 0.000) 0.000 1.981 ( 0.000 0.000 0.000) 0.000 2.101 ( 0.000 0.000 0.000) 0.000 2.236 ( 0.000 0.000 0.000) 0.000 2.365 ( 0.000 0.000 0.000) 0.000 2.394 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.431 ( 0.000 0.000 0.000) 0.000 2.470 ( 0.000 0.000 0.000) 0.000 2.475 ( 0.000 0.000 0.000) 0.000 2.592 ( 0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 0.000 0.000) 0.000 2.736 ( 0.000 0.000 0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 2.820 ( 0.000 0.000 0.000) 0.000 2.820 ( 0.000 0.000 0.000) 0.000 2.829 ( 0.000 0.000 0.000) 0.000 2.985 ( 0.000 0.000 0.000) 0.000 2.995 ( 0.000 0.000 0.000) 0.000 3.077 ( 0.000 0.000 0.000) 0.000 3.142 ( 0.000 0.000 0.000) 0.000 3.239 ( 0.000 0.000 0.000) 0.000 3.305 ( 0.000 0.000 0.000) 0.000 3.332 ( 0.000 0.000 0.000) 0.000 3.349 ( 0.000 0.000 0.000) 0.000 3.388 ( 0.000 0.000 0.000) 0.000 3.495 ( 0.000 0.000 0.000) 0.000 3.525 ( 0.000 0.000 0.000) 0.000 3.569 ( 0.000 0.000 0.000) 0.000 3.573 ( 0.000 0.000 0.000) 0.000 3.629 ( 0.000 0.000 0.000) 0.000 3.691 ( 0.000 0.000 0.000) 0.000 3.737 ( 0.000 0.000 0.000) 0.000 3.794 ( 0.000 0.000 0.000) 0.000 3.811 ( 0.000 0.000 0.000) 0.000 3.900 ( 0.000 0.000 0.000) 0.000 3.924 ( 0.000 0.000 0.000) 0.000 3.938 ( 0.000 0.000 0.000) 0.000 4.033 ( 0.000 0.000 0.000) 0.000 4.064 ( 0.000 0.000 0.000) 0.000 4.145 ( 0.000 0.000 0.000) 0.000 4.160 ( 0.000 0.000 0.000) 0.000 4.178 ( 0.000 0.000 0.000) 0.000 4.182 ( 0.000 0.000 0.000) 0.000 4.225 ( 0.000 0.000 0.000) 0.000 4.250 ( 0.000 0.000 0.000) 0.000 4.291 ( 0.000 0.000 0.000) 0.000 4.336 ( 0.000 0.000 0.000) 0.000 4.442 ( 0.000 0.000 0.000) 0.000 4.503 ( 0.000 0.000 0.000) 0.000 4.553 ( 0.000 0.000 0.000) 0.000 4.557 ( 0.000 0.000 0.000) 0.000 4.589 ( 0.000 0.000 0.000) 0.000 4.603 ( 0.000 0.000 0.000) 0.000 4.708 ( 0.000 0.000 0.000) 0.000 4.803 ( 0.000 0.000 0.000) 0.000 4.818 ( 0.000 0.000 0.000) 0.000 4.888 ( 0.000 0.000 0.000) 0.000 4.922 ( 0.000 0.000 0.000) 0.000 4.955 ( 0.000 0.000 0.000) 0.000 5.008 ( 0.000 0.000 0.000) 0.000 5.019 ( 0.000 0.000 0.000) 0.000 5.022 ( 0.000 0.000 0.000) 0.000 5.032 ( 0.000 0.000 0.000) 0.000 5.072 ( 0.000 0.000 0.000) 0.000 5.187 ( 0.000 0.000 0.000) 0.000 5.236 ( 0.000 0.000 0.000) 0.000 5.281 ( 0.000 0.000 0.000) 0.000 5.426 ( 0.000 0.000 0.000) 0.000 5.521 ( 0.000 0.000 0.000) 0.000 5.611 ( 0.000 0.000 0.000) 0.000 5.612 ( 0.000 0.000 0.000) 0.000 5.634 ( 0.000 0.000 0.000) 0.000 5.713 ( 0.000 0.000 0.000) 0.000 5.720 ( 0.000 0.000 0.000) 0.000 5.742 ( 0.000 0.000 0.000) 0.000 5.748 ( 0.000 0.000 0.000) 0.000 5.801 ( 0.000 0.000 0.000) 0.000 5.802 ( 0.000 0.000 0.000) 0.000 5.903 ( 0.000 0.000 0.000) 0.000 5.912 ( 0.000 0.000 0.000) 0.000 5.923 ( 0.000 0.000 0.000) 0.000 6.007 ( 0.000 0.000 0.000) 0.000 6.028 ( 0.000 0.000 0.000) 0.000 6.184 ( 0.000 0.000 0.000) 0.000 6.415 ( 0.000 0.000 0.000) 0.000 6.464 ( 0.000 0.000 0.000) 0.000 6.560 ( 0.000 0.000 0.000) 0.000 6.649 ( 0.000 0.000 0.000) 0.000 6.704 ( 0.000 0.000 0.000) 0.000 6.706 ( 0.000 0.000 0.000) 0.000 6.756 ( 0.000 0.000 0.000) 0.000 6.787 ( 0.000 0.000 0.000) 0.000 6.863 ( 0.000 0.000 0.000) 0.000 6.992 ( 0.000 0.000 0.000) 0.000 7.062 ( 0.000 0.000 0.000) 0.000 7.158 ( 0.000 0.000 0.000) 0.000 7.178 ( 0.000 0.000 0.000) 0.000 7.207 ( 0.000 0.000 0.000) 0.000 7.240 ( 0.000 0.000 0.000) 0.000 7.381 ( 0.000 0.000 0.000) 0.000 7.534 ( 0.000 0.000 0.000) 0.000 7.571 ( 0.000 0.000 0.000) 0.000 7.759 ( 0.000 0.000 0.000) 0.000 7.884 ( 0.000 0.000 0.000) 0.000 8.007 ( 0.000 0.000 0.000) 0.000 8.152 ( 0.000 0.000 0.000) 0.000 8.263 ( 0.000 0.000 0.000) 0.000 8.295 ( 0.000 0.000 0.000) 0.000 8.304 ( 0.000 0.000 0.000) 0.000 10.376 ( 0.000 0.000 0.000) 0.000 10.530 ( 0.000 0.000 0.000) 0.000 10.566 ( 0.000 0.000 0.000) 0.000 10.633 ( 0.000 0.000 0.000) 0.000 10.657 ( 0.000 0.000 0.000) 0.000 10.718 ( 0.000 0.000 0.000) 0.000 10.734 ( 0.000 0.000 0.000) 0.000 10.772 ( 0.000 0.000 0.000) 0.000 10.835 ( 0.000 0.000 0.000) 0.000 10.876 ( 0.000 0.000 0.000) 0.000 10.958 ( 0.000 0.000 0.000) 0.000 10.977 ( 0.000 0.000 0.000) 0.000 10.978 ( 0.000 0.000 0.000) 0.000 11.088 ( 0.000 0.000 0.000) 0.000 11.117 ( 0.000 0.000 0.000) 0.000 11.118 ( 0.000 0.000 0.000) 0.000 11.140 ( 0.000 0.000 0.000) 0.000 11.383 ( 0.000 0.000 0.000) 0.000 11.486 ( 0.000 0.000 0.000) 0.000 11.493 ( 0.000 0.000 0.000) 0.000 11.512 ( 0.000 0.000 0.000) 0.000 11.611 ( 0.000 0.000 0.000) 0.000 11.632 ( 0.000 0.000 0.000) 0.000 11.638 ( 0.000 0.000 0.000) 0.000 11.670 ( 0.000 0.000 0.000) 0.000 11.706 ( 0.000 0.000 0.000) 0.000 11.850 ( 0.000 0.000 0.000) 0.000 11.910 ( 0.000 0.000 0.000) 0.000 11.950 ( 0.000 0.000 0.000) 0.000 12.013 ( 0.000 0.000 0.000) 0.000 12.258 ( 0.000 0.000 0.000) 0.000 12.462 ( 0.000 0.000 0.000) 0.000 12.483 ( 0.000 0.000 0.000) 0.000 12.579 ( 0.000 0.000 0.000) 0.000 12.701 ( 0.000 0.000 0.000) 0.000 12.741 ( 0.000 0.000 0.000) 0.000 12.763 ( 0.000 0.000 0.000) 0.000 12.822 ( 0.000 0.000 0.000) 0.000 13.052 ( 0.000 0.000 0.000) 0.000 13.235 ( 0.000 0.000 0.000) 0.000 20.658 ( 0.000 0.000 0.000) 0.000 20.703 ( 0.000 0.000 0.000) 0.000 20.836 ( 0.000 0.000 0.000) 0.000 20.991 ( 0.000 0.000 0.000) 0.000 21.019 ( 0.000 0.000 0.000) 0.000 21.097 ( 0.000 0.000 0.000) 0.000 21.264 ( 0.000 0.000 0.000) 0.000 21.317 ( 0.000 0.000 0.000) 0.000 21.514 ( 0.000 0.000 0.000) 0.000 21.544 ( 0.000 0.000 0.000) 0.000 21.640 ( 0.000 0.000 0.000) 0.000 21.643 ( 0.000 0.000 0.000) 0.000 21.649 ( 0.000 0.000 0.000) 0.000 21.723 ( 0.000 0.000 0.000) 0.000 21.809 ( 0.000 0.000 0.000) 0.000 21.861 ( 0.000 0.000 0.000) 0.000 22.071 ( 0.000 0.000 0.000) 0.000 22.124 ( 0.000 0.000 0.000) 0.000 22.790 ( 0.000 0.000 0.000) 0.000 23.041 ( 0.000 0.000 0.000) 0.000 23.046 ( 0.000 0.000 0.000) 0.000 23.171 ( 0.000 0.000 0.000) 0.000 23.503 ( 0.000 0.000 0.000) 0.000 23.509 ( 0.000 0.000 0.000) 0.000 25.600 ( 0.000 0.000 0.000) 0.000 25.615 ( 0.000 0.000 0.000) 0.000 25.672 ( 0.000 0.000 0.000) 0.000 25.690 ( 0.000 0.000 0.000) 0.000 25.697 ( 0.000 0.000 0.000) 0.000 25.741 ( 0.000 0.000 0.000) 0.000 25.781 ( 0.000 0.000 0.000) 0.000 25.854 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-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 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 6.10e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( 24.507 0.000 0.000) 24.507 0.587 ( 28.370 0.000 0.000) 28.370 1.070 ( 48.161 0.000 0.000) 48.161 1.235 ( 6.471 0.000 0.000) 6.471 1.616 ( 4.980 0.000 0.000) 4.980 1.706 ( -1.936 0.000 0.000) 1.936 1.854 ( -3.401 0.000 0.000) 3.401 1.923 ( 2.608 0.000 0.000) 2.608 1.959 ( 5.592 0.000 0.000) 5.592 1.967 ( -8.464 0.000 0.000) 8.464 2.027 ( 3.762 0.000 0.000) 3.762 2.083 ( 8.756 0.000 0.000) 8.756 2.238 ( -20.400 0.000 0.000) 20.400 2.271 ( 3.126 0.000 0.000) 3.126 2.355 ( -0.718 0.000 0.000) 0.718 2.423 ( 1.208 0.000 0.000) 1.208 2.429 ( 1.046 0.000 0.000) 1.046 2.436 ( 3.378 0.000 0.000) 3.378 2.442 ( -7.428 0.000 0.000) 7.428 2.642 ( -2.449 0.000 0.000) 2.449 2.736 ( -5.595 0.000 0.000) 5.595 2.748 ( 3.285 0.000 0.000) 3.285 2.757 ( 4.238 0.000 0.000) 4.238 2.775 ( 3.011 0.000 0.000) 3.011 2.788 ( 0.587 0.000 0.000) 0.587 2.832 ( 1.536 0.000 0.000) 1.536 2.871 ( -0.269 0.000 0.000) 0.269 3.023 ( 3.402 0.000 0.000) 3.402 3.041 ( 0.509 0.000 0.000) 0.509 3.100 ( -0.251 0.000 0.000) 0.251 3.114 ( 1.807 0.000 0.000) 1.807 3.214 ( -0.043 0.000 0.000) 0.043 3.263 ( -0.446 0.000 0.000) 0.446 3.376 ( 2.174 0.000 0.000) 2.174 3.438 ( 3.239 0.000 0.000) 3.239 3.467 ( 0.084 0.000 0.000) 0.084 3.568 ( 4.987 0.000 0.000) 4.987 3.577 ( 0.103 0.000 0.000) 0.103 3.605 ( -1.581 0.000 0.000) 1.581 3.605 ( 6.606 0.000 0.000) 6.606 3.648 ( -3.655 0.000 0.000) 3.655 3.672 ( 3.567 0.000 0.000) 3.567 3.731 ( -0.927 0.000 0.000) 0.927 3.732 ( -0.952 0.000 0.000) 0.952 3.745 ( -7.522 0.000 0.000) 7.522 3.864 ( -0.153 0.000 0.000) 0.153 3.903 ( 2.529 0.000 0.000) 2.529 3.973 ( 3.962 0.000 0.000) 3.962 4.082 ( 2.386 0.000 0.000) 2.386 4.101 ( -3.996 0.000 0.000) 3.996 4.133 ( 2.124 0.000 0.000) 2.124 4.142 ( -1.988 0.000 0.000) 1.988 4.200 ( 4.449 0.000 0.000) 4.449 4.204 ( 2.510 0.000 0.000) 2.510 4.240 ( 1.124 0.000 0.000) 1.124 4.259 ( -1.161 0.000 0.000) 1.161 4.277 ( -0.887 0.000 0.000) 0.887 4.341 ( -0.096 0.000 0.000) 0.096 4.422 ( -15.875 0.000 0.000) 15.875 4.445 ( -3.029 0.000 0.000) 3.029 4.454 ( -6.378 0.000 0.000) 6.378 4.530 ( 1.275 0.000 0.000) 1.275 4.586 ( 2.079 0.000 0.000) 2.079 4.601 ( -5.140 0.000 0.000) 5.140 4.605 ( -7.344 0.000 0.000) 7.344 4.613 ( -9.381 0.000 0.000) 9.381 4.681 ( -2.819 0.000 0.000) 2.819 4.902 ( -3.496 0.000 0.000) 3.496 4.928 ( 1.210 0.000 0.000) 1.210 4.931 ( -5.762 0.000 0.000) 5.762 5.049 ( 3.583 0.000 0.000) 3.583 5.063 ( 5.676 0.000 0.000) 5.676 5.086 ( 1.485 0.000 0.000) 1.485 5.100 ( -0.285 0.000 0.000) 0.285 5.199 ( -3.267 0.000 0.000) 3.267 5.212 ( 2.207 0.000 0.000) 2.207 5.292 ( -3.877 0.000 0.000) 3.877 5.292 ( -7.363 0.000 0.000) 7.363 5.297 ( -0.607 0.000 0.000) 0.607 5.500 ( -8.975 0.000 0.000) 8.975 5.615 ( -1.678 0.000 0.000) 1.678 5.648 ( -0.368 0.000 0.000) 0.368 5.650 ( -2.826 0.000 0.000) 2.826 5.664 ( 2.730 0.000 0.000) 2.730 5.685 ( -0.990 0.000 0.000) 0.990 5.699 ( 6.828 0.000 0.000) 6.828 5.780 ( -7.610 0.000 0.000) 7.610 5.874 ( 2.945 0.000 0.000) 2.945 5.912 ( 7.253 0.000 0.000) 7.253 5.942 ( 2.348 0.000 0.000) 2.348 5.971 ( 4.207 0.000 0.000) 4.207 6.043 ( 1.447 0.000 0.000) 1.447 6.052 ( 3.434 0.000 0.000) 3.434 6.135 ( -3.297 0.000 0.000) 3.297 6.205 ( -0.900 0.000 0.000) 0.900 6.314 ( -7.458 0.000 0.000) 7.458 6.536 ( 4.555 0.000 0.000) 4.555 6.654 ( 7.682 0.000 0.000) 7.682 6.671 ( -2.993 0.000 0.000) 2.993 6.696 ( 3.292 0.000 0.000) 3.292 6.740 ( -3.612 0.000 0.000) 3.612 6.773 ( 6.798 0.000 0.000) 6.798 6.856 ( -2.534 0.000 0.000) 2.534 6.944 ( -3.487 0.000 0.000) 3.487 7.047 ( 6.889 0.000 0.000) 6.889 7.113 ( 1.516 0.000 0.000) 1.516 7.203 ( -0.673 0.000 0.000) 0.673 7.215 ( 6.930 0.000 0.000) 6.930 7.230 ( 5.087 0.000 0.000) 5.087 7.388 ( 0.641 0.000 0.000) 0.641 7.473 ( -4.370 0.000 0.000) 4.370 7.592 ( -0.711 0.000 0.000) 0.711 7.678 ( 9.264 0.000 0.000) 9.264 7.741 ( -1.353 0.000 0.000) 1.353 7.895 ( 1.018 0.000 0.000) 1.018 8.051 ( 3.987 0.000 0.000) 3.987 8.084 ( -6.037 0.000 0.000) 6.037 8.208 ( -7.836 0.000 0.000) 7.836 8.260 ( -4.351 0.000 0.000) 4.351 8.386 ( -3.867 0.000 0.000) 3.867 10.354 ( -1.327 0.000 0.000) 1.327 10.518 ( -4.064 0.000 0.000) 4.064 10.519 ( -0.998 0.000 0.000) 0.998 10.535 ( -4.155 0.000 0.000) 4.155 10.705 ( -4.868 0.000 0.000) 4.868 10.706 ( -2.606 0.000 0.000) 2.606 10.717 ( -1.793 0.000 0.000) 1.793 10.766 ( 5.171 0.000 0.000) 5.171 10.864 ( -1.768 0.000 0.000) 1.768 10.890 ( 4.056 0.000 0.000) 4.056 10.961 ( -6.258 0.000 0.000) 6.258 10.999 ( 5.420 0.000 0.000) 5.420 11.060 ( 5.194 0.000 0.000) 5.194 11.066 ( 7.155 0.000 0.000) 7.155 11.162 ( -0.246 0.000 0.000) 0.246 11.172 ( 2.359 0.000 0.000) 2.359 11.418 ( 2.944 0.000 0.000) 2.944 11.446 ( -3.574 0.000 0.000) 3.574 11.494 ( 0.551 0.000 0.000) 0.551 11.513 ( 4.839 0.000 0.000) 4.839 11.539 ( 1.420 0.000 0.000) 1.420 11.603 ( -6.814 0.000 0.000) 6.814 11.654 ( -0.803 0.000 0.000) 0.803 11.656 ( 2.329 0.000 0.000) 2.329 11.685 ( 5.525 0.000 0.000) 5.525 11.725 ( -5.418 0.000 0.000) 5.418 11.883 ( 8.779 0.000 0.000) 8.779 11.893 ( -2.093 0.000 0.000) 2.093 12.002 ( -0.506 0.000 0.000) 0.506 12.038 ( 3.477 0.000 0.000) 3.477 12.221 ( -5.449 0.000 0.000) 5.449 12.455 ( -3.488 0.000 0.000) 3.488 12.478 ( 0.209 0.000 0.000) 0.209 12.497 ( -1.200 0.000 0.000) 1.200 12.663 ( -3.405 0.000 0.000) 3.405 12.846 ( -5.290 0.000 0.000) 5.290 12.848 ( 5.885 0.000 0.000) 5.885 12.938 ( 9.045 0.000 0.000) 9.045 13.079 ( 1.101 0.000 0.000) 1.101 13.233 ( -0.270 0.000 0.000) 0.270 20.693 ( 2.827 0.000 0.000) 2.827 20.713 ( 0.993 0.000 0.000) 0.993 20.810 ( -1.899 0.000 0.000) 1.899 20.947 ( -5.848 0.000 0.000) 5.848 21.007 ( 2.073 0.000 0.000) 2.073 21.170 ( 5.916 0.000 0.000) 5.916 21.267 ( -0.133 0.000 0.000) 0.133 21.356 ( 0.448 0.000 0.000) 0.448 21.537 ( 2.243 0.000 0.000) 2.243 21.606 ( -3.141 0.000 0.000) 3.141 21.607 ( -3.954 0.000 0.000) 3.954 21.619 ( -1.787 0.000 0.000) 1.787 21.691 ( -2.901 0.000 0.000) 2.901 21.810 ( 0.595 0.000 0.000) 0.595 21.865 ( 0.170 0.000 0.000) 0.170 21.936 ( -8.508 0.000 0.000) 8.508 22.239 ( 6.921 0.000 0.000) 6.921 22.710 ( -5.246 0.000 0.000) 5.246 22.841 ( 4.110 0.000 0.000) 4.110 23.091 ( 4.889 0.000 0.000) 4.889 23.131 ( -3.637 0.000 0.000) 3.637 23.477 ( -3.098 0.000 0.000) 3.098 23.545 ( 3.775 0.000 0.000) 3.775 23.817 ( -2.563 0.000 0.000) 2.563 25.603 ( 0.318 0.000 0.000) 0.318 25.613 ( -0.431 0.000 0.000) 0.431 25.652 ( -1.371 0.000 0.000) 1.371 25.700 ( 0.808 0.000 0.000) 0.808 25.710 ( -2.510 0.000 0.000) 2.510 25.710 ( 0.701 0.000 0.000) 0.701 25.795 ( 1.239 0.000 0.000) 1.239 25.860 ( 0.192 0.000 0.000) 0.192 ======================= Grid point 2 (3/27) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-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 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 6.10e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 23.112 0.000 0.000) 23.112 1.173 ( 27.905 0.000 0.000) 27.905 1.345 ( -1.641 0.000 0.000) 1.641 1.609 ( -10.539 0.000 0.000) 10.539 1.632 ( -5.054 0.000 0.000) 5.054 1.732 ( -25.037 0.000 0.000) 25.037 1.755 ( 7.528 0.000 0.000) 7.528 1.811 ( 12.286 0.000 0.000) 12.286 1.956 ( 3.198 0.000 0.000) 3.198 1.994 ( 6.257 0.000 0.000) 6.257 2.012 ( -1.007 0.000 0.000) 1.007 2.088 ( 0.597 0.000 0.000) 0.597 2.256 ( 6.907 0.000 0.000) 6.907 2.342 ( -1.160 0.000 0.000) 1.160 2.343 ( 3.013 0.000 0.000) 3.013 2.359 ( 0.259 0.000 0.000) 0.259 2.456 ( -0.294 0.000 0.000) 0.294 2.468 ( -0.952 0.000 0.000) 0.952 2.475 ( 4.312 0.000 0.000) 4.312 2.574 ( -4.010 0.000 0.000) 4.010 2.723 ( 5.073 0.000 0.000) 5.073 2.778 ( -0.938 0.000 0.000) 0.938 2.794 ( -0.542 0.000 0.000) 0.542 2.799 ( -0.684 0.000 0.000) 0.684 2.873 ( 2.195 0.000 0.000) 2.195 2.891 ( 2.006 0.000 0.000) 2.006 2.904 ( 12.862 0.000 0.000) 12.862 3.080 ( 0.251 0.000 0.000) 0.251 3.081 ( 4.201 0.000 0.000) 4.201 3.104 ( 3.262 0.000 0.000) 3.262 3.176 ( -1.073 0.000 0.000) 1.073 3.211 ( -6.808 0.000 0.000) 6.808 3.322 ( -4.856 0.000 0.000) 4.856 3.336 ( -2.908 0.000 0.000) 2.908 3.348 ( 8.679 0.000 0.000) 8.679 3.451 ( -0.724 0.000 0.000) 0.724 3.499 ( -5.967 0.000 0.000) 5.967 3.609 ( 1.900 0.000 0.000) 1.900 3.611 ( -2.942 0.000 0.000) 2.942 3.630 ( -0.467 0.000 0.000) 0.467 3.637 ( 1.177 0.000 0.000) 1.177 3.676 ( -6.275 0.000 0.000) 6.275 3.685 ( -3.644 0.000 0.000) 3.644 3.692 ( -3.246 0.000 0.000) 3.246 3.717 ( 3.868 0.000 0.000) 3.868 3.868 ( -19.679 0.000 0.000) 19.679 3.980 ( 3.496 0.000 0.000) 3.496 3.982 ( 4.947 0.000 0.000) 4.947 4.095 ( 5.846 0.000 0.000) 5.846 4.098 ( 2.537 0.000 0.000) 2.537 4.111 ( -1.534 0.000 0.000) 1.534 4.127 ( 3.558 0.000 0.000) 3.558 4.128 ( 2.433 0.000 0.000) 2.433 4.206 ( -3.268 0.000 0.000) 3.268 4.240 ( -3.862 0.000 0.000) 3.862 4.242 ( -2.280 0.000 0.000) 2.280 4.266 ( 3.094 0.000 0.000) 3.094 4.345 ( 1.387 0.000 0.000) 1.387 4.368 ( 2.687 0.000 0.000) 2.687 4.390 ( -10.236 0.000 0.000) 10.236 4.421 ( -2.389 0.000 0.000) 2.389 4.431 ( 5.573 0.000 0.000) 5.573 4.476 ( -5.196 0.000 0.000) 5.196 4.545 ( -2.861 0.000 0.000) 2.861 4.590 ( 9.810 0.000 0.000) 9.810 4.645 ( 4.864 0.000 0.000) 4.864 4.697 ( 0.802 0.000 0.000) 0.802 4.820 ( -7.228 0.000 0.000) 7.228 4.843 ( -0.584 0.000 0.000) 0.584 4.932 ( -0.347 0.000 0.000) 0.347 4.961 ( -7.028 0.000 0.000) 7.028 4.985 ( -11.046 0.000 0.000) 11.046 5.128 ( 3.481 0.000 0.000) 3.481 5.143 ( 1.974 0.000 0.000) 1.974 5.177 ( -3.172 0.000 0.000) 3.172 5.196 ( -0.982 0.000 0.000) 0.982 5.227 ( -0.759 0.000 0.000) 0.759 5.239 ( -1.114 0.000 0.000) 1.114 5.252 ( 0.634 0.000 0.000) 0.634 5.296 ( -7.114 0.000 0.000) 7.114 5.618 ( -0.439 0.000 0.000) 0.439 5.630 ( 2.002 0.000 0.000) 2.002 5.632 ( -0.794 0.000 0.000) 0.794 5.672 ( -1.502 0.000 0.000) 1.502 5.704 ( 0.194 0.000 0.000) 0.194 5.708 ( 0.909 0.000 0.000) 0.909 5.880 ( 9.326 0.000 0.000) 9.326 5.957 ( 5.765 0.000 0.000) 5.765 6.009 ( 2.598 0.000 0.000) 2.598 6.033 ( 1.149 0.000 0.000) 1.149 6.040 ( -5.523 0.000 0.000) 5.523 6.049 ( 5.045 0.000 0.000) 5.045 6.090 ( 2.987 0.000 0.000) 2.987 6.107 ( 0.931 0.000 0.000) 0.931 6.129 ( -9.739 0.000 0.000) 9.739 6.145 ( -3.651 0.000 0.000) 3.651 6.606 ( -2.078 0.000 0.000) 2.078 6.628 ( -4.141 0.000 0.000) 4.141 6.641 ( 5.383 0.000 0.000) 5.383 6.739 ( -1.869 0.000 0.000) 1.869 6.791 ( -0.010 0.000 0.000) 0.010 6.858 ( -4.346 0.000 0.000) 4.346 6.859 ( 8.582 0.000 0.000) 8.582 6.924 ( 4.460 0.000 0.000) 4.460 7.110 ( -0.108 0.000 0.000) 0.108 7.163 ( -3.353 0.000 0.000) 3.353 7.225 ( 8.387 0.000 0.000) 8.387 7.369 ( -5.727 0.000 0.000) 5.727 7.372 ( 5.226 0.000 0.000) 5.226 7.375 ( 8.146 0.000 0.000) 8.146 7.404 ( 0.605 0.000 0.000) 0.605 7.527 ( -5.608 0.000 0.000) 5.608 7.749 ( 4.169 0.000 0.000) 4.169 7.904 ( 11.502 0.000 0.000) 11.502 7.921 ( -9.712 0.000 0.000) 9.712 7.931 ( 2.680 0.000 0.000) 2.680 8.027 ( -7.339 0.000 0.000) 7.339 8.122 ( -8.907 0.000 0.000) 8.907 8.156 ( 5.803 0.000 0.000) 5.803 8.280 ( -5.877 0.000 0.000) 5.877 10.354 ( 1.699 0.000 0.000) 1.699 10.423 ( -4.557 0.000 0.000) 4.557 10.484 ( -0.743 0.000 0.000) 0.743 10.493 ( -1.240 0.000 0.000) 1.240 10.632 ( -1.430 0.000 0.000) 1.430 10.647 ( -2.431 0.000 0.000) 2.431 10.711 ( 1.433 0.000 0.000) 1.433 10.778 ( -4.837 0.000 0.000) 4.837 10.851 ( 2.931 0.000 0.000) 2.931 10.894 ( -1.569 0.000 0.000) 1.569 10.994 ( 5.727 0.000 0.000) 5.727 11.107 ( -4.568 0.000 0.000) 4.568 11.140 ( 5.473 0.000 0.000) 5.473 11.184 ( 8.569 0.000 0.000) 8.569 11.199 ( -0.529 0.000 0.000) 0.529 11.221 ( 7.088 0.000 0.000) 7.088 11.351 ( -5.471 0.000 0.000) 5.471 11.402 ( -11.110 0.000 0.000) 11.110 11.471 ( 1.605 0.000 0.000) 1.605 11.494 ( -0.671 0.000 0.000) 0.671 11.561 ( 0.688 0.000 0.000) 0.688 11.569 ( 0.100 0.000 0.000) 0.100 11.708 ( 3.686 0.000 0.000) 3.686 11.731 ( 3.639 0.000 0.000) 3.639 11.764 ( 11.047 0.000 0.000) 11.047 11.768 ( 1.209 0.000 0.000) 1.209 11.812 ( -5.250 0.000 0.000) 5.250 12.015 ( 1.777 0.000 0.000) 1.777 12.022 ( -12.395 0.000 0.000) 12.395 12.056 ( -1.357 0.000 0.000) 1.357 12.084 ( 10.259 0.000 0.000) 10.259 12.292 ( -9.423 0.000 0.000) 9.423 12.508 ( 2.639 0.000 0.000) 2.639 12.580 ( -4.074 0.000 0.000) 4.074 12.591 ( 6.430 0.000 0.000) 6.430 12.725 ( -6.226 0.000 0.000) 6.226 12.971 ( 5.651 0.000 0.000) 5.651 13.063 ( -2.809 0.000 0.000) 2.809 13.116 ( 6.993 0.000 0.000) 6.993 13.211 ( -2.363 0.000 0.000) 2.363 20.741 ( 1.536 0.000 0.000) 1.536 20.751 ( 2.711 0.000 0.000) 2.711 20.773 ( -1.592 0.000 0.000) 1.592 20.826 ( -4.975 0.000 0.000) 4.975 21.099 ( 6.606 0.000 0.000) 6.606 21.229 ( -4.385 0.000 0.000) 4.385 21.297 ( 5.340 0.000 0.000) 5.340 21.359 ( -0.710 0.000 0.000) 0.710 21.525 ( -2.283 0.000 0.000) 2.283 21.537 ( -2.755 0.000 0.000) 2.755 21.587 ( -0.566 0.000 0.000) 0.566 21.610 ( 3.462 0.000 0.000) 3.462 21.621 ( -1.584 0.000 0.000) 1.584 21.755 ( -8.321 0.000 0.000) 8.321 21.835 ( 1.502 0.000 0.000) 1.502 21.860 ( -0.748 0.000 0.000) 0.748 22.397 ( 8.159 0.000 0.000) 8.159 22.567 ( -7.981 0.000 0.000) 7.981 22.934 ( 4.727 0.000 0.000) 4.727 23.037 ( -5.065 0.000 0.000) 5.065 23.229 ( 7.715 0.000 0.000) 7.715 23.379 ( -6.239 0.000 0.000) 6.239 23.641 ( 5.095 0.000 0.000) 5.095 23.743 ( -4.432 0.000 0.000) 4.432 25.610 ( 0.289 0.000 0.000) 0.289 25.618 ( 1.268 0.000 0.000) 1.268 25.625 ( -1.098 0.000 0.000) 1.098 25.656 ( -2.348 0.000 0.000) 2.348 25.715 ( 0.491 0.000 0.000) 0.491 25.719 ( 0.139 0.000 0.000) 0.139 25.825 ( 1.535 0.000 0.000) 1.535 25.852 ( -0.927 0.000 0.000) 0.927 ======================= Grid point 5 (4/27) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-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 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 6.10e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 0.000 21.564 0.000) 21.564 0.542 ( 0.000 24.512 0.000) 24.512 1.065 ( 0.000 46.531 0.000) 46.531 1.115 ( 0.000 -4.606 0.000) 4.606 1.529 ( 0.000 -18.789 0.000) 18.789 1.656 ( 0.000 7.471 0.000) 7.471 1.749 ( 0.000 3.527 0.000) 3.527 1.860 ( 0.000 -5.390 0.000) 5.390 1.909 ( 0.000 0.730 0.000) 0.730 1.971 ( 0.000 0.662 0.000) 0.662 2.065 ( 0.000 -3.437 0.000) 3.437 2.078 ( 0.000 -10.126 0.000) 10.126 2.131 ( 0.000 5.851 0.000) 5.851 2.303 ( 0.000 -10.061 0.000) 10.061 2.341 ( 0.000 -2.050 0.000) 2.050 2.445 ( 0.000 2.280 0.000) 2.280 2.472 ( 0.000 2.442 0.000) 2.442 2.505 ( 0.000 2.148 0.000) 2.148 2.538 ( 0.000 -3.348 0.000) 3.348 2.559 ( 0.000 0.637 0.000) 0.637 2.640 ( 0.000 2.905 0.000) 2.905 2.666 ( 0.000 -4.089 0.000) 4.089 2.758 ( 0.000 -4.612 0.000) 4.612 2.801 ( 0.000 -0.581 0.000) 0.581 2.841 ( 0.000 3.035 0.000) 3.035 2.860 ( 0.000 -6.674 0.000) 6.674 2.947 ( 0.000 2.897 0.000) 2.897 2.987 ( 0.000 14.815 0.000) 14.815 3.044 ( 0.000 -7.744 0.000) 7.744 3.091 ( 0.000 6.355 0.000) 6.355 3.128 ( 0.000 -12.868 0.000) 12.868 3.148 ( 0.000 3.032 0.000) 3.032 3.159 ( 0.000 -5.272 0.000) 5.272 3.379 ( 0.000 -3.618 0.000) 3.618 3.386 ( 0.000 6.210 0.000) 6.210 3.448 ( 0.000 3.176 0.000) 3.176 3.469 ( 0.000 3.981 0.000) 3.981 3.546 ( 0.000 0.520 0.000) 0.520 3.549 ( 0.000 -1.587 0.000) 1.587 3.579 ( 0.000 -2.967 0.000) 2.967 3.612 ( 0.000 6.648 0.000) 6.648 3.733 ( 0.000 1.872 0.000) 1.872 3.738 ( 0.000 -0.265 0.000) 0.265 3.770 ( 0.000 -3.629 0.000) 3.629 3.772 ( 0.000 2.352 0.000) 2.352 3.905 ( 0.000 -2.067 0.000) 2.067 3.937 ( 0.000 -0.738 0.000) 0.738 3.951 ( 0.000 1.663 0.000) 1.663 4.002 ( 0.000 4.993 0.000) 4.993 4.064 ( 0.000 -3.723 0.000) 3.723 4.109 ( 0.000 1.362 0.000) 1.362 4.179 ( 0.000 2.179 0.000) 2.179 4.190 ( 0.000 1.411 0.000) 1.411 4.229 ( 0.000 -1.731 0.000) 1.731 4.263 ( 0.000 -3.506 0.000) 3.506 4.308 ( 0.000 -0.028 0.000) 0.028 4.331 ( 0.000 0.798 0.000) 0.798 4.407 ( 0.000 -2.397 0.000) 2.397 4.442 ( 0.000 -4.942 0.000) 4.942 4.461 ( 0.000 -1.716 0.000) 1.716 4.485 ( 0.000 -8.529 0.000) 8.529 4.508 ( 0.000 -3.316 0.000) 3.316 4.624 ( 0.000 2.014 0.000) 2.014 4.645 ( 0.000 11.213 0.000) 11.213 4.680 ( 0.000 -1.769 0.000) 1.769 4.814 ( 0.000 0.756 0.000) 0.756 4.837 ( 0.000 1.796 0.000) 1.796 4.847 ( 0.000 -3.359 0.000) 3.359 4.950 ( 0.000 -0.585 0.000) 0.585 4.981 ( 0.000 -0.734 0.000) 0.734 4.991 ( 0.000 -1.968 0.000) 1.968 5.008 ( 0.000 -5.302 0.000) 5.302 5.012 ( 0.000 -1.809 0.000) 1.809 5.025 ( 0.000 -0.938 0.000) 0.938 5.072 ( 0.000 4.392 0.000) 4.392 5.183 ( 0.000 -0.239 0.000) 0.239 5.197 ( 0.000 -3.039 0.000) 3.039 5.225 ( 0.000 -0.190 0.000) 0.190 5.450 ( 0.000 0.660 0.000) 0.660 5.584 ( 0.000 0.322 0.000) 0.322 5.615 ( 0.000 0.791 0.000) 0.791 5.650 ( 0.000 2.097 0.000) 2.097 5.679 ( 0.000 -2.050 0.000) 2.050 5.751 ( 0.000 -4.515 0.000) 4.515 5.759 ( 0.000 6.396 0.000) 6.396 5.803 ( 0.000 6.135 0.000) 6.135 5.831 ( 0.000 6.014 0.000) 6.014 5.873 ( 0.000 2.031 0.000) 2.031 5.880 ( 0.000 5.661 0.000) 5.661 5.892 ( 0.000 -2.241 0.000) 2.241 5.938 ( 0.000 -0.314 0.000) 0.314 5.959 ( 0.000 -4.750 0.000) 4.750 6.054 ( 0.000 3.272 0.000) 3.272 6.169 ( 0.000 -1.351 0.000) 1.351 6.418 ( 0.000 -3.606 0.000) 3.606 6.436 ( 0.000 -2.107 0.000) 2.107 6.548 ( 0.000 2.250 0.000) 2.250 6.549 ( 0.000 2.473 0.000) 2.473 6.636 ( 0.000 0.033 0.000) 0.033 6.688 ( 0.000 -1.245 0.000) 1.245 6.778 ( 0.000 5.084 0.000) 5.084 6.788 ( 0.000 1.806 0.000) 1.806 6.891 ( 0.000 1.697 0.000) 1.697 6.921 ( 0.000 -3.342 0.000) 3.342 6.990 ( 0.000 0.058 0.000) 0.058 7.026 ( 0.000 -2.147 0.000) 2.147 7.141 ( 0.000 -1.046 0.000) 1.046 7.194 ( 0.000 0.143 0.000) 0.143 7.217 ( 0.000 -0.742 0.000) 0.742 7.355 ( 0.000 -2.823 0.000) 2.823 7.374 ( 0.000 -0.511 0.000) 0.511 7.450 ( 0.000 -5.753 0.000) 5.753 7.558 ( 0.000 0.430 0.000) 0.430 7.781 ( 0.000 -7.499 0.000) 7.499 7.833 ( 0.000 5.316 0.000) 5.316 8.009 ( 0.000 -1.091 0.000) 1.091 8.234 ( 0.000 3.234 0.000) 3.234 8.264 ( 0.000 0.107 0.000) 0.107 8.309 ( 0.000 0.724 0.000) 0.724 8.321 ( 0.000 1.745 0.000) 1.745 10.384 ( 0.000 1.806 0.000) 1.806 10.554 ( 0.000 -0.452 0.000) 0.452 10.625 ( 0.000 -1.561 0.000) 1.561 10.626 ( 0.000 7.689 0.000) 7.689 10.640 ( 0.000 -7.169 0.000) 7.169 10.686 ( 0.000 -0.747 0.000) 0.747 10.690 ( 0.000 1.477 0.000) 1.477 10.792 ( 0.000 0.800 0.000) 0.800 10.832 ( 0.000 -0.465 0.000) 0.465 10.938 ( 0.000 2.539 0.000) 2.539 10.965 ( 0.000 -0.364 0.000) 0.364 10.971 ( 0.000 1.073 0.000) 1.073 11.040 ( 0.000 -4.578 0.000) 4.578 11.063 ( 0.000 -1.646 0.000) 1.646 11.107 ( 0.000 -0.677 0.000) 0.677 11.125 ( 0.000 0.165 0.000) 0.165 11.132 ( 0.000 0.129 0.000) 0.129 11.359 ( 0.000 -4.822 0.000) 4.822 11.447 ( 0.000 -2.084 0.000) 2.084 11.473 ( 0.000 0.663 0.000) 0.663 11.517 ( 0.000 1.108 0.000) 1.108 11.521 ( 0.000 -7.275 0.000) 7.275 11.694 ( 0.000 3.108 0.000) 3.108 11.701 ( 0.000 2.061 0.000) 2.061 11.715 ( 0.000 5.123 0.000) 5.123 11.834 ( 0.000 1.576 0.000) 1.576 11.889 ( 0.000 3.171 0.000) 3.171 11.957 ( 0.000 0.586 0.000) 0.586 12.084 ( 0.000 6.140 0.000) 6.140 12.145 ( 0.000 7.694 0.000) 7.694 12.269 ( 0.000 1.205 0.000) 1.205 12.409 ( 0.000 -3.834 0.000) 3.834 12.490 ( 0.000 -0.109 0.000) 0.109 12.543 ( 0.000 -2.737 0.000) 2.737 12.621 ( 0.000 -6.270 0.000) 6.270 12.681 ( 0.000 -5.212 0.000) 5.212 12.775 ( 0.000 1.090 0.000) 1.090 12.823 ( 0.000 -0.225 0.000) 0.225 13.087 ( 0.000 2.685 0.000) 2.685 13.210 ( 0.000 -2.112 0.000) 2.112 20.752 ( 0.000 4.082 0.000) 4.082 20.897 ( 0.000 4.998 0.000) 4.998 20.928 ( 0.000 3.558 0.000) 3.558 20.947 ( 0.000 -3.618 0.000) 3.618 21.057 ( 0.000 3.740 0.000) 3.740 21.075 ( 0.000 -2.032 0.000) 2.032 21.277 ( 0.000 -7.554 0.000) 7.554 21.336 ( 0.000 2.421 0.000) 2.421 21.424 ( 0.000 -1.987 0.000) 1.987 21.503 ( 0.000 -1.326 0.000) 1.326 21.633 ( 0.000 -5.830 0.000) 5.830 21.643 ( 0.000 0.122 0.000) 0.122 21.650 ( 0.000 0.015 0.000) 0.015 21.831 ( 0.000 9.210 0.000) 9.210 21.995 ( 0.000 -7.185 0.000) 7.185 22.017 ( 0.000 7.693 0.000) 7.693 22.331 ( 0.000 12.061 0.000) 12.061 22.713 ( 0.000 -6.220 0.000) 6.220 22.952 ( 0.000 -6.320 0.000) 6.320 23.003 ( 0.000 -5.004 0.000) 5.004 23.081 ( 0.000 4.027 0.000) 4.027 23.414 ( 0.000 -7.483 0.000) 7.483 23.552 ( 0.000 3.275 0.000) 3.275 23.705 ( 0.000 -2.753 0.000) 2.753 25.627 ( 0.000 1.974 0.000) 1.974 25.639 ( 0.000 1.878 0.000) 1.878 25.689 ( 0.000 -0.709 0.000) 0.709 25.690 ( 0.000 -0.130 0.000) 0.130 25.690 ( 0.000 1.656 0.000) 1.656 25.763 ( 0.000 1.996 0.000) 1.996 25.770 ( 0.000 -1.001 0.000) 1.001 25.901 ( 0.000 -2.918 0.000) 2.918 ======================= Grid point 6 (5/27) ======================= q-point: ( 0.20 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-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 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 6.10e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 20.401 12.452 0.000) 23.901 0.936 ( 20.720 21.008 0.000) 29.507 1.195 ( 7.162 -3.907 0.000) 8.158 1.342 ( 26.471 25.597 0.000) 36.823 1.665 ( 11.661 -13.023 0.000) 17.481 1.701 ( 3.727 6.600 0.000) 7.579 1.725 ( -2.278 2.886 0.000) 3.676 1.858 ( -0.849 -0.334 0.000) 0.912 1.929 ( -1.117 -3.446 0.000) 3.623 1.985 ( 1.532 -0.807 0.000) 1.731 2.061 ( 6.212 -1.148 0.000) 6.318 2.130 ( -1.248 4.504 0.000) 4.674 2.191 ( -12.491 -4.058 0.000) 13.134 2.193 ( 5.553 -7.416 0.000) 9.265 2.317 ( -3.796 -1.365 0.000) 4.034 2.357 ( -3.426 -0.967 0.000) 3.559 2.424 ( -1.636 2.028 0.000) 2.605 2.494 ( -6.709 -4.099 0.000) 7.862 2.513 ( 2.809 4.398 0.000) 5.219 2.584 ( 5.441 -5.757 0.000) 7.922 2.604 ( -2.769 0.874 0.000) 2.904 2.701 ( 2.239 -3.563 0.000) 4.208 2.777 ( -0.643 4.252 0.000) 4.300 2.815 ( 2.629 -5.558 0.000) 6.148 2.850 ( -1.191 -7.707 0.000) 7.799 2.870 ( 2.886 4.269 0.000) 5.153 2.914 ( -3.022 5.712 0.000) 6.462 3.003 ( -0.353 -5.853 0.000) 5.864 3.029 ( 3.918 8.249 0.000) 9.132 3.110 ( -0.154 -9.651 0.000) 9.652 3.113 ( -1.349 -1.252 0.000) 1.841 3.137 ( 1.428 4.452 0.000) 4.676 3.249 ( 5.902 3.217 0.000) 6.722 3.431 ( 0.694 -3.306 0.000) 3.378 3.440 ( 2.573 3.328 0.000) 4.207 3.502 ( 1.305 6.642 0.000) 6.769 3.535 ( -1.943 -2.720 0.000) 3.343 3.564 ( -2.679 -2.542 0.000) 3.693 3.573 ( 7.437 -0.010 0.000) 7.437 3.581 ( 5.739 0.688 0.000) 5.780 3.658 ( -3.322 -1.836 0.000) 3.796 3.699 ( 8.004 -0.969 0.000) 8.063 3.723 ( -0.911 4.188 0.000) 4.286 3.790 ( 0.851 4.504 0.000) 4.584 3.813 ( -1.352 -2.599 0.000) 2.930 3.847 ( -1.405 2.181 0.000) 2.595 3.877 ( 0.519 -2.054 0.000) 2.119 3.964 ( -0.284 2.178 0.000) 2.196 3.983 ( -0.142 -1.249 0.000) 1.257 4.094 ( 0.311 -5.964 0.000) 5.972 4.105 ( -5.198 2.162 0.000) 5.629 4.133 ( -5.214 -6.121 0.000) 8.041 4.162 ( 0.586 3.929 0.000) 3.972 4.168 ( 1.811 2.296 0.000) 2.924 4.277 ( -2.049 3.687 0.000) 4.218 4.291 ( 0.680 -3.411 0.000) 3.478 4.332 ( -4.754 -3.174 0.000) 5.716 4.378 ( 0.226 2.024 0.000) 2.037 4.400 ( -2.804 -3.839 0.000) 4.754 4.423 ( -9.875 -0.697 0.000) 9.900 4.471 ( 0.384 -5.465 0.000) 5.478 4.496 ( -0.582 1.649 0.000) 1.748 4.554 ( -4.271 -3.057 0.000) 5.252 4.607 ( -4.235 -1.356 0.000) 4.447 4.637 ( -8.795 1.767 0.000) 8.971 4.647 ( -8.412 -0.794 0.000) 8.450 4.680 ( -9.853 2.079 0.000) 10.070 4.777 ( 6.634 5.435 0.000) 8.576 4.885 ( -10.478 -7.367 0.000) 12.809 4.942 ( -1.885 -1.438 0.000) 2.370 4.952 ( 0.787 -1.899 0.000) 2.056 5.013 ( 2.076 0.324 0.000) 2.101 5.065 ( 1.051 -6.334 0.000) 6.420 5.089 ( 0.980 -4.659 0.000) 4.761 5.143 ( 5.535 1.873 0.000) 5.844 5.184 ( -0.129 2.218 0.000) 2.222 5.255 ( 3.200 -1.558 0.000) 3.559 5.276 ( 5.127 -1.518 0.000) 5.347 5.371 ( -4.323 2.827 0.000) 5.165 5.477 ( -7.861 -2.248 0.000) 8.176 5.573 ( -5.766 2.802 0.000) 6.410 5.691 ( -0.718 4.495 0.000) 4.552 5.754 ( 0.671 0.320 0.000) 0.743 5.758 ( -1.829 2.396 0.000) 3.015 5.772 ( -3.290 -1.750 0.000) 3.726 5.795 ( 2.757 1.369 0.000) 3.078 5.812 ( 3.068 9.579 0.000) 10.058 5.873 ( 0.487 4.505 0.000) 4.532 5.879 ( 1.887 -3.330 0.000) 3.827 5.953 ( 3.241 -3.714 0.000) 4.929 5.973 ( 2.719 2.503 0.000) 3.696 6.015 ( 5.763 4.875 0.000) 7.549 6.101 ( 3.729 2.069 0.000) 4.264 6.185 ( -0.247 -1.623 0.000) 1.641 6.270 ( -9.529 3.236 0.000) 10.063 6.362 ( -6.356 1.860 0.000) 6.623 6.553 ( 3.305 2.437 0.000) 4.107 6.627 ( 5.428 -2.666 0.000) 6.048 6.670 ( 0.604 -0.195 0.000) 0.635 6.688 ( 0.548 -0.149 0.000) 0.567 6.769 ( -1.205 2.309 0.000) 2.605 6.824 ( 5.148 3.623 0.000) 6.295 6.867 ( -3.249 -4.810 0.000) 5.805 6.919 ( -1.434 6.179 0.000) 6.343 7.009 ( 5.915 -3.521 0.000) 6.884 7.094 ( 4.513 -1.155 0.000) 4.659 7.150 ( 1.608 -2.292 0.000) 2.800 7.231 ( -0.760 1.988 0.000) 2.129 7.262 ( 5.666 -1.217 0.000) 5.795 7.325 ( 0.173 -4.536 0.000) 4.539 7.430 ( -1.838 -4.459 0.000) 4.823 7.460 ( 1.281 -6.006 0.000) 6.141 7.646 ( 7.180 -0.569 0.000) 7.203 7.751 ( -0.231 -2.848 0.000) 2.857 7.899 ( 4.361 2.860 0.000) 5.215 8.041 ( 3.163 -1.391 0.000) 3.455 8.159 ( -6.260 4.420 0.000) 7.663 8.228 ( -7.438 1.256 0.000) 7.543 8.268 ( -4.262 0.450 0.000) 4.286 8.303 ( -0.320 -3.227 0.000) 3.243 10.384 ( 0.254 3.035 0.000) 3.046 10.481 ( -4.071 -0.074 0.000) 4.071 10.585 ( -3.212 5.538 0.000) 6.403 10.590 ( -2.304 -0.198 0.000) 2.312 10.639 ( -0.322 -5.618 0.000) 5.627 10.661 ( -2.874 -0.444 0.000) 2.908 10.720 ( -2.139 -0.321 0.000) 2.163 10.771 ( 2.904 1.088 0.000) 3.102 10.863 ( -7.118 -3.323 0.000) 7.855 10.869 ( 3.248 -1.941 0.000) 3.784 10.963 ( -2.267 2.528 0.000) 3.395 11.035 ( 6.156 2.106 0.000) 6.507 11.044 ( 6.488 -1.143 0.000) 6.588 11.103 ( -0.110 -3.685 0.000) 3.687 11.158 ( 5.128 5.175 0.000) 7.286 11.176 ( 3.134 0.646 0.000) 3.200 11.280 ( 8.228 -8.531 0.000) 11.853 11.360 ( -0.937 -3.991 0.000) 4.099 11.452 ( -2.310 0.087 0.000) 2.311 11.475 ( 2.087 -2.058 0.000) 2.931 11.538 ( 4.162 -4.254 0.000) 5.951 11.560 ( 4.828 1.000 0.000) 4.931 11.649 ( -4.099 2.621 0.000) 4.866 11.681 ( -1.281 1.444 0.000) 1.930 11.784 ( -6.218 5.574 0.000) 8.351 11.819 ( 4.384 2.511 0.000) 5.052 11.906 ( 7.798 1.352 0.000) 7.914 12.006 ( 1.231 -2.717 0.000) 2.983 12.045 ( -5.228 7.644 0.000) 9.261 12.062 ( -3.688 6.319 0.000) 7.317 12.250 ( -3.944 2.397 0.000) 4.615 12.421 ( 1.561 -3.994 0.000) 4.288 12.459 ( -5.619 -0.374 0.000) 5.632 12.490 ( 0.600 -0.695 0.000) 0.918 12.593 ( -1.691 -4.800 0.000) 5.089 12.705 ( -0.998 -8.044 0.000) 8.106 12.853 ( 6.187 0.848 0.000) 6.245 12.926 ( 8.181 -1.216 0.000) 8.271 13.097 ( 0.565 2.012 0.000) 2.090 13.213 ( -0.124 -2.082 0.000) 2.086 20.754 ( 0.148 3.701 0.000) 3.704 20.806 ( -2.518 4.537 0.000) 5.188 20.861 ( -2.522 4.120 0.000) 4.831 20.963 ( -6.096 0.959 0.000) 6.171 21.046 ( 3.919 1.558 0.000) 4.218 21.161 ( 5.224 0.089 0.000) 5.225 21.287 ( 0.632 -5.507 0.000) 5.544 21.339 ( -0.527 2.535 0.000) 2.589 21.496 ( 2.828 -3.841 0.000) 4.770 21.543 ( 3.507 -2.627 0.000) 4.382 21.579 ( -4.182 -1.047 0.000) 4.311 21.635 ( 0.641 1.912 0.000) 2.017 21.718 ( 4.500 -2.486 0.000) 5.141 21.809 ( -1.945 7.719 0.000) 7.960 21.927 ( -5.773 -4.767 0.000) 7.487 21.956 ( -4.064 8.973 0.000) 9.851 22.341 ( 0.916 8.137 0.000) 8.188 22.713 ( -12.046 -0.857 0.000) 12.076 22.742 ( 2.424 -8.284 0.000) 8.631 22.995 ( -3.997 -10.097 0.000) 10.860 23.136 ( 5.120 4.388 0.000) 6.744 23.460 ( 4.120 -7.114 0.000) 8.221 23.521 ( -3.082 3.641 0.000) 4.770 23.730 ( -0.467 -5.324 0.000) 5.344 25.627 ( 0.029 1.683 0.000) 1.683 25.631 ( -0.507 1.622 0.000) 1.700 25.662 ( -1.228 0.542 0.000) 1.342 25.687 ( -0.550 -0.550 0.000) 0.778 25.716 ( 1.169 0.914 0.000) 1.483 25.762 ( -0.454 2.800 0.000) 2.837 25.785 ( 1.313 -0.921 0.000) 1.603 25.870 ( -1.424 -0.678 0.000) 1.578 ======================= Grid point 7 (6/27) ======================= q-point: ( 0.40 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-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 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 6.10e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 23.385 3.888 0.000) 23.706 1.292 ( 14.611 19.950 0.000) 24.728 1.372 ( 7.963 0.279 0.000) 7.968 1.584 ( -8.048 -1.351 0.000) 8.160 1.677 ( -8.334 7.602 0.000) 11.280 1.742 ( -10.730 -0.840 0.000) 10.763 1.851 ( 3.390 6.248 0.000) 7.108 1.864 ( -1.295 3.214 0.000) 3.465 1.936 ( 3.153 -0.408 0.000) 3.179 1.953 ( 11.084 -0.936 0.000) 11.124 2.067 ( -5.025 3.289 0.000) 6.006 2.073 ( 1.693 -1.933 0.000) 2.569 2.172 ( 5.356 -5.998 0.000) 8.041 2.268 ( 1.896 -3.889 0.000) 4.326 2.278 ( -1.852 -3.061 0.000) 3.577 2.315 ( -3.834 -5.937 0.000) 7.067 2.427 ( 1.933 -2.321 0.000) 3.020 2.427 ( 1.741 -1.696 0.000) 2.430 2.604 ( 4.275 -1.961 0.000) 4.703 2.610 ( 5.696 4.150 0.000) 7.047 2.693 ( 1.796 -4.428 0.000) 4.778 2.717 ( -3.023 2.523 0.000) 3.938 2.760 ( 1.890 -1.252 0.000) 2.267 2.790 ( -2.788 -6.189 0.000) 6.788 2.860 ( -1.697 5.319 0.000) 5.583 2.874 ( -0.335 1.748 0.000) 1.780 2.981 ( 7.705 2.954 0.000) 8.252 3.014 ( 7.818 -2.359 0.000) 8.166 3.088 ( 0.345 -2.659 0.000) 2.681 3.129 ( 4.961 3.417 0.000) 6.024 3.219 ( 4.210 -1.312 0.000) 4.410 3.221 ( 4.321 3.196 0.000) 5.375 3.315 ( -0.550 -2.201 0.000) 2.269 3.369 ( -11.322 0.335 0.000) 11.327 3.379 ( -1.087 3.175 0.000) 3.356 3.430 ( -3.503 -0.459 0.000) 3.533 3.446 ( -3.601 -4.309 0.000) 5.615 3.493 ( -3.993 -4.663 0.000) 6.139 3.618 ( -1.311 2.051 0.000) 2.434 3.619 ( -1.318 3.973 0.000) 4.186 3.694 ( 1.755 5.758 0.000) 6.019 3.723 ( 1.079 4.674 0.000) 4.797 3.768 ( -5.472 3.912 0.000) 6.726 3.774 ( -2.518 4.554 0.000) 5.203 3.834 ( 3.658 1.263 0.000) 3.869 3.911 ( -3.798 -1.848 0.000) 4.224 3.965 ( -1.785 3.427 0.000) 3.864 3.970 ( 4.252 -4.943 0.000) 6.520 4.015 ( 9.161 -2.377 0.000) 9.464 4.031 ( -1.306 -4.758 0.000) 4.934 4.049 ( -4.554 -0.652 0.000) 4.601 4.096 ( -0.404 -1.761 0.000) 1.807 4.103 ( 2.908 -3.467 0.000) 4.525 4.181 ( -1.092 -1.265 0.000) 1.671 4.210 ( 2.786 1.659 0.000) 3.243 4.212 ( 0.069 1.771 0.000) 1.772 4.281 ( 1.034 -3.734 0.000) 3.874 4.338 ( -2.186 -4.796 0.000) 5.271 4.348 ( 0.661 -3.713 0.000) 3.772 4.389 ( -10.133 -1.923 0.000) 10.314 4.409 ( -0.360 0.032 0.000) 0.361 4.451 ( -1.355 1.432 0.000) 1.972 4.474 ( -3.914 -1.975 0.000) 4.384 4.489 ( -7.300 -1.185 0.000) 7.396 4.521 ( -0.360 -2.181 0.000) 2.210 4.585 ( -2.017 -8.037 0.000) 8.286 4.608 ( 1.431 -6.411 0.000) 6.568 4.657 ( -7.063 -8.814 0.000) 11.295 4.907 ( 2.803 4.406 0.000) 5.222 4.919 ( -0.469 0.768 0.000) 0.900 4.970 ( 3.646 4.421 0.000) 5.731 5.065 ( -3.377 3.191 0.000) 4.646 5.074 ( 4.998 1.400 0.000) 5.190 5.116 ( 3.919 -4.281 0.000) 5.803 5.177 ( -1.027 -0.009 0.000) 1.027 5.214 ( 2.044 2.756 0.000) 3.431 5.234 ( -8.759 4.392 0.000) 9.798 5.308 ( -7.667 1.502 0.000) 7.813 5.338 ( 0.918 1.750 0.000) 1.976 5.341 ( 2.556 0.156 0.000) 2.561 5.524 ( 2.477 -0.808 0.000) 2.606 5.612 ( -5.081 1.742 0.000) 5.371 5.685 ( 0.348 -2.632 0.000) 2.654 5.720 ( -2.315 -1.547 0.000) 2.784 5.820 ( 4.210 1.042 0.000) 4.337 5.838 ( 0.699 7.637 0.000) 7.669 5.860 ( 0.747 5.608 0.000) 5.658 5.907 ( 3.500 -3.412 0.000) 4.888 5.938 ( -3.164 -1.826 0.000) 3.653 5.953 ( -0.463 -1.345 0.000) 1.422 6.030 ( 2.314 2.808 0.000) 3.639 6.054 ( -0.492 3.396 0.000) 3.432 6.160 ( -0.205 0.703 0.000) 0.732 6.184 ( 2.940 2.201 0.000) 3.673 6.192 ( -1.146 2.631 0.000) 2.870 6.226 ( -3.749 3.126 0.000) 4.881 6.617 ( -0.241 0.672 0.000) 0.714 6.627 ( -2.223 1.726 0.000) 2.815 6.673 ( 3.529 1.729 0.000) 3.930 6.721 ( 1.062 -2.192 0.000) 2.436 6.802 ( -2.596 -3.459 0.000) 4.325 6.823 ( -5.168 5.000 0.000) 7.191 6.868 ( 8.404 0.027 0.000) 8.404 6.955 ( 2.976 2.175 0.000) 3.686 7.120 ( 0.853 0.695 0.000) 1.100 7.186 ( -3.498 1.957 0.000) 4.009 7.188 ( 8.369 -2.532 0.000) 8.744 7.265 ( 7.640 -5.509 0.000) 9.419 7.309 ( -2.935 -2.837 0.000) 4.082 7.357 ( 2.305 -5.145 0.000) 5.637 7.385 ( -1.681 -4.593 0.000) 4.891 7.412 ( -5.410 -6.355 0.000) 8.346 7.777 ( 7.353 2.294 0.000) 7.703 7.864 ( 9.104 -1.576 0.000) 9.239 7.980 ( -10.645 3.760 0.000) 11.289 8.002 ( 5.929 4.045 0.000) 7.178 8.047 ( -8.715 1.156 0.000) 8.791 8.135 ( 5.419 -1.850 0.000) 5.726 8.145 ( -7.129 1.899 0.000) 7.377 8.245 ( -4.687 -2.533 0.000) 5.327 10.405 ( 1.668 4.566 0.000) 4.861 10.430 ( -1.011 1.651 0.000) 1.936 10.518 ( -2.339 2.317 0.000) 3.292 10.531 ( -3.226 3.084 0.000) 4.463 10.622 ( 0.403 -2.315 0.000) 2.349 10.634 ( -0.125 -1.736 0.000) 1.740 10.675 ( -1.015 -1.676 0.000) 1.959 10.720 ( -5.500 -4.993 0.000) 7.428 10.853 ( 3.777 0.484 0.000) 3.808 10.918 ( -2.508 2.112 0.000) 3.279 10.956 ( 4.883 -3.017 0.000) 5.740 11.054 ( -4.075 -3.945 0.000) 5.671 11.176 ( 5.884 -1.529 0.000) 6.080 11.201 ( 7.611 1.446 0.000) 7.747 11.231 ( 1.078 0.011 0.000) 1.078 11.262 ( 4.930 6.304 0.000) 8.003 11.307 ( -3.900 0.898 0.000) 4.002 11.379 ( -4.730 -1.163 0.000) 4.871 11.406 ( 4.460 -3.428 0.000) 5.625 11.521 ( -7.077 4.407 0.000) 8.337 11.549 ( 4.427 -1.885 0.000) 4.812 11.632 ( -3.255 -1.608 0.000) 3.630 11.657 ( 5.749 -5.986 0.000) 8.300 11.698 ( 2.629 -1.195 0.000) 2.888 11.733 ( 5.340 5.028 0.000) 7.334 11.876 ( 1.615 4.794 0.000) 5.059 11.901 ( -7.426 5.933 0.000) 9.505 11.968 ( -4.999 -3.201 0.000) 5.936 12.031 ( 1.898 1.494 0.000) 2.416 12.101 ( 9.210 0.637 0.000) 9.232 12.119 ( -6.399 3.869 0.000) 7.478 12.291 ( -8.737 -1.133 0.000) 8.811 12.497 ( 3.119 -1.072 0.000) 3.298 12.542 ( 4.230 -3.013 0.000) 5.193 12.552 ( -2.322 -2.142 0.000) 3.159 12.638 ( -4.541 -5.967 0.000) 7.498 12.988 ( 6.123 1.601 0.000) 6.328 13.082 ( -2.547 1.733 0.000) 3.081 13.093 ( 6.827 -2.051 0.000) 7.128 13.189 ( -2.532 -2.025 0.000) 3.242 20.769 ( 1.526 2.732 0.000) 3.129 20.799 ( 0.866 2.741 0.000) 2.874 20.812 ( -2.183 3.025 0.000) 3.731 20.846 ( -4.287 1.502 0.000) 4.542 21.149 ( 5.922 2.498 0.000) 6.427 21.242 ( 0.257 -1.293 0.000) 1.318 21.299 ( 0.226 -4.652 0.000) 4.657 21.299 ( -1.834 -0.101 0.000) 1.837 21.511 ( -1.221 3.402 0.000) 3.615 21.521 ( -0.751 1.760 0.000) 1.914 21.615 ( 4.775 -0.298 0.000) 4.785 21.673 ( 2.898 5.388 0.000) 6.118 21.742 ( -5.428 -0.599 0.000) 5.461 21.750 ( -3.694 6.934 0.000) 7.857 21.851 ( 1.809 -0.811 0.000) 1.982 21.896 ( -1.910 4.145 0.000) 4.564 22.384 ( 3.761 0.921 0.000) 3.872 22.508 ( -8.046 -2.985 0.000) 8.582 22.804 ( 3.567 -11.337 0.000) 11.885 22.893 ( -4.984 -12.226 0.000) 13.203 23.274 ( 7.558 4.396 0.000) 8.744 23.423 ( -6.260 4.059 0.000) 7.461 23.565 ( 5.571 -6.257 0.000) 8.378 23.673 ( -4.445 -5.501 0.000) 7.073 25.625 ( 0.018 1.267 0.000) 1.267 25.629 ( -0.038 0.969 0.000) 0.969 25.646 ( 0.028 0.988 0.000) 0.988 25.664 ( -1.347 0.070 0.000) 1.349 25.737 ( 0.811 1.782 0.000) 1.958 25.751 ( -0.553 2.898 0.000) 2.951 25.818 ( 1.621 -0.815 0.000) 1.815 25.847 ( -1.177 -0.703 0.000) 1.370 ======================= Grid point 10 (7/27) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-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 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 6.10e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 0.000 -15.231 0.000) 15.231 0.905 ( 0.000 15.231 0.000) 15.231 1.058 ( 0.000 -22.649 0.000) 22.649 1.058 ( 0.000 22.649 0.000) 22.649 1.828 ( 0.000 -2.876 0.000) 2.876 1.828 ( 0.000 2.876 0.000) 2.876 1.849 ( 0.000 -4.449 0.000) 4.449 1.849 ( 0.000 4.449 0.000) 4.449 1.875 ( 0.000 -2.510 0.000) 2.510 1.875 ( 0.000 2.510 0.000) 2.510 2.004 ( 0.000 -1.394 0.000) 1.394 2.004 ( 0.000 1.394 0.000) 1.394 2.171 ( 0.000 -22.634 0.000) 22.634 2.171 ( 0.000 22.634 0.000) 22.634 2.291 ( 0.000 -4.495 0.000) 4.495 2.291 ( 0.000 4.495 0.000) 4.495 2.457 ( 0.000 -0.342 0.000) 0.342 2.457 ( 0.000 0.342 0.000) 0.342 2.551 ( 0.000 -1.274 0.000) 1.274 2.551 ( 0.000 1.274 0.000) 1.274 2.661 ( 0.000 -8.543 0.000) 8.543 2.661 ( 0.000 8.543 0.000) 8.543 2.703 ( 0.000 -2.697 0.000) 2.697 2.703 ( 0.000 2.697 0.000) 2.697 2.851 ( 0.000 -4.489 0.000) 4.489 2.851 ( 0.000 4.489 0.000) 4.489 2.925 ( 0.000 -2.837 0.000) 2.837 2.925 ( 0.000 2.837 0.000) 2.837 3.068 ( 0.000 -1.744 0.000) 1.744 3.068 ( 0.000 1.744 0.000) 1.744 3.208 ( 0.000 -1.883 0.000) 1.883 3.208 ( 0.000 1.883 0.000) 1.883 3.242 ( 0.000 -6.975 0.000) 6.975 3.242 ( 0.000 6.975 0.000) 6.975 3.497 ( 0.000 -1.180 0.000) 1.180 3.497 ( 0.000 1.180 0.000) 1.180 3.523 ( 0.000 -0.875 0.000) 0.875 3.523 ( 0.000 0.875 0.000) 0.875 3.604 ( 0.000 -9.967 0.000) 9.967 3.604 ( 0.000 9.967 0.000) 9.967 3.687 ( 0.000 -4.288 0.000) 4.288 3.687 ( 0.000 4.288 0.000) 4.288 3.738 ( 0.000 -1.090 0.000) 1.090 3.738 ( 0.000 1.090 0.000) 1.090 3.833 ( 0.000 -2.101 0.000) 2.101 3.833 ( 0.000 2.101 0.000) 2.101 3.980 ( 0.000 -1.174 0.000) 1.174 3.980 ( 0.000 1.174 0.000) 1.174 4.001 ( 0.000 -8.724 0.000) 8.724 4.001 ( 0.000 8.724 0.000) 8.724 4.121 ( 0.000 -6.053 0.000) 6.053 4.121 ( 0.000 6.053 0.000) 6.053 4.240 ( 0.000 -1.765 0.000) 1.765 4.240 ( 0.000 1.765 0.000) 1.765 4.320 ( 0.000 -0.878 0.000) 0.878 4.320 ( 0.000 0.878 0.000) 0.878 4.328 ( 0.000 -0.854 0.000) 0.854 4.328 ( 0.000 0.854 0.000) 0.854 4.365 ( 0.000 -6.653 0.000) 6.653 4.365 ( 0.000 6.653 0.000) 6.653 4.418 ( 0.000 -3.239 0.000) 3.239 4.418 ( 0.000 3.239 0.000) 3.239 4.655 ( 0.000 -0.871 0.000) 0.871 4.655 ( 0.000 0.871 0.000) 0.871 4.826 ( 0.000 -0.212 0.000) 0.212 4.826 ( 0.000 0.212 0.000) 0.212 4.867 ( 0.000 -5.833 0.000) 5.833 4.867 ( 0.000 5.833 0.000) 5.833 4.892 ( 0.000 -5.593 0.000) 5.593 4.892 ( 0.000 5.593 0.000) 5.593 4.982 ( 0.000 -0.404 0.000) 0.404 4.982 ( 0.000 0.404 0.000) 0.404 4.986 ( 0.000 -0.436 0.000) 0.436 4.986 ( 0.000 0.436 0.000) 0.436 5.174 ( 0.000 -4.089 0.000) 4.089 5.174 ( 0.000 4.089 0.000) 4.089 5.182 ( 0.000 -0.484 0.000) 0.484 5.182 ( 0.000 0.484 0.000) 0.484 5.512 ( 0.000 -4.749 0.000) 4.749 5.512 ( 0.000 4.749 0.000) 4.749 5.660 ( 0.000 -3.211 0.000) 3.211 5.660 ( 0.000 3.211 0.000) 3.211 5.662 ( 0.000 -0.468 0.000) 0.468 5.662 ( 0.000 0.468 0.000) 0.468 5.876 ( 0.000 -1.980 0.000) 1.980 5.876 ( 0.000 1.980 0.000) 1.980 5.886 ( 0.000 -4.295 0.000) 4.295 5.886 ( 0.000 4.295 0.000) 4.295 5.915 ( 0.000 -0.803 0.000) 0.803 5.915 ( 0.000 0.803 0.000) 0.803 5.932 ( 0.000 -0.863 0.000) 0.863 5.932 ( 0.000 0.863 0.000) 0.863 6.124 ( 0.000 -2.836 0.000) 2.836 6.124 ( 0.000 2.836 0.000) 2.836 6.367 ( 0.000 -0.867 0.000) 0.867 6.367 ( 0.000 0.867 0.000) 0.867 6.595 ( 0.000 -0.406 0.000) 0.406 6.595 ( 0.000 0.406 0.000) 0.406 6.657 ( 0.000 -1.520 0.000) 1.520 6.657 ( 0.000 1.520 0.000) 1.520 6.836 ( 0.000 -3.513 0.000) 3.513 6.836 ( 0.000 3.513 0.000) 3.513 6.878 ( 0.000 -3.196 0.000) 3.196 6.878 ( 0.000 3.196 0.000) 3.196 6.999 ( 0.000 -0.390 0.000) 0.390 6.999 ( 0.000 0.390 0.000) 0.390 7.159 ( 0.000 -2.706 0.000) 2.706 7.159 ( 0.000 2.706 0.000) 2.706 7.260 ( 0.000 -4.563 0.000) 4.563 7.260 ( 0.000 4.563 0.000) 4.563 7.374 ( 0.000 -1.077 0.000) 1.077 7.374 ( 0.000 1.077 0.000) 1.077 7.624 ( 0.000 -5.712 0.000) 5.712 7.624 ( 0.000 5.712 0.000) 5.712 7.946 ( 0.000 -4.466 0.000) 4.466 7.946 ( 0.000 4.466 0.000) 4.466 8.265 ( 0.000 -0.135 0.000) 0.135 8.265 ( 0.000 0.135 0.000) 0.135 8.337 ( 0.000 -0.761 0.000) 0.761 8.337 ( 0.000 0.761 0.000) 0.761 10.477 ( 0.000 -6.602 0.000) 6.602 10.477 ( 0.000 6.602 0.000) 6.602 10.573 ( 0.000 -2.135 0.000) 2.135 10.573 ( 0.000 2.135 0.000) 2.135 10.696 ( 0.000 -0.671 0.000) 0.671 10.696 ( 0.000 0.671 0.000) 0.671 10.811 ( 0.000 -1.143 0.000) 1.143 10.811 ( 0.000 1.143 0.000) 1.143 10.823 ( 0.000 -9.414 0.000) 9.414 10.823 ( 0.000 9.414 0.000) 9.414 10.978 ( 0.000 -0.829 0.000) 0.829 10.978 ( 0.000 0.829 0.000) 0.829 11.033 ( 0.000 -1.212 0.000) 1.212 11.033 ( 0.000 1.212 0.000) 1.212 11.112 ( 0.000 -1.102 0.000) 1.102 11.112 ( 0.000 1.102 0.000) 1.102 11.216 ( 0.000 -6.742 0.000) 6.742 11.216 ( 0.000 6.742 0.000) 6.742 11.430 ( 0.000 -1.162 0.000) 1.162 11.430 ( 0.000 1.162 0.000) 1.162 11.512 ( 0.000 -1.548 0.000) 1.548 11.512 ( 0.000 1.548 0.000) 1.548 11.728 ( 0.000 -0.039 0.000) 0.039 11.728 ( 0.000 0.039 0.000) 0.039 11.811 ( 0.000 -3.126 0.000) 3.126 11.811 ( 0.000 3.126 0.000) 3.126 11.952 ( 0.000 -1.722 0.000) 1.722 11.952 ( 0.000 1.722 0.000) 1.722 12.224 ( 0.000 -3.625 0.000) 3.625 12.224 ( 0.000 3.625 0.000) 3.625 12.321 ( 0.000 -3.607 0.000) 3.607 12.321 ( 0.000 3.607 0.000) 3.607 12.494 ( 0.000 -1.137 0.000) 1.137 12.494 ( 0.000 1.137 0.000) 1.137 12.559 ( 0.000 -3.408 0.000) 3.408 12.559 ( 0.000 3.408 0.000) 3.408 12.805 ( 0.000 -1.368 0.000) 1.368 12.805 ( 0.000 1.368 0.000) 1.368 13.152 ( 0.000 -3.064 0.000) 3.064 13.152 ( 0.000 3.064 0.000) 3.064 20.853 ( 0.000 -4.713 0.000) 4.713 20.853 ( 0.000 4.713 0.000) 4.713 21.008 ( 0.000 -4.238 0.000) 4.238 21.008 ( 0.000 4.238 0.000) 4.238 21.065 ( 0.000 -8.994 0.000) 8.994 21.065 ( 0.000 8.994 0.000) 8.994 21.202 ( 0.000 -9.411 0.000) 9.411 21.202 ( 0.000 9.411 0.000) 9.411 21.457 ( 0.000 -2.565 0.000) 2.565 21.457 ( 0.000 2.565 0.000) 2.565 21.646 ( 0.000 -0.318 0.000) 0.318 21.646 ( 0.000 0.318 0.000) 0.318 21.769 ( 0.000 -12.186 0.000) 12.186 21.769 ( 0.000 12.186 0.000) 12.186 22.037 ( 0.000 -6.589 0.000) 6.589 22.037 ( 0.000 6.589 0.000) 6.589 22.554 ( 0.000 -8.352 0.000) 8.352 22.554 ( 0.000 8.352 0.000) 8.352 22.897 ( 0.000 -2.612 0.000) 2.612 22.897 ( 0.000 2.612 0.000) 2.612 23.224 ( 0.000 -8.689 0.000) 8.689 23.224 ( 0.000 8.689 0.000) 8.689 23.631 ( 0.000 -3.743 0.000) 3.743 23.631 ( 0.000 3.743 0.000) 3.743 25.666 ( 0.000 -1.422 0.000) 1.422 25.666 ( 0.000 1.422 0.000) 1.422 25.676 ( 0.000 -1.231 0.000) 1.231 25.676 ( 0.000 1.231 0.000) 1.231 25.736 ( 0.000 -2.114 0.000) 2.114 25.736 ( 0.000 2.114 0.000) 2.114 25.826 ( 0.000 -3.545 0.000) 3.545 25.826 ( 0.000 3.545 0.000) 3.545 ======================= Grid point 12 (8/27) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-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 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 6.10e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 11.231 -11.530 0.000) 16.096 1.030 ( 11.231 11.530 0.000) 16.096 1.311 ( 19.372 -15.716 0.000) 24.946 1.311 ( 19.372 15.716 0.000) 24.946 1.820 ( 0.813 -3.505 0.000) 3.598 1.820 ( 0.813 3.505 0.000) 3.598 1.822 ( -2.830 -3.408 0.000) 4.430 1.822 ( -2.830 3.408 0.000) 4.430 1.957 ( 5.021 -6.154 0.000) 7.942 1.957 ( 5.021 6.154 0.000) 7.942 2.039 ( 3.258 -1.169 0.000) 3.462 2.039 ( 3.258 1.169 0.000) 3.462 2.182 ( -2.656 -12.547 0.000) 12.825 2.182 ( -2.656 12.547 0.000) 12.825 2.295 ( 0.225 -7.655 0.000) 7.659 2.295 ( 0.225 7.655 0.000) 7.659 2.460 ( -3.925 -9.173 0.000) 9.978 2.460 ( -3.925 9.173 0.000) 9.978 2.498 ( 2.926 -3.464 0.000) 4.535 2.498 ( 2.926 3.464 0.000) 4.535 2.647 ( -0.643 -8.347 0.000) 8.372 2.647 ( -0.643 8.347 0.000) 8.372 2.683 ( 0.730 -3.290 0.000) 3.370 2.683 ( 0.730 3.290 0.000) 3.370 2.871 ( 2.442 -3.502 0.000) 4.269 2.871 ( 2.442 3.502 0.000) 4.269 2.935 ( 1.415 -1.310 0.000) 1.928 2.935 ( 1.415 1.310 0.000) 1.928 3.053 ( -1.750 -1.940 0.000) 2.613 3.053 ( -1.750 1.940 0.000) 2.613 3.209 ( -0.020 -2.765 0.000) 2.765 3.209 ( -0.020 2.765 0.000) 2.765 3.342 ( 4.995 -4.522 0.000) 6.738 3.342 ( 4.995 4.522 0.000) 6.738 3.508 ( -2.329 -1.331 0.000) 2.683 3.508 ( -2.329 1.331 0.000) 2.683 3.556 ( -2.851 -7.166 0.000) 7.712 3.556 ( -2.851 7.166 0.000) 7.712 3.574 ( 6.885 -0.323 0.000) 6.893 3.574 ( 6.885 0.323 0.000) 6.893 3.680 ( 0.659 -5.180 0.000) 5.221 3.680 ( 0.659 5.180 0.000) 5.221 3.790 ( 3.551 -3.722 0.000) 5.144 3.790 ( 3.551 3.722 0.000) 5.144 3.828 ( -1.741 -5.066 0.000) 5.357 3.828 ( -1.741 5.066 0.000) 5.357 3.944 ( -1.727 -6.211 0.000) 6.447 3.944 ( -1.727 6.211 0.000) 6.447 3.974 ( -0.196 -4.717 0.000) 4.721 3.974 ( -0.196 4.717 0.000) 4.721 4.118 ( -0.650 -7.739 0.000) 7.767 4.118 ( -0.650 7.739 0.000) 7.767 4.239 ( -0.814 -2.704 0.000) 2.824 4.239 ( -0.814 2.704 0.000) 2.824 4.240 ( -6.869 -5.677 0.000) 8.911 4.240 ( -6.869 5.677 0.000) 8.911 4.315 ( -2.945 -2.056 0.000) 3.592 4.315 ( -2.945 2.056 0.000) 3.592 4.377 ( 3.901 -2.394 0.000) 4.577 4.377 ( 3.901 2.394 0.000) 4.577 4.443 ( 0.739 -3.831 0.000) 3.902 4.443 ( 0.739 3.831 0.000) 3.902 4.554 ( -10.214 -2.596 0.000) 10.538 4.554 ( -10.214 2.596 0.000) 10.538 4.651 ( -11.174 -0.716 0.000) 11.197 4.651 ( -11.174 0.716 0.000) 11.197 4.748 ( -11.557 -4.197 0.000) 12.296 4.748 ( -11.557 4.197 0.000) 12.296 4.929 ( 3.137 -3.369 0.000) 4.603 4.929 ( 3.137 3.369 0.000) 4.603 4.990 ( 3.756 -4.249 0.000) 5.671 4.990 ( 3.756 4.249 0.000) 5.671 4.997 ( 1.218 -4.518 0.000) 4.679 4.997 ( 1.218 4.518 0.000) 4.679 5.194 ( 3.002 -3.319 0.000) 4.476 5.194 ( 3.002 3.319 0.000) 4.476 5.227 ( 3.010 -2.006 0.000) 3.617 5.227 ( 3.010 2.006 0.000) 3.617 5.430 ( -5.191 -2.507 0.000) 5.765 5.430 ( -5.191 2.507 0.000) 5.765 5.661 ( -2.869 -4.810 0.000) 5.600 5.661 ( -2.869 4.810 0.000) 5.600 5.764 ( -0.264 -0.685 0.000) 0.734 5.764 ( -0.264 0.685 0.000) 0.734 5.798 ( -2.811 -0.399 0.000) 2.839 5.798 ( -2.811 0.399 0.000) 2.839 5.843 ( 1.525 -1.591 0.000) 2.204 5.843 ( 1.525 1.591 0.000) 2.204 5.986 ( 2.596 -3.314 0.000) 4.210 5.986 ( 2.596 3.314 0.000) 4.210 6.037 ( 8.513 -5.692 0.000) 10.241 6.037 ( 8.513 5.692 0.000) 10.241 6.142 ( 1.449 -2.261 0.000) 2.686 6.142 ( 1.449 2.261 0.000) 2.686 6.311 ( -6.232 -4.195 0.000) 7.513 6.311 ( -6.232 4.195 0.000) 7.513 6.600 ( 2.324 -0.534 0.000) 2.385 6.600 ( 2.324 0.534 0.000) 2.385 6.676 ( 0.567 -0.772 0.000) 0.958 6.676 ( 0.567 0.772 0.000) 0.958 6.801 ( -2.216 -1.401 0.000) 2.622 6.801 ( -2.216 1.401 0.000) 2.622 6.915 ( 4.618 -4.550 0.000) 6.483 6.915 ( 4.618 4.550 0.000) 6.483 7.065 ( 4.311 -3.370 0.000) 5.472 7.065 ( 4.311 3.370 0.000) 5.472 7.162 ( 0.179 -5.428 0.000) 5.431 7.162 ( 0.179 5.428 0.000) 5.431 7.261 ( 0.010 -0.911 0.000) 0.912 7.261 ( 0.010 0.911 0.000) 0.912 7.380 ( -0.595 -1.814 0.000) 1.909 7.380 ( -0.595 1.814 0.000) 1.909 7.672 ( 4.951 -2.851 0.000) 5.713 7.672 ( 4.951 2.851 0.000) 5.713 7.984 ( 3.536 -3.708 0.000) 5.123 7.984 ( 3.536 3.708 0.000) 5.123 8.223 ( -5.378 -1.646 0.000) 5.624 8.223 ( -5.378 1.646 0.000) 5.624 8.279 ( -4.031 -0.815 0.000) 4.113 8.279 ( -4.031 0.815 0.000) 4.113 10.493 ( 1.490 -6.672 0.000) 6.837 10.493 ( 1.490 6.672 0.000) 6.837 10.522 ( -2.736 -3.461 0.000) 4.412 10.522 ( -2.736 3.461 0.000) 4.412 10.699 ( -2.074 -1.765 0.000) 2.723 10.699 ( -2.074 1.765 0.000) 2.723 10.734 ( -6.718 -7.254 0.000) 9.887 10.734 ( -6.718 7.254 0.000) 9.887 10.814 ( 2.097 -2.653 0.000) 3.382 10.814 ( 2.097 2.653 0.000) 3.382 11.033 ( -1.222 -3.058 0.000) 3.293 11.033 ( -1.222 3.058 0.000) 3.293 11.044 ( 5.873 -0.943 0.000) 5.948 11.044 ( 5.873 0.943 0.000) 5.948 11.210 ( 7.860 -0.331 0.000) 7.867 11.210 ( 7.860 0.331 0.000) 7.867 11.239 ( 1.827 -5.250 0.000) 5.559 11.239 ( 1.827 5.250 0.000) 5.559 11.464 ( 2.887 -1.770 0.000) 3.386 11.464 ( 2.887 1.770 0.000) 3.386 11.517 ( 0.165 -3.825 0.000) 3.829 11.517 ( 0.165 3.825 0.000) 3.829 11.691 ( -2.643 -0.850 0.000) 2.776 11.691 ( -2.643 0.850 0.000) 2.776 11.882 ( 5.906 -2.676 0.000) 6.484 11.882 ( 5.906 2.676 0.000) 6.484 11.920 ( -2.860 -5.463 0.000) 6.167 11.920 ( -2.860 5.463 0.000) 6.167 12.153 ( -5.845 -1.679 0.000) 6.081 12.153 ( -5.845 1.679 0.000) 6.081 12.321 ( -2.089 -4.190 0.000) 4.682 12.321 ( -2.089 4.190 0.000) 4.682 12.468 ( -0.517 -1.027 0.000) 1.149 12.468 ( -0.517 1.027 0.000) 1.149 12.561 ( -0.256 -3.651 0.000) 3.660 12.561 ( -0.256 3.651 0.000) 3.660 12.887 ( 6.844 -2.010 0.000) 7.133 12.887 ( 6.844 2.010 0.000) 7.133 13.154 ( 0.011 -2.936 0.000) 2.936 13.154 ( 0.011 2.936 0.000) 2.936 20.833 ( -1.247 -2.270 0.000) 2.590 20.833 ( -1.247 2.270 0.000) 2.590 20.947 ( -4.407 -2.864 0.000) 5.256 20.947 ( -4.407 2.864 0.000) 5.256 21.121 ( 4.156 -6.944 0.000) 8.093 21.121 ( 4.156 6.944 0.000) 8.093 21.236 ( 1.772 -7.047 0.000) 7.266 21.236 ( 1.772 7.047 0.000) 7.266 21.492 ( 3.282 -2.174 0.000) 3.937 21.492 ( 3.282 2.174 0.000) 3.937 21.677 ( 3.037 -2.408 0.000) 3.876 21.677 ( 3.037 2.408 0.000) 3.876 21.742 ( -2.279 -10.424 0.000) 10.670 21.742 ( -2.279 10.424 0.000) 10.670 21.999 ( -3.528 -6.268 0.000) 7.193 21.999 ( -3.528 6.268 0.000) 7.193 22.537 ( -1.314 -9.512 0.000) 9.603 22.537 ( -1.314 9.512 0.000) 9.603 22.775 ( -9.423 -8.085 0.000) 12.416 22.775 ( -9.423 8.085 0.000) 12.416 23.280 ( 5.011 -8.338 0.000) 9.728 23.280 ( 5.011 8.338 0.000) 9.728 23.617 ( -1.918 -4.965 0.000) 5.322 23.617 ( -1.918 4.965 0.000) 5.322 25.657 ( -0.592 -0.957 0.000) 1.125 25.657 ( -0.592 0.957 0.000) 1.125 25.667 ( -0.726 -1.362 0.000) 1.544 25.667 ( -0.726 1.362 0.000) 1.544 25.753 ( 1.414 -1.963 0.000) 2.419 25.753 ( 1.414 1.963 0.000) 2.419 25.826 ( -0.174 -2.878 0.000) 2.884 25.826 ( -0.174 2.878 0.000) 2.884 ======================= Grid point 14 (9/27) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-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 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 6.10e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( 15.454 -4.600 0.000) 16.124 1.321 ( 15.454 4.600 0.000) 16.124 1.575 ( -3.442 -3.646 0.000) 5.014 1.575 ( -3.442 3.646 0.000) 5.014 1.792 ( 5.909 -8.075 0.000) 10.006 1.792 ( 5.909 8.075 0.000) 10.006 1.859 ( 2.060 -6.815 0.000) 7.120 1.859 ( 2.060 6.815 0.000) 7.120 1.996 ( -1.148 -6.583 0.000) 6.683 1.996 ( -1.148 6.583 0.000) 6.683 2.044 ( -7.124 -6.700 0.000) 9.780 2.044 ( -7.124 6.700 0.000) 9.780 2.146 ( 5.989 -5.874 0.000) 8.389 2.146 ( 5.989 5.874 0.000) 8.389 2.244 ( -3.502 -4.102 0.000) 5.394 2.244 ( -3.502 4.102 0.000) 5.394 2.468 ( 0.560 -7.516 0.000) 7.537 2.468 ( 0.560 7.516 0.000) 7.537 2.495 ( -2.421 -9.000 0.000) 9.320 2.495 ( -2.421 9.000 0.000) 9.320 2.702 ( 4.843 -2.711 0.000) 5.550 2.702 ( 4.843 2.711 0.000) 5.550 2.752 ( 1.905 -0.552 0.000) 1.983 2.752 ( 1.905 0.552 0.000) 1.983 2.960 ( 3.709 -3.767 0.000) 5.287 2.960 ( 3.709 3.767 0.000) 5.287 2.982 ( 1.651 -3.452 0.000) 3.827 2.982 ( 1.651 3.452 0.000) 3.827 3.088 ( 10.475 -5.750 0.000) 11.950 3.088 ( 10.475 5.750 0.000) 11.950 3.219 ( 2.311 -3.880 0.000) 4.516 3.219 ( 2.311 3.880 0.000) 4.516 3.335 ( -4.683 -2.566 0.000) 5.340 3.335 ( -4.683 2.566 0.000) 5.340 3.379 ( -10.202 -1.708 0.000) 10.344 3.379 ( -10.202 1.708 0.000) 10.344 3.540 ( 0.887 -8.076 0.000) 8.124 3.540 ( 0.887 8.076 0.000) 8.124 3.597 ( -3.972 -8.553 0.000) 9.430 3.597 ( -3.972 8.553 0.000) 9.430 3.788 ( 3.899 -3.783 0.000) 5.433 3.788 ( 3.899 3.783 0.000) 5.433 3.830 ( -0.117 -4.620 0.000) 4.621 3.830 ( -0.117 4.620 0.000) 4.621 3.831 ( 5.739 -5.549 0.000) 7.983 3.831 ( 5.739 5.549 0.000) 7.983 3.939 ( -1.491 -10.093 0.000) 10.203 3.939 ( -1.491 10.093 0.000) 10.203 4.041 ( 5.662 -5.941 0.000) 8.208 4.041 ( 5.662 5.941 0.000) 8.208 4.087 ( -1.525 -5.703 0.000) 5.903 4.087 ( -1.525 5.703 0.000) 5.903 4.135 ( -1.727 -6.172 0.000) 6.409 4.135 ( -1.727 6.172 0.000) 6.409 4.174 ( -5.025 -7.102 0.000) 8.700 4.174 ( -5.025 7.102 0.000) 8.700 4.229 ( -3.893 -2.486 0.000) 4.619 4.229 ( -3.893 2.486 0.000) 4.619 4.298 ( -9.717 -3.146 0.000) 10.213 4.298 ( -9.717 3.146 0.000) 10.213 4.450 ( 2.698 -2.040 0.000) 3.383 4.450 ( 2.698 2.040 0.000) 3.383 4.454 ( 1.133 -2.736 0.000) 2.961 4.454 ( 1.133 2.736 0.000) 2.961 4.506 ( -3.265 -2.085 0.000) 3.874 4.506 ( -3.265 2.085 0.000) 3.874 4.538 ( -7.286 -2.720 0.000) 7.777 4.538 ( -7.286 2.720 0.000) 7.777 4.979 ( 2.287 -4.242 0.000) 4.819 4.979 ( 2.287 4.242 0.000) 4.819 5.014 ( -0.431 -5.727 0.000) 5.744 5.014 ( -0.431 5.727 0.000) 5.744 5.121 ( 7.775 -2.324 0.000) 8.115 5.121 ( 7.775 2.324 0.000) 8.115 5.264 ( -1.739 -5.234 0.000) 5.515 5.264 ( -1.739 5.234 0.000) 5.515 5.268 ( 3.069 -4.608 0.000) 5.537 5.268 ( 3.069 4.608 0.000) 5.537 5.319 ( -4.873 -2.646 0.000) 5.545 5.319 ( -4.873 2.646 0.000) 5.545 5.579 ( -0.293 -4.993 0.000) 5.001 5.579 ( -0.293 4.993 0.000) 5.001 5.663 ( -6.288 -2.896 0.000) 6.922 5.663 ( -6.288 2.896 0.000) 6.922 5.836 ( 3.987 -2.249 0.000) 4.577 5.836 ( 3.987 2.249 0.000) 4.577 5.885 ( 0.248 -2.338 0.000) 2.351 5.885 ( 0.248 2.338 0.000) 2.351 6.025 ( 1.584 -5.055 0.000) 5.297 6.025 ( 1.584 5.055 0.000) 5.297 6.096 ( -4.745 -5.582 0.000) 7.326 6.096 ( -4.745 5.582 0.000) 7.326 6.182 ( 2.168 -1.453 0.000) 2.610 6.182 ( 2.168 1.453 0.000) 2.610 6.208 ( -0.550 -2.396 0.000) 2.459 6.208 ( -0.550 2.396 0.000) 2.459 6.657 ( 1.038 -2.625 0.000) 2.823 6.657 ( 1.038 2.625 0.000) 2.823 6.668 ( -0.686 -2.194 0.000) 2.298 6.668 ( -0.686 2.194 0.000) 2.298 6.823 ( 5.898 -4.203 0.000) 7.242 6.823 ( 5.898 4.203 0.000) 7.242 6.966 ( -4.675 -3.866 0.000) 6.066 6.966 ( -4.675 3.866 0.000) 6.066 7.130 ( 6.220 -2.634 0.000) 6.754 7.130 ( 6.220 2.634 0.000) 6.754 7.226 ( 4.808 -4.039 0.000) 6.279 7.226 ( 4.808 4.039 0.000) 6.279 7.241 ( -2.704 -3.936 0.000) 4.775 7.241 ( -2.704 3.936 0.000) 4.775 7.324 ( -4.470 -3.213 0.000) 5.505 7.324 ( -4.470 3.213 0.000) 5.505 7.828 ( 9.587 -2.042 0.000) 9.802 7.828 ( 9.587 2.042 0.000) 9.802 8.044 ( -10.484 -1.724 0.000) 10.625 8.044 ( -10.484 1.724 0.000) 10.625 8.081 ( 5.474 -3.030 0.000) 6.257 8.081 ( 5.474 3.030 0.000) 6.257 8.192 ( -4.851 -2.260 0.000) 5.352 8.192 ( -4.851 2.260 0.000) 5.352 10.505 ( 1.317 -4.661 0.000) 4.844 10.505 ( 1.317 4.661 0.000) 4.844 10.532 ( 1.496 -5.768 0.000) 5.959 10.532 ( 1.496 5.768 0.000) 5.959 10.605 ( -4.165 -3.985 0.000) 5.764 10.605 ( -4.165 3.985 0.000) 5.764 10.628 ( -3.690 -3.129 0.000) 4.838 10.628 ( -3.690 3.129 0.000) 4.838 10.889 ( 4.348 -2.764 0.000) 5.152 10.889 ( 4.348 2.764 0.000) 5.152 10.976 ( -3.813 -3.122 0.000) 4.928 10.976 ( -3.813 3.122 0.000) 4.928 11.175 ( 5.669 -1.834 0.000) 5.958 11.175 ( 5.669 1.834 0.000) 5.958 11.252 ( -1.393 -2.811 0.000) 3.138 11.252 ( -1.393 2.811 0.000) 3.138 11.384 ( 7.803 -2.890 0.000) 8.321 11.384 ( 7.803 2.890 0.000) 8.321 11.494 ( -2.842 -7.128 0.000) 7.673 11.494 ( -2.842 7.128 0.000) 7.673 11.538 ( 4.383 -3.357 0.000) 5.521 11.538 ( 4.383 3.357 0.000) 5.521 11.635 ( -3.691 -3.761 0.000) 5.269 11.635 ( -3.691 3.761 0.000) 5.269 11.879 ( 0.797 -5.618 0.000) 5.674 11.879 ( 0.797 5.618 0.000) 5.674 11.955 ( -3.346 -1.804 0.000) 3.802 11.955 ( -3.346 1.804 0.000) 3.802 12.082 ( 3.825 -2.615 0.000) 4.633 12.082 ( 3.825 2.615 0.000) 4.633 12.215 ( -6.820 -4.860 0.000) 8.374 12.215 ( -6.820 4.860 0.000) 8.374 12.496 ( 2.207 -1.341 0.000) 2.582 12.496 ( 2.207 1.341 0.000) 2.582 12.539 ( -1.745 -2.160 0.000) 2.777 12.539 ( -1.745 2.160 0.000) 2.777 13.038 ( 6.566 -2.716 0.000) 7.106 13.038 ( 6.566 2.716 0.000) 7.106 13.133 ( -2.551 -2.748 0.000) 3.749 13.133 ( -2.551 2.748 0.000) 3.749 20.823 ( 0.608 -1.118 0.000) 1.273 20.823 ( 0.608 1.118 0.000) 1.273 20.863 ( -3.231 -0.738 0.000) 3.315 20.863 ( -3.231 0.738 0.000) 3.315 21.199 ( 3.005 -3.435 0.000) 4.564 21.199 ( 3.005 3.435 0.000) 4.564 21.243 ( -1.129 -2.367 0.000) 2.623 21.243 ( -1.129 2.367 0.000) 2.623 21.583 ( 4.958 -2.617 0.000) 5.606 21.583 ( 4.958 2.617 0.000) 5.606 21.675 ( -3.695 -7.242 0.000) 8.130 21.675 ( -3.695 7.242 0.000) 8.130 21.777 ( 5.710 -4.073 0.000) 7.014 21.777 ( 5.710 4.073 0.000) 7.014 21.900 ( -5.698 -5.751 0.000) 8.096 21.900 ( -5.698 5.751 0.000) 8.096 22.524 ( 0.842 -11.729 0.000) 11.759 22.524 ( 0.842 11.729 0.000) 11.759 22.597 ( -6.460 -11.891 0.000) 13.532 22.597 ( -6.460 11.891 0.000) 13.532 23.408 ( 6.788 -7.354 0.000) 10.007 23.408 ( 6.788 7.354 0.000) 10.007 23.540 ( -5.409 -6.213 0.000) 8.237 23.540 ( -5.409 6.213 0.000) 8.237 25.649 ( -0.124 -0.586 0.000) 0.599 25.649 ( -0.124 0.586 0.000) 0.599 25.653 ( -0.504 -1.033 0.000) 1.149 25.653 ( -0.504 1.033 0.000) 1.149 25.785 ( 1.560 -2.131 0.000) 2.641 25.785 ( 1.560 2.131 0.000) 2.641 25.813 ( -1.034 -2.426 0.000) 2.637 25.813 ( -1.034 2.426 0.000) 2.637 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-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 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 6.10e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 0.000 0.000 20.071) 20.071 0.514 ( 0.000 0.000 26.671) 26.671 1.041 ( 0.000 0.000 52.529) 52.529 1.298 ( 0.000 0.000 12.911) 12.911 1.457 ( 0.000 0.000 -11.379) 11.379 1.755 ( 0.000 0.000 -3.912) 3.912 1.818 ( 0.000 0.000 -3.149) 3.149 1.895 ( 0.000 0.000 1.523) 1.523 1.921 ( 0.000 0.000 1.012) 1.012 1.942 ( 0.000 0.000 -2.881) 2.881 1.953 ( 0.000 0.000 3.977) 3.977 2.135 ( 0.000 0.000 -9.626) 9.626 2.144 ( 0.000 0.000 4.231) 4.231 2.204 ( 0.000 0.000 -9.950) 9.950 2.231 ( 0.000 0.000 -10.318) 10.318 2.419 ( 0.000 0.000 -1.606) 1.606 2.444 ( 0.000 0.000 -3.668) 3.668 2.447 ( 0.000 0.000 1.386) 1.386 2.531 ( 0.000 0.000 -0.466) 0.466 2.603 ( 0.000 0.000 -0.366) 0.366 2.604 ( 0.000 0.000 -10.186) 10.186 2.704 ( 0.000 0.000 -0.371) 0.371 2.748 ( 0.000 0.000 8.466) 8.466 2.804 ( 0.000 0.000 3.185) 3.185 2.844 ( 0.000 0.000 4.853) 4.853 2.877 ( 0.000 0.000 5.709) 5.709 2.890 ( 0.000 0.000 -3.309) 3.309 3.065 ( 0.000 0.000 6.191) 6.191 3.084 ( 0.000 0.000 9.220) 9.220 3.114 ( 0.000 0.000 -2.426) 2.426 3.143 ( 0.000 0.000 5.010) 5.010 3.230 ( 0.000 0.000 -3.370) 3.370 3.264 ( 0.000 0.000 0.404) 0.404 3.334 ( 0.000 0.000 -5.040) 5.040 3.427 ( 0.000 0.000 -6.185) 6.185 3.432 ( 0.000 0.000 2.773) 2.773 3.444 ( 0.000 0.000 9.444) 9.444 3.516 ( 0.000 0.000 0.263) 0.263 3.521 ( 0.000 0.000 -1.926) 1.926 3.635 ( 0.000 0.000 4.753) 4.753 3.648 ( 0.000 0.000 0.032) 0.032 3.650 ( 0.000 0.000 -9.284) 9.284 3.712 ( 0.000 0.000 -0.939) 0.939 3.763 ( 0.000 0.000 4.449) 4.449 3.796 ( 0.000 0.000 -1.023) 1.023 3.879 ( 0.000 0.000 -4.569) 4.569 3.932 ( 0.000 0.000 3.403) 3.403 3.977 ( 0.000 0.000 -1.571) 1.571 4.026 ( 0.000 0.000 -0.553) 0.553 4.078 ( 0.000 0.000 -5.358) 5.358 4.087 ( 0.000 0.000 -3.325) 3.325 4.145 ( 0.000 0.000 -0.413) 0.413 4.154 ( 0.000 0.000 2.245) 2.245 4.160 ( 0.000 0.000 -5.366) 5.366 4.190 ( 0.000 0.000 -1.474) 1.474 4.224 ( 0.000 0.000 -3.052) 3.052 4.307 ( 0.000 0.000 -2.615) 2.615 4.308 ( 0.000 0.000 2.587) 2.587 4.444 ( 0.000 0.000 -1.365) 1.365 4.475 ( 0.000 0.000 -2.079) 2.079 4.560 ( 0.000 0.000 0.364) 0.364 4.564 ( 0.000 0.000 -1.297) 1.297 4.570 ( 0.000 0.000 -9.002) 9.002 4.589 ( 0.000 0.000 2.666) 2.666 4.667 ( 0.000 0.000 -2.132) 2.132 4.726 ( 0.000 0.000 -3.616) 3.616 4.846 ( 0.000 0.000 -0.608) 0.608 4.877 ( 0.000 0.000 2.788) 2.788 4.937 ( 0.000 0.000 -1.647) 1.647 4.943 ( 0.000 0.000 1.271) 1.271 4.982 ( 0.000 0.000 -2.759) 2.759 5.000 ( 0.000 0.000 -0.831) 0.831 5.087 ( 0.000 0.000 4.309) 4.309 5.095 ( 0.000 0.000 4.579) 4.579 5.216 ( 0.000 0.000 3.032) 3.032 5.221 ( 0.000 0.000 -5.131) 5.131 5.249 ( 0.000 0.000 3.389) 3.389 5.379 ( 0.000 0.000 9.029) 9.029 5.446 ( 0.000 0.000 0.738) 0.738 5.464 ( 0.000 0.000 -7.080) 7.080 5.613 ( 0.000 0.000 -0.666) 0.666 5.615 ( 0.000 0.000 -1.341) 1.341 5.691 ( 0.000 0.000 2.468) 2.468 5.695 ( 0.000 0.000 -2.126) 2.126 5.703 ( 0.000 0.000 -3.058) 3.058 5.775 ( 0.000 0.000 2.896) 2.896 5.826 ( 0.000 0.000 0.886) 0.886 5.829 ( 0.000 0.000 2.643) 2.643 5.913 ( 0.000 0.000 0.027) 0.027 5.938 ( 0.000 0.000 0.729) 0.729 5.998 ( 0.000 0.000 1.391) 1.391 6.021 ( 0.000 0.000 8.103) 8.103 6.091 ( 0.000 0.000 4.715) 4.715 6.108 ( 0.000 0.000 -1.810) 1.810 6.161 ( 0.000 0.000 -2.306) 2.306 6.343 ( 0.000 0.000 -6.216) 6.216 6.489 ( 0.000 0.000 2.062) 2.062 6.532 ( 0.000 0.000 -2.086) 2.086 6.575 ( 0.000 0.000 -5.368) 5.368 6.633 ( 0.000 0.000 -2.211) 2.211 6.738 ( 0.000 0.000 2.956) 2.956 6.785 ( 0.000 0.000 2.530) 2.530 6.927 ( 0.000 0.000 -0.110) 0.110 6.962 ( 0.000 0.000 6.555) 6.555 7.101 ( 0.000 0.000 3.260) 3.260 7.104 ( 0.000 0.000 1.619) 1.619 7.174 ( 0.000 0.000 -0.379) 0.379 7.242 ( 0.000 0.000 0.662) 0.662 7.285 ( 0.000 0.000 4.181) 4.181 7.387 ( 0.000 0.000 0.756) 0.756 7.471 ( 0.000 0.000 -4.530) 4.530 7.581 ( 0.000 0.000 0.557) 0.557 7.732 ( 0.000 0.000 -2.342) 2.342 7.738 ( 0.000 0.000 -6.360) 6.360 7.803 ( 0.000 0.000 -7.197) 7.197 7.939 ( 0.000 0.000 -6.507) 6.507 8.174 ( 0.000 0.000 1.949) 1.949 8.277 ( 0.000 0.000 1.271) 1.271 8.296 ( 0.000 0.000 -1.010) 1.010 8.310 ( 0.000 0.000 1.060) 1.060 10.411 ( 0.000 0.000 3.533) 3.533 10.506 ( 0.000 0.000 -1.528) 1.528 10.597 ( 0.000 0.000 2.854) 2.854 10.643 ( 0.000 0.000 0.185) 0.185 10.650 ( 0.000 0.000 -0.343) 0.343 10.707 ( 0.000 0.000 -6.037) 6.037 10.724 ( 0.000 0.000 1.108) 1.108 10.751 ( 0.000 0.000 1.616) 1.616 10.857 ( 0.000 0.000 2.253) 2.253 10.920 ( 0.000 0.000 -3.392) 3.392 10.922 ( 0.000 0.000 0.358) 0.358 10.965 ( 0.000 0.000 -5.929) 5.929 10.966 ( 0.000 0.000 -0.965) 0.965 10.986 ( 0.000 0.000 2.855) 2.855 11.152 ( 0.000 0.000 0.866) 0.866 11.179 ( 0.000 0.000 -12.416) 12.416 11.266 ( 0.000 0.000 8.681) 8.681 11.276 ( 0.000 0.000 10.044) 10.044 11.508 ( 0.000 0.000 -2.424) 2.424 11.544 ( 0.000 0.000 -5.234) 5.234 11.545 ( 0.000 0.000 1.797) 1.797 11.556 ( 0.000 0.000 3.012) 3.012 11.694 ( 0.000 0.000 6.375) 6.375 11.696 ( 0.000 0.000 1.319) 1.319 11.707 ( 0.000 0.000 0.448) 0.448 11.717 ( 0.000 0.000 0.805) 0.805 11.921 ( 0.000 0.000 0.744) 0.744 11.926 ( 0.000 0.000 9.979) 9.979 11.930 ( 0.000 0.000 -2.157) 2.157 12.026 ( 0.000 0.000 0.751) 0.751 12.351 ( 0.000 0.000 -8.809) 8.809 12.438 ( 0.000 0.000 -2.810) 2.810 12.492 ( 0.000 0.000 1.085) 1.085 12.671 ( 0.000 0.000 -3.736) 3.736 12.702 ( 0.000 0.000 0.663) 0.663 12.847 ( 0.000 0.000 -1.834) 1.834 12.855 ( 0.000 0.000 3.020) 3.020 12.861 ( 0.000 0.000 6.494) 6.494 13.048 ( 0.000 0.000 -0.816) 0.816 13.205 ( 0.000 0.000 -3.049) 3.049 20.654 ( 0.000 0.000 -0.280) 0.280 20.692 ( 0.000 0.000 -1.068) 1.068 20.861 ( 0.000 0.000 2.352) 2.352 20.982 ( 0.000 0.000 -0.539) 0.539 21.036 ( 0.000 0.000 1.649) 1.649 21.282 ( 0.000 0.000 1.662) 1.662 21.322 ( 0.000 0.000 -1.334) 1.334 21.339 ( 0.000 0.000 0.487) 0.487 21.473 ( 0.000 0.000 -4.568) 4.568 21.607 ( 0.000 0.000 4.265) 4.265 21.653 ( 0.000 0.000 0.974) 0.974 21.697 ( 0.000 0.000 2.889) 2.889 21.747 ( 0.000 0.000 2.249) 2.249 21.782 ( 0.000 0.000 -2.517) 2.517 21.833 ( 0.000 0.000 -1.121) 1.121 21.870 ( 0.000 0.000 6.308) 6.308 22.082 ( 0.000 0.000 0.124) 0.124 22.815 ( 0.000 0.000 2.457) 2.457 22.825 ( 0.000 0.000 -15.640) 15.640 23.018 ( 0.000 0.000 -2.702) 2.702 23.334 ( 0.000 0.000 10.365) 10.365 23.487 ( 0.000 0.000 -1.433) 1.433 23.492 ( 0.000 0.000 -1.537) 1.537 23.918 ( 0.000 0.000 -6.969) 6.969 25.606 ( 0.000 0.000 0.555) 0.555 25.619 ( 0.000 0.000 0.359) 0.359 25.675 ( 0.000 0.000 0.293) 0.293 25.704 ( 0.000 0.000 1.288) 1.288 25.731 ( 0.000 0.000 -0.965) 0.965 25.766 ( 0.000 0.000 -1.073) 1.073 25.816 ( 0.000 0.000 1.578) 1.578 25.869 ( 0.000 0.000 1.048) 1.048 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-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 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 6.10e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 19.058 0.000 11.040) 22.025 0.872 ( 22.111 0.000 20.017) 29.826 1.369 ( 6.345 0.000 12.263) 13.808 1.410 ( 30.557 0.000 31.736) 44.056 1.536 ( 7.629 0.000 -8.551) 11.459 1.767 ( -2.788 0.000 5.286) 5.976 1.820 ( 0.362 0.000 -3.223) 3.243 1.938 ( 0.427 0.000 -2.692) 2.725 1.950 ( -0.500 0.000 -0.586) 0.771 1.970 ( 3.743 0.000 -0.730) 3.814 2.023 ( 3.301 0.000 0.547) 3.346 2.045 ( 0.914 0.000 1.204) 1.512 2.122 ( -2.792 0.000 -9.817) 10.206 2.227 ( 2.368 0.000 -9.689) 9.974 2.256 ( -3.357 0.000 -5.604) 6.533 2.341 ( -6.380 0.000 -1.299) 6.511 2.415 ( -0.126 0.000 -1.381) 1.387 2.450 ( -6.835 0.000 -2.813) 7.391 2.452 ( 0.297 0.000 1.203) 1.239 2.541 ( 0.540 0.000 -6.489) 6.512 2.672 ( 3.528 0.000 -6.572) 7.460 2.690 ( -2.044 0.000 -1.688) 2.650 2.772 ( 0.971 0.000 -2.731) 2.899 2.809 ( 3.942 0.000 5.839) 7.045 2.859 ( 2.015 0.000 6.208) 6.527 2.867 ( 0.539 0.000 8.459) 8.476 2.980 ( 2.088 0.000 3.663) 4.216 3.053 ( -3.012 0.000 3.957) 4.973 3.094 ( 2.817 0.000 4.967) 5.710 3.098 ( 1.738 0.000 -0.491) 1.806 3.142 ( -0.063 0.000 1.500) 1.502 3.265 ( 0.772 0.000 3.937) 4.012 3.316 ( 1.039 0.000 2.549) 2.753 3.330 ( 4.174 0.000 -1.524) 4.444 3.445 ( -2.693 0.000 -4.653) 5.377 3.471 ( 1.686 0.000 0.444) 1.743 3.516 ( 4.639 0.000 -3.069) 5.562 3.547 ( 1.827 0.000 -3.977) 4.376 3.550 ( 4.047 0.000 -0.737) 4.113 3.609 ( -2.257 0.000 -5.232) 5.698 3.638 ( 0.558 0.000 4.063) 4.101 3.686 ( -0.586 0.000 -1.133) 1.276 3.703 ( -3.001 0.000 1.148) 3.213 3.762 ( 1.535 0.000 4.091) 4.369 3.783 ( 6.152 0.000 -0.061) 6.153 3.857 ( -5.943 0.000 5.080) 7.818 3.917 ( 3.763 0.000 -4.169) 5.616 3.955 ( -1.738 0.000 -0.712) 1.878 4.040 ( -1.645 0.000 -4.157) 4.471 4.102 ( 4.231 0.000 1.192) 4.396 4.123 ( -1.599 0.000 -2.606) 3.057 4.149 ( -1.339 0.000 -4.513) 4.707 4.154 ( 1.452 0.000 -0.737) 1.629 4.196 ( 2.310 0.000 -1.424) 2.713 4.211 ( 2.921 0.000 -2.746) 4.009 4.225 ( 0.261 0.000 -3.925) 3.934 4.251 ( -2.960 0.000 0.398) 2.987 4.290 ( -1.927 0.000 -4.103) 4.533 4.411 ( -5.046 0.000 -1.724) 5.333 4.416 ( -5.592 0.000 -2.412) 6.090 4.517 ( -10.247 0.000 2.356) 10.514 4.522 ( -1.084 0.000 -3.629) 3.788 4.546 ( -5.457 0.000 -0.594) 5.490 4.559 ( -0.336 0.000 0.269) 0.430 4.602 ( -3.512 0.000 -1.037) 3.662 4.642 ( 0.093 0.000 2.301) 2.303 4.703 ( -11.222 0.000 2.147) 11.425 4.796 ( -0.248 0.000 -7.915) 7.919 4.799 ( -3.014 0.000 -2.001) 3.618 4.902 ( -5.394 0.000 -2.906) 6.127 5.004 ( -1.551 0.000 -7.418) 7.578 5.005 ( -1.699 0.000 -0.667) 1.826 5.120 ( 0.261 0.000 1.094) 1.125 5.157 ( 4.806 0.000 3.572) 5.988 5.225 ( -2.216 0.000 -3.302) 3.977 5.226 ( 2.268 0.000 4.251) 4.818 5.252 ( 1.478 0.000 4.689) 4.917 5.323 ( -4.321 0.000 5.130) 6.707 5.391 ( -4.181 0.000 3.034) 5.166 5.493 ( -10.093 0.000 -0.861) 10.130 5.592 ( -1.068 0.000 -2.685) 2.890 5.644 ( 5.188 0.000 -2.540) 5.776 5.686 ( 0.301 0.000 -0.631) 0.699 5.721 ( 6.627 0.000 1.074) 6.714 5.728 ( -3.417 0.000 4.760) 5.860 5.802 ( -6.183 0.000 1.948) 6.482 5.802 ( 1.400 0.000 5.832) 5.997 5.845 ( -0.334 0.000 1.687) 1.720 5.886 ( 1.628 0.000 -2.921) 3.344 5.923 ( 5.725 0.000 0.941) 5.802 5.967 ( 2.134 0.000 -0.986) 2.351 6.028 ( 2.653 0.000 -0.609) 2.722 6.102 ( 2.151 0.000 3.549) 4.150 6.168 ( -1.409 0.000 2.471) 2.844 6.184 ( -1.150 0.000 -1.441) 1.843 6.273 ( -5.714 0.000 -3.581) 6.744 6.547 ( 4.577 0.000 0.744) 4.638 6.559 ( 0.027 0.000 -4.132) 4.132 6.637 ( 8.522 0.000 -1.255) 8.614 6.680 ( 4.026 0.000 -1.607) 4.335 6.801 ( 5.886 0.000 2.586) 6.428 6.815 ( -0.094 0.000 1.000) 1.004 6.930 ( -4.041 0.000 10.633) 11.375 7.008 ( 6.871 0.000 -0.965) 6.938 7.073 ( -1.105 0.000 -2.172) 2.437 7.127 ( -7.406 0.000 5.376) 9.152 7.193 ( 5.369 0.000 1.180) 5.497 7.220 ( 3.638 0.000 -0.331) 3.653 7.289 ( 0.700 0.000 3.700) 3.766 7.383 ( -0.380 0.000 -0.474) 0.608 7.448 ( -2.933 0.000 -4.340) 5.238 7.565 ( -6.710 0.000 -2.603) 7.197 7.697 ( 8.408 0.000 1.560) 8.552 7.712 ( -0.497 0.000 -2.175) 2.231 7.845 ( 3.127 0.000 -4.093) 5.151 8.007 ( 4.704 0.000 -5.616) 7.326 8.097 ( -6.451 0.000 1.285) 6.578 8.236 ( -6.945 0.000 2.251) 7.301 8.242 ( -4.660 0.000 -1.645) 4.942 8.308 ( -0.750 0.000 -3.966) 4.036 10.387 ( -1.487 0.000 3.318) 3.636 10.499 ( -0.612 0.000 -0.881) 1.073 10.541 ( -4.430 0.000 1.660) 4.730 10.554 ( -3.717 0.000 0.879) 3.820 10.687 ( -2.260 0.000 -1.153) 2.537 10.720 ( -1.478 0.000 0.546) 1.576 10.731 ( -2.079 0.000 2.521) 3.268 10.743 ( 4.332 0.000 -1.348) 4.537 10.852 ( -0.730 0.000 -2.307) 2.420 10.911 ( -2.163 0.000 2.900) 3.618 10.925 ( 3.243 0.000 -6.465) 7.233 11.006 ( 1.571 0.000 0.717) 1.726 11.041 ( 4.764 0.000 -1.537) 5.006 11.043 ( 4.201 0.000 -1.145) 4.354 11.138 ( -0.187 0.000 -5.942) 5.945 11.215 ( 2.540 0.000 6.972) 7.420 11.264 ( 5.465 0.000 -6.494) 8.488 11.396 ( 2.817 0.000 0.548) 2.870 11.499 ( 0.386 0.000 -0.509) 0.639 11.518 ( -0.971 0.000 -4.208) 4.319 11.544 ( -2.918 0.000 0.202) 2.925 11.596 ( 1.343 0.000 5.830) 5.983 11.649 ( 2.125 0.000 1.040) 2.366 11.685 ( -0.941 0.000 -0.879) 1.287 11.731 ( 3.627 0.000 2.795) 4.579 11.846 ( -2.462 0.000 5.739) 6.245 11.883 ( 10.254 0.000 2.497) 10.553 11.890 ( -1.968 0.000 3.301) 3.843 11.994 ( 1.331 0.000 0.316) 1.368 12.058 ( 1.896 0.000 1.232) 2.261 12.209 ( -9.200 0.000 -4.978) 10.460 12.444 ( -0.660 0.000 -4.549) 4.597 12.507 ( 1.370 0.000 2.746) 3.069 12.596 ( -7.160 0.000 6.670) 9.785 12.671 ( -2.708 0.000 1.340) 3.022 12.729 ( -0.849 0.000 -2.093) 2.259 12.942 ( 7.188 0.000 0.616) 7.214 12.980 ( 1.838 0.000 3.759) 4.184 13.059 ( 1.134 0.000 -1.962) 2.266 13.199 ( -0.633 0.000 -3.470) 3.528 20.701 ( 3.898 0.000 0.746) 3.969 20.716 ( 2.170 0.000 0.395) 2.206 20.851 ( -1.149 0.000 3.183) 3.385 20.973 ( -5.181 0.000 2.438) 5.726 20.993 ( 1.610 0.000 -1.004) 1.897 21.225 ( -1.578 0.000 0.830) 1.783 21.284 ( -0.322 0.000 1.523) 1.556 21.357 ( 1.225 0.000 1.531) 1.961 21.517 ( 2.218 0.000 -2.882) 3.637 21.612 ( -3.654 0.000 0.270) 3.664 21.621 ( -5.527 0.000 0.856) 5.593 21.621 ( -1.622 0.000 -0.589) 1.726 21.735 ( -1.913 0.000 4.426) 4.821 21.797 ( 1.743 0.000 -2.409) 2.974 21.864 ( 1.145 0.000 1.658) 2.015 21.900 ( -2.681 0.000 -1.801) 3.230 22.143 ( 8.515 0.000 0.630) 8.538 22.826 ( 1.722 0.000 -7.322) 7.521 22.877 ( -11.061 0.000 5.990) 12.579 22.881 ( 3.941 0.000 -6.567) 7.659 23.310 ( -1.766 0.000 8.914) 9.087 23.462 ( -2.813 0.000 -0.834) 2.934 23.480 ( 2.394 0.000 -4.438) 5.042 23.828 ( -5.498 0.000 -2.528) 6.051 25.608 ( 0.303 0.000 0.520) 0.602 25.617 ( -0.149 0.000 0.395) 0.422 25.667 ( -1.086 0.000 0.677) 1.280 25.703 ( -2.035 0.000 -0.572) 2.114 25.711 ( 0.716 0.000 1.266) 1.454 25.756 ( -2.145 0.000 3.574) 4.168 25.788 ( 1.485 0.000 -0.683) 1.635 25.864 ( -0.549 0.000 0.208) 0.588 ======================= Grid point 27 (12/27) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-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 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 6.10e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 22.080 0.000 5.559) 22.769 1.336 ( 22.905 0.000 14.145) 26.921 1.461 ( -10.757 0.000 9.571) 14.399 1.594 ( 1.173 0.000 3.253) 3.458 1.731 ( 8.835 0.000 -2.938) 9.311 1.752 ( -7.705 0.000 8.034) 11.131 1.807 ( -18.404 0.000 4.330) 18.906 1.864 ( 3.125 0.000 4.296) 5.312 1.941 ( 1.745 0.000 -7.107) 7.318 1.944 ( 3.646 0.000 -1.044) 3.793 2.013 ( -2.151 0.000 0.040) 2.151 2.071 ( -4.222 0.000 -1.600) 4.515 2.234 ( 7.766 0.000 -2.803) 8.257 2.255 ( 9.735 0.000 -0.962) 9.782 2.280 ( 2.075 0.000 -6.610) 6.928 2.329 ( 0.569 0.000 -2.385) 2.452 2.399 ( -1.258 0.000 -4.514) 4.686 2.417 ( 4.316 0.000 -6.472) 7.779 2.444 ( -2.947 0.000 -1.353) 3.243 2.516 ( -2.770 0.000 -7.528) 8.021 2.726 ( 7.981 0.000 0.680) 8.010 2.747 ( 3.277 0.000 -1.145) 3.471 2.808 ( 0.636 0.000 1.202) 1.360 2.861 ( -2.183 0.000 5.773) 6.172 2.877 ( 1.904 0.000 0.935) 2.122 2.929 ( -1.821 0.000 4.043) 4.434 2.968 ( 6.978 0.000 5.932) 9.159 3.104 ( 6.606 0.000 2.355) 7.014 3.117 ( -1.945 0.000 2.292) 3.006 3.166 ( 2.704 0.000 5.632) 6.248 3.193 ( -1.902 0.000 2.927) 3.491 3.233 ( -0.796 0.000 0.666) 1.038 3.298 ( 2.154 0.000 1.080) 2.409 3.367 ( 4.674 0.000 0.624) 4.716 3.397 ( -4.870 0.000 2.242) 5.361 3.486 ( 1.047 0.000 3.116) 3.287 3.532 ( -4.061 0.000 1.208) 4.237 3.564 ( 0.894 0.000 -3.803) 3.907 3.589 ( -1.553 0.000 -6.619) 6.799 3.626 ( -0.671 0.000 1.423) 1.573 3.632 ( -1.390 0.000 0.006) 1.390 3.668 ( 2.316 0.000 3.571) 4.257 3.680 ( 3.061 0.000 0.113) 3.063 3.730 ( -5.167 0.000 2.570) 5.771 3.766 ( -2.657 0.000 3.675) 4.535 3.861 ( -19.844 0.000 0.665) 19.855 3.944 ( 4.704 0.000 -2.653) 5.401 3.957 ( 0.585 0.000 -2.943) 3.000 4.030 ( 2.158 0.000 -4.295) 4.807 4.067 ( -2.688 0.000 -4.439) 5.190 4.088 ( 6.196 0.000 -1.526) 6.381 4.132 ( 2.061 0.000 -2.204) 3.018 4.144 ( 1.581 0.000 -0.814) 1.778 4.179 ( -1.260 0.000 -0.108) 1.265 4.226 ( -3.733 0.000 -1.497) 4.022 4.235 ( 0.002 0.000 -1.925) 1.925 4.257 ( 0.763 0.000 -0.673) 1.018 4.301 ( 0.682 0.000 -2.350) 2.448 4.318 ( 0.098 0.000 -3.767) 3.769 4.388 ( -7.625 0.000 -0.186) 7.628 4.412 ( 4.544 0.000 -1.988) 4.960 4.425 ( -0.638 0.000 -0.819) 1.038 4.458 ( -1.340 0.000 -5.253) 5.421 4.536 ( -2.914 0.000 -0.478) 2.953 4.553 ( -0.738 0.000 -0.395) 0.837 4.592 ( -1.083 0.000 -5.769) 5.870 4.644 ( 2.336 0.000 -1.814) 2.957 4.785 ( -7.275 0.000 -5.821) 9.317 4.813 ( 4.252 0.000 0.978) 4.363 4.880 ( 4.307 0.000 -4.086) 5.937 4.934 ( -4.740 0.000 -3.286) 5.767 4.936 ( -2.112 0.000 -0.733) 2.235 5.110 ( -4.498 0.000 -1.188) 4.652 5.149 ( -6.465 0.000 -4.147) 7.681 5.164 ( 1.967 0.000 0.481) 2.025 5.212 ( -2.856 0.000 -0.104) 2.858 5.265 ( 4.288 0.000 5.365) 6.868 5.283 ( -3.904 0.000 6.154) 7.288 5.300 ( -6.020 0.000 1.661) 6.245 5.318 ( -0.409 0.000 5.078) 5.095 5.605 ( 1.696 0.000 -2.010) 2.630 5.651 ( -2.981 0.000 1.794) 3.479 5.700 ( 1.495 0.000 0.332) 1.531 5.715 ( 1.174 0.000 2.542) 2.800 5.735 ( -1.525 0.000 5.602) 5.806 5.738 ( -1.455 0.000 2.632) 3.007 5.870 ( 7.956 0.000 0.280) 7.961 5.936 ( 4.133 0.000 -6.527) 7.726 5.969 ( 1.206 0.000 -4.473) 4.633 6.013 ( 4.696 0.000 2.834) 5.485 6.038 ( 4.374 0.000 -1.387) 4.589 6.064 ( -7.625 0.000 1.915) 7.862 6.083 ( 1.492 0.000 -0.618) 1.615 6.128 ( -1.839 0.000 -0.365) 1.875 6.133 ( -0.407 0.000 2.176) 2.214 6.141 ( -6.433 0.000 1.977) 6.730 6.610 ( 5.625 0.000 3.002) 6.376 6.652 ( 5.100 0.000 0.053) 5.101 6.745 ( -2.708 0.000 0.814) 2.828 6.774 ( -8.524 0.000 8.975) 12.378 6.805 ( 4.871 0.000 2.260) 5.370 6.837 ( 8.491 0.000 -1.776) 8.675 6.928 ( 1.978 0.000 0.715) 2.103 6.953 ( -8.148 0.000 7.564) 11.117 7.079 ( 3.043 0.000 -1.541) 3.411 7.181 ( 8.444 0.000 -3.884) 9.295 7.190 ( -4.920 0.000 1.483) 5.139 7.317 ( 0.306 0.000 -4.343) 4.353 7.345 ( 2.607 0.000 -2.347) 3.508 7.364 ( -0.560 0.000 -2.467) 2.530 7.372 ( -0.644 0.000 -3.290) 3.353 7.459 ( -4.808 0.000 -5.750) 7.495 7.771 ( 6.852 0.000 2.765) 7.389 7.906 ( 10.523 0.000 -0.025) 10.523 7.916 ( 2.513 0.000 -0.391) 2.544 7.949 ( -6.181 0.000 1.652) 6.398 8.055 ( -8.873 0.000 2.777) 9.298 8.097 ( -4.465 0.000 -2.779) 5.259 8.131 ( 2.112 0.000 -2.814) 3.519 8.240 ( -5.054 0.000 -3.303) 6.038 10.382 ( 1.382 0.000 2.787) 3.110 10.444 ( -4.330 0.000 1.862) 4.713 10.488 ( -0.078 0.000 0.548) 0.553 10.503 ( -1.438 0.000 0.607) 1.561 10.650 ( -0.425 0.000 2.136) 2.178 10.676 ( -2.561 0.000 3.088) 4.012 10.707 ( 0.837 0.000 -0.323) 0.897 10.763 ( -4.058 0.000 -1.968) 4.510 10.829 ( 2.259 0.000 -0.671) 2.357 10.870 ( -1.488 0.000 0.241) 1.507 11.033 ( 5.740 0.000 -9.319) 10.945 11.072 ( 3.930 0.000 4.232) 5.775 11.115 ( -1.602 0.000 -7.965) 8.125 11.120 ( 0.830 0.000 1.033) 1.326 11.155 ( 5.492 0.000 -3.072) 6.293 11.266 ( 3.205 0.000 4.168) 5.258 11.290 ( -5.257 0.000 -6.681) 8.502 11.358 ( -4.551 0.000 -0.129) 4.553 11.483 ( 2.202 0.000 0.960) 2.402 11.535 ( -1.041 0.000 1.868) 2.138 11.563 ( 3.343 0.000 1.023) 3.496 11.598 ( -0.492 0.000 4.318) 4.346 11.694 ( 2.402 0.000 -1.675) 2.929 11.772 ( 9.121 0.000 1.118) 9.189 11.776 ( -4.255 0.000 -2.669) 5.023 11.806 ( 3.696 0.000 4.281) 5.656 11.877 ( -1.371 0.000 9.518) 9.616 11.996 ( -11.218 0.000 -2.695) 11.537 12.020 ( 2.014 0.000 -0.282) 2.034 12.063 ( -1.378 0.000 0.732) 1.560 12.111 ( 11.239 0.000 2.227) 11.457 12.335 ( -9.624 0.000 0.792) 9.657 12.547 ( 2.437 0.000 3.846) 4.553 12.571 ( 4.266 0.000 0.738) 4.330 12.606 ( -3.185 0.000 2.886) 4.298 12.675 ( -4.535 0.000 -2.704) 5.280 13.018 ( 2.313 0.000 2.583) 3.467 13.060 ( -1.246 0.000 -0.904) 1.540 13.089 ( 5.902 0.000 -2.594) 6.447 13.172 ( -2.310 0.000 -3.887) 4.521 20.769 ( 2.640 0.000 2.903) 3.924 20.781 ( 3.528 0.000 3.032) 4.652 20.817 ( -1.959 0.000 3.949) 4.408 20.863 ( -4.736 0.000 3.530) 5.907 21.081 ( 6.932 0.000 -1.722) 7.143 21.231 ( -5.678 0.000 -0.038) 5.678 21.262 ( 4.005 0.000 -3.975) 5.643 21.347 ( -2.960 0.000 -2.035) 3.592 21.522 ( -1.827 0.000 -0.206) 1.839 21.544 ( -2.989 0.000 0.873) 3.114 21.570 ( 2.898 0.000 -0.545) 2.948 21.610 ( 0.570 0.000 -0.930) 1.091 21.687 ( -1.020 0.000 5.639) 5.730 21.771 ( -7.182 0.000 1.750) 7.392 21.836 ( 1.796 0.000 -0.914) 2.015 21.865 ( -0.859 0.000 1.183) 1.462 22.374 ( 12.229 0.000 0.701) 12.249 22.631 ( -12.308 0.000 4.568) 13.129 22.882 ( 3.388 0.000 -7.140) 7.903 22.932 ( -0.230 0.000 -6.520) 6.524 23.303 ( 2.032 0.000 5.046) 5.440 23.382 ( -4.567 0.000 1.029) 4.681 23.580 ( 6.128 0.000 -5.576) 8.285 23.709 ( -6.079 0.000 -3.892) 7.218 25.619 ( 0.542 0.000 0.784) 0.953 25.624 ( 1.244 0.000 0.490) 1.337 25.639 ( -1.281 0.000 1.116) 1.699 25.659 ( -2.059 0.000 0.223) 2.071 25.727 ( 0.651 0.000 1.255) 1.413 25.737 ( -0.412 0.000 1.845) 1.891 25.819 ( 1.446 0.000 -0.662) 1.590 25.846 ( -1.101 0.000 -0.648) 1.278 ======================= Grid point 30 (13/27) ======================= q-point: ( 0.00 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-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 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 6.10e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 0.000 17.277 17.773) 24.786 0.934 ( 0.000 21.455 20.514) 29.684 1.260 ( 0.000 25.398 27.495) 37.430 1.294 ( 0.000 -1.234 16.176) 16.223 1.544 ( 0.000 -2.156 -2.251) 3.117 1.618 ( 0.000 -2.608 1.253) 2.894 1.778 ( 0.000 2.840 -1.389) 3.162 1.855 ( 0.000 -2.383 -0.473) 2.429 1.909 ( 0.000 0.539 -2.849) 2.899 1.915 ( 0.000 2.591 0.882) 2.737 2.080 ( 0.000 -3.901 -0.151) 3.904 2.087 ( 0.000 -6.355 1.545) 6.540 2.147 ( 0.000 7.234 -0.952) 7.296 2.208 ( 0.000 -0.842 -9.114) 9.153 2.233 ( 0.000 -3.731 -5.593) 6.723 2.344 ( 0.000 -5.911 -4.076) 7.180 2.432 ( 0.000 0.193 -2.416) 2.424 2.503 ( 0.000 3.836 -5.298) 6.541 2.542 ( 0.000 -1.920 0.763) 2.066 2.563 ( 0.000 -4.705 -4.481) 6.498 2.582 ( 0.000 -0.500 0.076) 0.506 2.665 ( 0.000 0.906 -6.869) 6.928 2.715 ( 0.000 3.015 5.630) 6.387 2.841 ( 0.000 -2.637 -2.832) 3.869 2.870 ( 0.000 0.153 3.297) 3.300 2.931 ( 0.000 4.738 -0.439) 4.758 2.974 ( 0.000 1.411 2.979) 3.296 3.027 ( 0.000 -1.925 11.366) 11.527 3.115 ( 0.000 -2.648 3.656) 4.514 3.125 ( 0.000 1.669 4.344) 4.653 3.134 ( 0.000 3.319 -2.441) 4.120 3.177 ( 0.000 -2.088 1.938) 2.849 3.216 ( 0.000 -17.131 5.906) 18.120 3.294 ( 0.000 4.478 -1.615) 4.760 3.388 ( 0.000 2.522 -4.603) 5.248 3.437 ( 0.000 -0.661 1.275) 1.436 3.478 ( 0.000 3.967 0.501) 3.998 3.531 ( 0.000 0.208 -0.581) 0.617 3.533 ( 0.000 -1.487 -3.454) 3.761 3.572 ( 0.000 -1.348 -1.070) 1.722 3.607 ( 0.000 2.267 -1.388) 2.658 3.701 ( 0.000 1.333 -1.869) 2.296 3.721 ( 0.000 1.349 -1.298) 1.872 3.791 ( 0.000 0.562 2.163) 2.235 3.795 ( 0.000 -1.626 2.548) 3.023 3.897 ( 0.000 1.908 -1.360) 2.343 3.913 ( 0.000 3.325 -4.120) 5.294 3.930 ( 0.000 -4.753 0.354) 4.766 3.992 ( 0.000 -4.320 -9.166) 10.133 4.016 ( 0.000 -0.858 0.098) 0.864 4.058 ( 0.000 -6.314 -4.209) 7.588 4.109 ( 0.000 4.288 0.052) 4.288 4.130 ( 0.000 0.442 -5.135) 5.154 4.145 ( 0.000 -1.358 -5.967) 6.119 4.239 ( 0.000 3.638 -2.777) 4.576 4.323 ( 0.000 -0.700 2.978) 3.059 4.340 ( 0.000 2.286 0.485) 2.337 4.363 ( 0.000 0.567 -2.588) 2.650 4.430 ( 0.000 -1.010 -2.045) 2.281 4.444 ( 0.000 -1.683 -3.204) 3.619 4.466 ( 0.000 -3.975 -7.993) 8.927 4.497 ( 0.000 -6.306 -1.073) 6.397 4.514 ( 0.000 -2.250 2.856) 3.636 4.601 ( 0.000 -2.230 -5.536) 5.969 4.722 ( 0.000 6.710 1.366) 6.848 4.796 ( 0.000 3.650 -2.393) 4.365 4.822 ( 0.000 -2.199 -3.251) 3.925 4.855 ( 0.000 -4.073 -0.786) 4.148 4.901 ( 0.000 2.634 5.368) 5.979 4.943 ( 0.000 0.629 -1.157) 1.317 5.015 ( 0.000 -1.682 1.719) 2.405 5.023 ( 0.000 1.510 -0.676) 1.654 5.033 ( 0.000 -0.503 1.125) 1.233 5.098 ( 0.000 -0.212 4.798) 4.803 5.149 ( 0.000 -4.960 3.396) 6.012 5.205 ( 0.000 1.389 -0.149) 1.397 5.238 ( 0.000 -3.172 7.126) 7.800 5.298 ( 0.000 -1.252 3.497) 3.714 5.499 ( 0.000 0.278 1.791) 1.812 5.531 ( 0.000 2.781 -7.746) 8.230 5.597 ( 0.000 1.026 0.571) 1.174 5.661 ( 0.000 -2.849 4.079) 4.976 5.677 ( 0.000 3.088 0.129) 3.091 5.730 ( 0.000 4.962 -0.584) 4.996 5.807 ( 0.000 -0.295 2.224) 2.244 5.827 ( 0.000 2.003 -0.234) 2.017 5.833 ( 0.000 6.615 -0.196) 6.618 5.868 ( 0.000 -1.466 -0.243) 1.486 5.876 ( 0.000 3.272 0.912) 3.397 5.929 ( 0.000 1.353 2.347) 2.709 5.948 ( 0.000 -2.925 0.250) 2.936 6.024 ( 0.000 -0.857 5.069) 5.141 6.121 ( 0.000 0.295 -2.838) 2.854 6.121 ( 0.000 2.430 7.084) 7.489 6.293 ( 0.000 3.029 -7.220) 7.830 6.375 ( 0.000 -0.380 -4.750) 4.765 6.472 ( 0.000 0.243 -0.193) 0.310 6.506 ( 0.000 -0.602 -2.687) 2.754 6.654 ( 0.000 3.069 -0.401) 3.095 6.696 ( 0.000 8.691 -5.987) 10.554 6.779 ( 0.000 2.507 0.699) 2.603 6.833 ( 0.000 3.707 3.097) 4.831 6.895 ( 0.000 -2.159 1.800) 2.811 6.962 ( 0.000 -0.929 3.844) 3.955 7.038 ( 0.000 -5.085 3.615) 6.239 7.070 ( 0.000 -2.697 3.932) 4.768 7.167 ( 0.000 -0.275 -1.912) 1.932 7.229 ( 0.000 -0.155 1.340) 1.349 7.259 ( 0.000 -2.958 5.890) 6.591 7.384 ( 0.000 -0.476 0.754) 0.892 7.419 ( 0.000 -5.205 -1.593) 5.443 7.434 ( 0.000 -9.594 1.340) 9.687 7.593 ( 0.000 -2.155 2.581) 3.363 7.738 ( 0.000 -5.237 -3.931) 6.548 7.793 ( 0.000 4.418 -3.740) 5.789 7.933 ( 0.000 -0.975 -7.093) 7.160 8.230 ( 0.000 3.200 0.172) 3.204 8.273 ( 0.000 -0.245 0.827) 0.863 8.296 ( 0.000 0.544 -1.156) 1.278 8.322 ( 0.000 0.700 -0.066) 0.703 10.408 ( 0.000 1.306 2.240) 2.593 10.552 ( 0.000 -1.936 0.330) 1.964 10.589 ( 0.000 2.971 -2.107) 3.643 10.618 ( 0.000 0.611 -1.700) 1.806 10.646 ( 0.000 -5.211 -0.134) 5.213 10.693 ( 0.000 1.048 -0.344) 1.103 10.716 ( 0.000 0.062 2.714) 2.715 10.785 ( 0.000 3.508 0.724) 3.582 10.815 ( 0.000 -3.097 -0.531) 3.142 10.921 ( 0.000 -0.855 -2.564) 2.703 10.922 ( 0.000 -0.022 -4.169) 4.169 10.981 ( 0.000 1.942 -4.124) 4.558 10.987 ( 0.000 2.208 0.370) 2.239 11.051 ( 0.000 1.996 2.710) 3.366 11.159 ( 0.000 -1.287 -3.343) 3.582 11.177 ( 0.000 0.003 8.698) 8.698 11.191 ( 0.000 -3.458 4.289) 5.510 11.289 ( 0.000 0.961 2.326) 2.517 11.445 ( 0.000 -2.662 -2.143) 3.417 11.525 ( 0.000 -3.385 6.755) 7.556 11.543 ( 0.000 -0.725 3.191) 3.272 11.569 ( 0.000 -0.380 0.293) 0.480 11.669 ( 0.000 2.285 -0.141) 2.290 11.719 ( 0.000 4.308 -1.081) 4.442 11.781 ( 0.000 3.505 -1.815) 3.947 11.817 ( 0.000 3.075 -2.103) 3.725 11.909 ( 0.000 -1.572 -5.215) 5.446 11.930 ( 0.000 -0.201 9.495) 9.498 12.003 ( 0.000 6.370 -2.605) 6.882 12.075 ( 0.000 3.449 -2.288) 4.139 12.308 ( 0.000 -1.600 -4.147) 4.445 12.400 ( 0.000 -3.076 -1.912) 3.622 12.489 ( 0.000 0.186 1.199) 1.213 12.637 ( 0.000 -4.296 2.646) 5.046 12.652 ( 0.000 -1.780 -1.830) 2.553 12.688 ( 0.000 -7.560 7.093) 10.367 12.849 ( 0.000 -0.614 6.144) 6.175 12.855 ( 0.000 -0.073 3.151) 3.152 13.071 ( 0.000 2.111 -1.708) 2.715 13.183 ( 0.000 -1.968 -2.882) 3.490 20.739 ( 0.000 4.002 -1.235) 4.188 20.792 ( 0.000 8.098 -5.886) 10.011 20.917 ( 0.000 4.409 1.945) 4.819 20.940 ( 0.000 -3.430 -0.168) 3.434 21.065 ( 0.000 3.174 0.465) 3.208 21.178 ( 0.000 -7.122 4.457) 8.402 21.230 ( 0.000 -10.016 -5.174) 11.273 21.335 ( 0.000 0.886 -0.089) 0.890 21.455 ( 0.000 2.971 4.634) 5.505 21.564 ( 0.000 0.939 3.154) 3.291 21.616 ( 0.000 -2.480 -1.263) 2.783 21.719 ( 0.000 -1.350 8.581) 8.686 21.727 ( 0.000 -0.465 6.848) 6.864 21.864 ( 0.000 7.902 2.654) 8.336 21.935 ( 0.000 5.687 -6.111) 8.348 22.018 ( 0.000 -4.931 -0.197) 4.934 22.218 ( 0.000 18.172 -6.042) 19.150 22.731 ( 0.000 -7.260 1.698) 7.456 22.776 ( 0.000 -2.583 -14.129) 14.363 22.914 ( 0.000 -7.709 -3.588) 8.503 23.296 ( 0.000 -2.108 10.816) 11.020 23.410 ( 0.000 -5.769 -0.061) 5.769 23.534 ( 0.000 3.064 -1.904) 3.607 23.752 ( 0.000 -8.116 -0.080) 8.116 25.632 ( 0.000 1.889 0.495) 1.953 25.646 ( 0.000 2.180 0.566) 2.252 25.691 ( 0.000 1.425 0.182) 1.436 25.694 ( 0.000 -0.892 0.963) 1.313 25.737 ( 0.000 -2.137 3.092) 3.759 25.756 ( 0.000 2.181 -0.813) 2.328 25.759 ( 0.000 -1.123 -0.587) 1.268 25.884 ( 0.000 -1.763 -1.131) 2.095 ======================= Grid point 31 (14/27) ======================= q-point: ( 0.20 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-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 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 6.10e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 16.712 11.341 15.334) 25.358 1.052 ( 10.179 22.064 11.808) 27.016 1.359 ( 6.413 -1.355 14.367) 15.792 1.530 ( 20.522 8.961 18.175) 28.840 1.638 ( 7.219 7.375 -4.048) 11.086 1.743 ( 10.392 -3.242 5.372) 12.140 1.778 ( -0.304 0.762 5.560) 5.620 1.850 ( 0.544 -0.233 -0.511) 0.782 1.937 ( 2.115 -0.979 -2.084) 3.126 1.961 ( -5.118 -0.138 1.688) 5.391 2.021 ( 7.632 -0.229 -3.339) 8.334 2.124 ( -2.733 2.933 -6.066) 7.271 2.161 ( -0.808 0.968 -3.962) 4.158 2.189 ( 2.316 -5.020 0.446) 5.546 2.255 ( -2.060 -1.502 -1.933) 3.200 2.333 ( -0.924 -1.975 -4.143) 4.682 2.391 ( -5.333 3.169 1.294) 6.337 2.448 ( 0.949 0.535 -4.407) 4.539 2.517 ( -5.809 -0.273 -0.720) 5.860 2.525 ( -0.672 -0.190 -4.804) 4.855 2.595 ( 4.375 -4.612 -0.179) 6.360 2.669 ( 2.446 -1.103 -3.990) 4.808 2.751 ( 1.057 2.613 -3.407) 4.422 2.789 ( -1.225 -2.257 0.624) 2.643 2.859 ( -0.318 -3.352 -0.002) 3.367 2.937 ( -0.431 3.432 3.965) 5.262 2.979 ( -1.519 -2.462 7.833) 8.350 3.023 ( -1.118 0.084 5.880) 5.986 3.096 ( 0.715 -2.020 1.246) 2.479 3.127 ( 1.382 4.062 1.704) 4.616 3.146 ( -1.182 -1.004 3.039) 3.412 3.209 ( 1.768 -6.864 5.016) 8.683 3.265 ( 6.509 0.598 0.294) 6.543 3.402 ( 6.291 3.980 0.208) 7.447 3.429 ( 0.679 -1.331 -1.553) 2.155 3.448 ( -2.965 -0.927 -5.031) 5.913 3.494 ( 1.798 -1.542 -4.246) 4.862 3.527 ( -1.092 -2.303 -1.662) 3.043 3.548 ( 2.007 1.326 -3.062) 3.893 3.609 ( 4.904 1.155 0.076) 5.039 3.650 ( 6.453 -2.081 -1.012) 6.855 3.660 ( -1.807 0.444 -0.229) 1.875 3.747 ( -3.505 1.289 0.167) 3.738 3.789 ( 2.338 3.180 0.011) 3.947 3.822 ( -0.918 1.338 1.264) 2.057 3.859 ( 2.976 0.369 0.526) 3.045 3.871 ( -0.266 -0.409 0.207) 0.530 3.953 ( 0.899 -0.552 -1.502) 1.836 3.988 ( -0.531 -3.299 -3.739) 5.014 4.022 ( -1.188 -1.688 -0.997) 2.293 4.071 ( 1.351 -6.178 -3.134) 7.058 4.104 ( -0.704 -1.190 -2.574) 2.921 4.153 ( -0.516 0.678 -2.260) 2.415 4.164 ( 1.680 1.837 -2.703) 3.675 4.246 ( -1.816 2.905 0.926) 3.549 4.267 ( -1.961 1.246 -3.062) 3.844 4.309 ( -5.207 -0.656 0.023) 5.248 4.344 ( -0.583 0.935 -2.009) 2.291 4.360 ( -2.548 -1.536 -2.488) 3.878 4.438 ( -1.790 -2.130 -3.199) 4.240 4.493 ( -0.981 -0.443 -1.625) 1.950 4.500 ( 1.503 -4.430 -5.162) 6.966 4.504 ( -1.687 -4.231 1.712) 4.866 4.540 ( -12.182 0.794 -3.584) 12.723 4.588 ( -4.715 -1.126 -1.534) 5.084 4.626 ( -9.817 -0.852 -1.042) 9.909 4.733 ( -8.567 1.151 2.132) 8.903 4.748 ( -4.703 2.818 -0.941) 5.563 4.847 ( -5.320 -4.063 -1.950) 6.972 4.863 ( -1.537 0.464 -5.330) 5.567 4.985 ( -1.131 3.238 1.938) 3.940 5.040 ( 0.327 -3.812 3.336) 5.076 5.081 ( -1.358 0.112 0.106) 1.367 5.082 ( 1.458 -2.524 1.361) 3.217 5.161 ( 1.449 -2.013 1.023) 2.683 5.232 ( -0.633 -0.060 1.716) 1.830 5.281 ( 2.271 0.331 1.358) 2.666 5.292 ( 2.922 -1.757 3.663) 5.005 5.445 ( -7.070 1.914 4.661) 8.682 5.487 ( -6.328 -1.071 0.470) 6.435 5.560 ( -5.126 2.083 -0.835) 5.595 5.671 ( 5.405 0.782 -4.538) 7.101 5.719 ( -1.574 0.208 -0.619) 1.704 5.747 ( 3.052 3.450 1.896) 4.981 5.789 ( 0.495 0.421 0.032) 0.651 5.813 ( -0.948 1.109 2.821) 3.176 5.879 ( 2.276 5.401 0.249) 5.866 5.891 ( -0.019 1.897 1.890) 2.678 5.915 ( -0.016 -1.821 0.678) 1.943 5.939 ( 3.323 5.499 2.168) 6.781 5.986 ( 2.066 -1.081 1.811) 2.952 6.048 ( 6.636 2.651 0.748) 7.185 6.101 ( -0.819 4.535 0.625) 4.650 6.156 ( 0.504 -0.735 0.248) 0.925 6.251 ( -2.701 2.169 -0.623) 3.520 6.336 ( -3.922 2.690 -1.974) 5.149 6.535 ( 5.058 -0.216 -0.901) 5.142 6.593 ( 4.650 -1.271 -0.851) 4.895 6.651 ( 1.419 3.515 -4.664) 6.011 6.684 ( 1.314 2.149 -0.404) 2.552 6.820 ( 1.605 1.394 -0.431) 2.169 6.850 ( 1.939 2.227 2.164) 3.661 6.903 ( -2.520 -1.555 8.676) 9.167 6.996 ( 5.277 -0.997 0.595) 5.403 7.012 ( -2.661 -5.062 2.460) 6.226 7.117 ( 0.956 -1.050 3.526) 3.801 7.129 ( 0.272 -2.394 -1.221) 2.701 7.223 ( 2.130 -1.025 -2.098) 3.160 7.282 ( 0.391 -0.724 3.112) 3.219 7.364 ( -0.725 -1.972 1.373) 2.510 7.404 ( -1.867 -3.374 -2.603) 4.652 7.451 ( -0.734 -6.673 -1.206) 6.821 7.661 ( 6.268 -0.893 1.520) 6.511 7.729 ( 1.721 -1.557 -1.560) 2.796 7.862 ( 4.848 2.556 -3.531) 6.520 7.979 ( 4.040 -1.726 -5.990) 7.429 8.158 ( -6.205 3.727 -0.185) 7.241 8.227 ( -6.448 0.166 -0.376) 6.461 8.264 ( -4.968 0.846 -0.289) 5.047 8.274 ( -1.255 -1.926 -1.676) 2.845 10.410 ( 0.321 2.541 2.398) 3.509 10.484 ( -3.341 -0.158 0.473) 3.378 10.583 ( -3.145 4.009 -0.254) 5.102 10.605 ( -0.302 -1.091 1.141) 1.607 10.638 ( -2.377 -1.723 -1.196) 3.170 10.668 ( -0.963 -2.551 1.556) 3.140 10.724 ( -0.939 -0.824 0.719) 1.441 10.761 ( 1.118 1.874 -0.453) 2.229 10.818 ( -1.860 -2.558 -1.547) 3.521 10.933 ( -1.605 0.292 2.649) 3.111 10.945 ( 2.554 -1.045 -4.422) 5.213 10.984 ( 1.146 1.055 -1.891) 2.450 11.026 ( 5.066 -0.379 -2.068) 5.485 11.079 ( 1.242 0.579 -0.983) 1.686 11.186 ( 1.153 -0.707 3.658) 3.900 11.201 ( 4.401 -2.785 -4.900) 7.151 11.229 ( 3.298 5.273 1.408) 6.377 11.354 ( 3.915 -2.548 4.596) 6.553 11.455 ( 1.351 -0.994 -1.679) 2.374 11.515 ( -1.263 -2.423 6.946) 7.464 11.562 ( 0.403 -0.128 0.676) 0.797 11.598 ( 4.217 0.144 1.552) 4.496 11.667 ( -2.181 2.197 0.478) 3.132 11.710 ( -2.568 1.985 -1.364) 3.521 11.774 ( 4.897 2.957 -0.869) 5.786 11.833 ( -1.301 -0.231 1.575) 2.056 11.919 ( 1.766 -0.044 -0.205) 1.778 11.970 ( 2.107 -2.150 0.227) 3.019 11.978 ( -1.179 6.963 -2.065) 7.358 12.077 ( -0.260 2.347 0.691) 2.460 12.230 ( -5.594 2.210 -3.498) 6.958 12.396 ( -0.970 -3.837 -3.215) 5.099 12.508 ( 1.224 -0.013 2.744) 3.005 12.578 ( -4.857 -1.815 6.685) 8.460 12.628 ( -0.962 -2.827 3.744) 4.789 12.676 ( -0.694 -3.933 -0.375) 4.011 12.920 ( 4.868 -2.263 3.801) 6.578 12.933 ( 5.838 -1.139 1.287) 6.085 13.076 ( 0.303 1.683 -2.188) 2.777 13.180 ( -0.485 -1.890 -3.360) 3.886 20.757 ( 1.405 3.501 0.342) 3.788 20.789 ( 0.953 5.375 -0.862) 5.526 20.900 ( -1.572 3.759 3.152) 5.152 20.988 ( 2.969 -0.407 -2.511) 3.910 20.990 ( -4.542 1.764 1.710) 5.164 21.178 ( 1.087 -2.376 -0.566) 2.673 21.263 ( 0.947 -7.555 -2.353) 7.969 21.337 ( -0.368 -1.477 -1.073) 1.862 21.503 ( 3.374 1.275 2.746) 4.533 21.571 ( -0.122 0.410 1.015) 1.102 21.602 ( -0.292 2.038 1.289) 2.429 21.681 ( -2.158 0.878 5.523) 5.995 21.760 ( 1.780 -0.488 4.031) 4.433 21.832 ( -2.485 6.100 2.345) 6.991 21.897 ( -2.631 4.259 -3.276) 5.983 21.966 ( -4.715 -1.328 0.495) 4.923 22.267 ( 4.163 11.328 -3.357) 12.527 22.748 ( 0.642 -8.892 1.092) 8.982 22.759 ( -3.980 -4.432 -4.299) 7.347 22.842 ( -2.969 -4.986 -5.277) 7.844 23.281 ( -0.745 -1.701 9.028) 9.217 23.412 ( 2.058 -5.334 -3.405) 6.654 23.492 ( -3.705 2.762 -2.797) 5.402 23.719 ( -3.248 -7.116 -2.520) 8.218 25.634 ( 0.163 1.795 0.653) 1.917 25.641 ( -0.250 1.927 0.845) 2.119 25.673 ( -0.978 0.520 0.767) 1.348 25.701 ( -0.631 -0.367 1.103) 1.323 25.727 ( 0.441 0.797 0.754) 1.182 25.758 ( 0.042 0.799 0.474) 0.930 25.784 ( 1.372 -0.157 -0.390) 1.435 25.864 ( -1.279 -0.914 -0.628) 1.693 ======================= Grid point 32 (15/27) ======================= q-point: ( 0.40 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-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 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 6.10e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 13.143 16.153 3.714) 21.153 1.351 ( 18.183 2.002 11.950) 21.850 1.506 ( 1.609 2.505 9.885) 10.324 1.627 ( -2.743 1.196 5.641) 6.386 1.728 ( -7.296 3.616 4.447) 9.278 1.828 ( -7.263 1.699 5.177) 9.080 1.846 ( 5.645 1.191 2.104) 6.141 1.860 ( 4.421 4.988 -1.551) 6.843 1.936 ( -0.655 1.355 -1.952) 2.465 1.994 ( 0.853 0.333 -0.823) 1.231 2.017 ( -1.297 1.925 1.845) 2.965 2.087 ( -5.174 1.375 -2.702) 5.996 2.178 ( 5.944 -3.364 0.149) 6.832 2.212 ( 3.504 -0.436 -4.847) 5.997 2.259 ( -0.011 -2.757 -0.884) 2.895 2.339 ( -5.188 -3.489 2.793) 6.848 2.412 ( 6.051 2.328 0.751) 6.526 2.429 ( 1.002 -0.009 -1.675) 1.952 2.489 ( 4.075 2.513 -8.841) 10.054 2.592 ( 6.489 2.120 -3.444) 7.646 2.631 ( -2.025 -3.714 -4.626) 6.268 2.736 ( 2.751 -2.923 3.926) 5.615 2.773 ( 2.997 -0.314 0.350) 3.033 2.812 ( -3.241 -3.068 0.259) 4.470 2.871 ( 0.034 -0.229 3.075) 3.084 2.893 ( -1.066 -0.508 3.225) 3.435 2.985 ( 4.305 0.386 2.049) 4.783 3.020 ( 6.136 -3.853 0.616) 7.272 3.111 ( -2.467 -2.082 1.433) 3.532 3.184 ( 3.617 -0.428 1.094) 3.803 3.209 ( 5.559 0.704 1.630) 5.836 3.252 ( 0.230 -0.134 0.566) 0.626 3.290 ( -3.981 1.921 -1.037) 4.540 3.380 ( 5.411 0.907 2.505) 6.031 3.408 ( -6.955 -2.074 -0.510) 7.276 3.436 ( 0.870 -3.635 1.862) 4.175 3.482 ( -4.074 -2.331 2.198) 5.183 3.512 ( -5.056 -1.691 1.783) 5.622 3.567 ( 1.657 0.627 -2.354) 2.946 3.629 ( -1.584 3.512 0.377) 3.871 3.678 ( 3.760 2.642 -3.148) 5.570 3.719 ( 2.206 4.139 2.142) 5.156 3.807 ( -0.601 4.282 -0.279) 4.333 3.811 ( 3.212 3.946 -1.189) 5.226 3.846 ( -2.321 5.549 -0.514) 6.037 3.871 ( -5.869 3.067 2.901) 7.229 3.896 ( 3.273 -5.195 -0.919) 6.208 3.970 ( 1.237 -2.463 -2.836) 3.955 3.975 ( -2.759 0.299 -2.558) 3.775 4.034 ( -6.796 1.445 -0.179) 6.951 4.066 ( 1.826 -3.057 -4.068) 5.406 4.086 ( 5.067 -3.765 2.082) 6.647 4.128 ( 3.916 -3.066 1.159) 5.106 4.165 ( 0.343 -3.321 -1.359) 3.605 4.182 ( -1.907 -0.178 -1.895) 2.695 4.192 ( -0.716 0.890 -1.504) 1.889 4.259 ( 0.645 -1.473 -1.912) 2.498 4.306 ( -0.246 -3.571 -3.821) 5.236 4.331 ( -2.316 -2.777 -0.839) 3.712 4.375 ( -4.478 -0.465 -3.324) 5.596 4.391 ( -5.954 -3.403 -0.807) 6.905 4.432 ( 1.995 0.429 -1.790) 2.715 4.449 ( -3.499 0.669 -2.025) 4.097 4.476 ( -2.565 -2.396 -0.294) 3.522 4.489 ( -4.350 -1.322 -0.357) 4.560 4.524 ( -3.542 -4.100 -2.684) 6.046 4.610 ( 0.802 -6.071 -0.570) 6.150 4.669 ( -7.068 -6.691 -0.174) 9.734 4.796 ( 5.874 1.678 -7.833) 9.934 4.918 ( 1.277 -0.618 -4.669) 4.880 4.948 ( -2.441 1.192 -3.266) 4.248 5.001 ( -2.326 4.690 -3.511) 6.303 5.077 ( 3.223 0.971 1.024) 3.519 5.125 ( 1.975 -2.577 0.137) 3.250 5.175 ( 0.019 1.440 -0.891) 1.693 5.207 ( -3.419 2.210 -0.093) 4.072 5.250 ( -7.309 0.939 0.763) 7.408 5.288 ( -5.539 -0.407 0.263) 5.560 5.319 ( 2.743 -0.953 0.364) 2.927 5.374 ( -1.596 0.028 2.044) 2.594 5.557 ( 3.002 0.767 2.873) 4.226 5.655 ( -5.822 1.500 3.305) 6.861 5.728 ( 3.072 0.417 4.397) 5.380 5.776 ( 2.244 1.158 0.598) 2.595 5.796 ( -1.239 -0.394 1.819) 2.235 5.834 ( -0.979 6.163 -0.539) 6.263 5.892 ( 4.364 -2.092 0.252) 4.846 5.921 ( 2.698 -1.481 2.743) 4.123 5.959 ( -1.319 2.148 1.438) 2.902 5.989 ( 3.402 2.367 0.049) 4.145 6.028 ( 0.508 0.858 0.282) 1.036 6.043 ( -4.403 5.893 1.882) 7.593 6.143 ( 1.196 2.217 -0.492) 2.566 6.190 ( -0.948 2.998 -0.289) 3.157 6.202 ( 1.963 4.128 0.452) 4.594 6.255 ( -2.580 5.244 2.771) 6.468 6.619 ( 2.807 0.931 1.280) 3.222 6.646 ( 4.581 -0.510 0.076) 4.610 6.721 ( 0.248 -1.968 1.693) 2.607 6.757 ( -2.440 -2.515 4.665) 5.835 6.798 ( -0.769 1.210 0.295) 1.464 6.840 ( 6.367 -0.393 -1.703) 6.603 6.889 ( -5.781 -2.960 4.761) 8.053 6.949 ( -0.416 0.694 -0.349) 0.881 7.096 ( 3.158 0.910 -1.444) 3.590 7.152 ( 7.133 -1.365 -2.608) 7.716 7.199 ( -4.256 0.540 -0.167) 4.293 7.249 ( 3.586 -4.898 -2.306) 6.493 7.286 ( 0.487 -2.273 -0.752) 2.443 7.345 ( -0.901 -2.694 -1.813) 3.370 7.362 ( -1.274 -3.173 -2.199) 4.065 7.395 ( -4.324 -3.786 -1.367) 5.907 7.795 ( 8.092 1.772 2.005) 8.523 7.865 ( 8.800 -1.588 0.307) 8.947 7.966 ( 0.177 2.888 -1.695) 3.353 7.998 ( -2.084 3.119 -0.045) 3.751 8.048 ( -8.643 -0.397 -0.052) 8.652 8.098 ( 3.372 -0.828 -3.215) 4.732 8.137 ( -6.122 1.066 -1.142) 6.318 8.210 ( -4.632 -2.255 -3.017) 5.970 10.427 ( 1.178 3.361 1.947) 4.059 10.447 ( -0.504 2.539 1.987) 3.263 10.521 ( -1.456 1.727 0.392) 2.293 10.559 ( -3.774 4.639 1.810) 6.248 10.615 ( 0.899 -4.133 0.490) 4.258 10.646 ( -1.270 -2.050 0.656) 2.499 10.692 ( -0.330 -2.789 1.788) 3.329 10.734 ( -4.020 -1.683 1.709) 4.681 10.826 ( 3.450 0.623 -1.995) 4.034 10.889 ( -2.558 1.848 -1.349) 3.432 11.004 ( 3.290 -4.521 2.967) 6.330 11.054 ( 1.258 -1.801 -2.318) 3.194 11.082 ( 1.818 0.002 -5.687) 5.970 11.141 ( 1.462 1.030 -5.554) 5.835 11.196 ( 2.564 -1.436 -5.690) 6.404 11.255 ( 0.207 -0.109 -0.864) 0.895 11.308 ( 3.538 5.775 2.747) 7.308 11.402 ( -4.935 3.459 1.130) 6.132 11.446 ( 3.285 -2.339 3.961) 5.653 11.513 ( -2.066 0.935 3.974) 4.575 11.574 ( 4.695 -0.497 -2.038) 5.143 11.656 ( -2.549 0.190 0.078) 2.557 11.696 ( 3.251 0.137 2.812) 4.300 11.719 ( 5.198 -0.087 1.936) 5.548 11.778 ( -0.881 -3.411 5.414) 6.460 11.861 ( 2.313 3.428 -1.660) 4.456 11.872 ( -5.559 2.640 -1.100) 6.252 11.931 ( -2.579 -3.752 -3.234) 5.585 12.059 ( 0.604 1.834 2.427) 3.102 12.110 ( -0.209 2.617 -0.003) 2.625 12.123 ( 4.138 1.166 0.404) 4.318 12.303 ( -7.999 -3.207 -0.902) 8.665 12.541 ( 2.812 -0.311 4.293) 5.141 12.561 ( 1.949 -0.555 3.618) 4.146 12.599 ( -1.733 -0.854 4.040) 4.478 12.630 ( -3.383 -3.037 0.323) 4.558 13.007 ( 3.728 -0.337 1.030) 3.883 13.060 ( 1.798 -0.343 -2.307) 2.946 13.073 ( 2.323 -0.631 -2.063) 3.170 13.152 ( -2.478 -1.853 -3.747) 4.859 20.797 ( 2.527 2.575 2.808) 4.572 20.824 ( 2.016 2.578 2.828) 4.325 20.857 ( -2.615 3.062 3.958) 5.645 20.882 ( -4.084 1.566 3.489) 5.595 21.104 ( 6.864 1.479 -3.619) 7.899 21.224 ( 2.513 -2.351 -3.023) 4.581 21.235 ( -3.692 -1.671 -3.263) 5.203 21.295 ( -3.296 -4.565 -2.940) 6.352 21.539 ( 0.946 4.735 3.067) 5.720 21.568 ( -0.873 3.122 3.192) 4.549 21.639 ( 3.610 1.738 1.227) 4.190 21.672 ( 2.142 4.759 0.720) 5.268 21.743 ( -3.753 1.156 0.291) 3.938 21.768 ( -4.419 4.553 2.107) 6.686 21.864 ( 0.188 -0.668 1.178) 1.367 21.885 ( -1.716 2.806 -1.287) 3.532 22.386 ( 7.449 2.344 1.794) 8.012 22.572 ( -10.074 -3.374 5.153) 11.807 22.789 ( 2.231 -9.014 -2.334) 9.575 22.828 ( -0.998 -8.870 -5.538) 10.505 23.300 ( 3.012 0.561 2.534) 3.976 23.393 ( -5.189 2.107 -2.517) 6.140 23.503 ( 5.667 -6.086 -5.696) 10.079 23.624 ( -5.566 -6.457 -4.908) 9.836 25.637 ( 0.238 1.521 1.086) 1.884 25.643 ( 0.073 1.208 1.228) 1.724 25.659 ( 0.019 1.327 1.090) 1.717 25.677 ( -1.306 0.597 1.077) 1.795 25.743 ( 0.719 1.414 0.612) 1.700 25.754 ( -0.376 1.885 0.551) 2.000 25.813 ( 1.406 -0.705 -0.569) 1.673 25.840 ( -1.188 -0.763 -0.780) 1.613 ======================= Grid point 35 (16/27) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-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 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 6.10e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 0.000 -16.330 11.097) 19.744 1.149 ( 0.000 16.330 11.097) 19.744 1.204 ( 0.000 -4.858 22.928) 23.437 1.204 ( 0.000 4.858 22.928) 23.437 1.788 ( 0.000 -7.122 -4.090) 8.213 1.788 ( 0.000 7.122 -4.090) 8.213 1.863 ( 0.000 -1.402 2.256) 2.656 1.863 ( 0.000 1.402 2.256) 2.656 1.941 ( 0.000 -2.260 1.838) 2.913 1.941 ( 0.000 2.260 1.838) 2.913 1.993 ( 0.000 -1.323 3.669) 3.901 1.993 ( 0.000 1.323 3.669) 3.901 2.150 ( 0.000 -2.346 -4.817) 5.358 2.150 ( 0.000 2.346 -4.817) 5.358 2.279 ( 0.000 -14.975 1.267) 15.029 2.279 ( 0.000 14.975 1.267) 15.029 2.373 ( 0.000 -6.250 -7.887) 10.063 2.373 ( 0.000 6.250 -7.887) 10.063 2.556 ( 0.000 -0.256 -0.181) 0.313 2.556 ( 0.000 0.256 -0.181) 0.313 2.591 ( 0.000 -3.883 -0.271) 3.893 2.591 ( 0.000 3.883 -0.271) 3.893 2.811 ( 0.000 -2.492 -4.655) 5.280 2.811 ( 0.000 2.492 -4.655) 5.280 2.839 ( 0.000 -5.946 6.192) 8.584 2.839 ( 0.000 5.946 6.192) 8.584 3.005 ( 0.000 -1.328 5.209) 5.376 3.005 ( 0.000 1.328 5.209) 5.376 3.097 ( 0.000 -0.237 3.526) 3.534 3.097 ( 0.000 0.237 3.526) 3.534 3.130 ( 0.000 -3.183 -2.601) 4.111 3.130 ( 0.000 3.183 -2.601) 4.111 3.287 ( 0.000 -6.115 1.005) 6.198 3.287 ( 0.000 6.115 1.005) 6.198 3.426 ( 0.000 -0.159 -3.394) 3.398 3.426 ( 0.000 0.159 -3.394) 3.398 3.504 ( 0.000 -0.183 -2.562) 2.568 3.504 ( 0.000 0.183 -2.562) 2.568 3.623 ( 0.000 -7.186 1.177) 7.281 3.623 ( 0.000 7.186 1.177) 7.281 3.658 ( 0.000 -3.101 -3.634) 4.777 3.658 ( 0.000 3.101 -3.634) 4.777 3.720 ( 0.000 -2.398 -4.133) 4.778 3.720 ( 0.000 2.398 -4.133) 4.778 3.848 ( 0.000 -4.107 0.754) 4.175 3.848 ( 0.000 4.107 0.754) 4.175 3.917 ( 0.000 -0.843 -1.378) 1.616 3.917 ( 0.000 0.843 -1.378) 1.616 3.968 ( 0.000 -2.098 -1.497) 2.578 3.968 ( 0.000 2.098 -1.497) 2.578 4.072 ( 0.000 -4.629 -4.768) 6.646 4.072 ( 0.000 4.629 -4.768) 6.646 4.161 ( 0.000 -1.540 -5.517) 5.728 4.161 ( 0.000 1.540 -5.517) 5.728 4.280 ( 0.000 -2.741 -4.301) 5.100 4.280 ( 0.000 2.741 -4.301) 5.100 4.358 ( 0.000 -4.847 -1.911) 5.211 4.358 ( 0.000 4.847 -1.911) 5.211 4.406 ( 0.000 -0.036 2.660) 2.660 4.406 ( 0.000 0.036 2.660) 2.660 4.421 ( 0.000 -2.079 1.898) 2.815 4.421 ( 0.000 2.079 1.898) 2.815 4.546 ( 0.000 -2.905 -5.282) 6.028 4.546 ( 0.000 2.905 -5.282) 6.028 4.790 ( 0.000 -0.985 -2.359) 2.557 4.790 ( 0.000 0.985 -2.359) 2.557 4.821 ( 0.000 -0.576 -1.529) 1.634 4.821 ( 0.000 0.576 -1.529) 1.634 4.967 ( 0.000 -1.250 -0.334) 1.294 4.967 ( 0.000 1.250 -0.334) 1.294 5.005 ( 0.000 -4.994 4.970) 7.046 5.005 ( 0.000 4.994 4.970) 7.046 5.040 ( 0.000 -1.757 0.516) 1.831 5.040 ( 0.000 1.757 0.516) 1.831 5.158 ( 0.000 -4.151 6.237) 7.492 5.158 ( 0.000 4.151 6.237) 7.492 5.261 ( 0.000 -2.487 2.016) 3.201 5.261 ( 0.000 2.487 2.016) 3.201 5.537 ( 0.000 -2.328 -3.345) 4.075 5.537 ( 0.000 2.328 -3.345) 4.075 5.606 ( 0.000 -0.579 4.322) 4.361 5.606 ( 0.000 0.579 4.322) 4.361 5.752 ( 0.000 -3.264 3.410) 4.721 5.752 ( 0.000 3.264 3.410) 4.721 5.822 ( 0.000 -2.348 -1.874) 3.004 5.822 ( 0.000 2.348 -1.874) 3.004 5.873 ( 0.000 -1.555 -0.877) 1.786 5.873 ( 0.000 1.555 -0.877) 1.786 5.920 ( 0.000 -0.629 -0.758) 0.985 5.920 ( 0.000 0.629 -0.758) 0.985 6.010 ( 0.000 -1.858 1.943) 2.688 6.010 ( 0.000 1.858 1.943) 2.688 6.142 ( 0.000 -0.918 4.645) 4.735 6.142 ( 0.000 0.918 4.645) 4.735 6.316 ( 0.000 -2.213 -3.446) 4.096 6.316 ( 0.000 2.213 -3.446) 4.096 6.495 ( 0.000 -1.198 -3.798) 3.982 6.495 ( 0.000 1.198 -3.798) 3.982 6.767 ( 0.000 -4.481 2.109) 4.953 6.767 ( 0.000 4.481 2.109) 4.953 6.837 ( 0.000 -3.265 0.375) 3.287 6.837 ( 0.000 3.265 0.375) 3.287 6.910 ( 0.000 -2.786 1.047) 2.976 6.910 ( 0.000 2.786 1.047) 2.976 7.000 ( 0.000 -2.954 2.203) 3.685 7.000 ( 0.000 2.954 2.203) 3.685 7.179 ( 0.000 -2.446 2.511) 3.505 7.179 ( 0.000 2.446 2.511) 3.505 7.274 ( 0.000 -4.208 1.226) 4.383 7.274 ( 0.000 4.208 1.226) 4.383 7.375 ( 0.000 -0.395 -0.285) 0.487 7.375 ( 0.000 0.395 -0.285) 0.487 7.623 ( 0.000 -4.170 0.115) 4.172 7.623 ( 0.000 4.170 0.115) 4.172 7.885 ( 0.000 -3.468 -5.846) 6.798 7.885 ( 0.000 3.468 -5.846) 6.798 8.266 ( 0.000 -0.505 0.156) 0.529 8.266 ( 0.000 0.505 0.156) 0.529 8.322 ( 0.000 -0.981 -1.334) 1.656 8.322 ( 0.000 0.981 -1.334) 1.656 10.488 ( 0.000 -5.495 0.700) 5.540 10.488 ( 0.000 5.495 0.700) 5.540 10.558 ( 0.000 -0.680 -1.287) 1.456 10.558 ( 0.000 0.680 -1.287) 1.456 10.706 ( 0.000 -1.951 0.963) 2.176 10.706 ( 0.000 1.951 0.963) 2.176 10.740 ( 0.000 -3.459 -2.907) 4.518 10.740 ( 0.000 3.459 -2.907) 4.518 10.903 ( 0.000 -5.723 3.464) 6.690 10.903 ( 0.000 5.723 3.464) 6.690 10.919 ( 0.000 -1.297 -3.425) 3.662 10.919 ( 0.000 1.297 -3.425) 3.662 11.049 ( 0.000 -3.508 0.102) 3.510 11.049 ( 0.000 3.508 0.102) 3.510 11.127 ( 0.000 -1.561 2.682) 3.103 11.127 ( 0.000 1.561 2.682) 3.103 11.268 ( 0.000 -3.443 4.216) 5.443 11.268 ( 0.000 3.443 4.216) 5.443 11.432 ( 0.000 -2.460 3.504) 4.281 11.432 ( 0.000 2.460 3.504) 4.281 11.556 ( 0.000 -0.986 2.318) 2.519 11.556 ( 0.000 0.986 2.318) 2.519 11.738 ( 0.000 -2.561 -1.205) 2.831 11.738 ( 0.000 2.561 -1.205) 2.831 11.855 ( 0.000 -3.018 -5.246) 6.052 11.855 ( 0.000 3.018 -5.246) 6.052 11.891 ( 0.000 -3.371 3.307) 4.723 11.891 ( 0.000 3.371 3.307) 4.723 12.108 ( 0.000 -1.700 -7.201) 7.399 12.108 ( 0.000 1.700 -7.201) 7.399 12.328 ( 0.000 -2.898 -1.834) 3.430 12.328 ( 0.000 2.898 -1.834) 3.430 12.536 ( 0.000 -4.568 4.115) 6.148 12.536 ( 0.000 4.568 4.115) 6.148 12.612 ( 0.000 -0.777 3.587) 3.670 12.612 ( 0.000 0.777 3.587) 3.670 12.849 ( 0.000 -0.413 4.261) 4.281 12.849 ( 0.000 0.413 4.261) 4.281 13.128 ( 0.000 -2.837 -2.498) 3.780 13.128 ( 0.000 2.837 -2.498) 3.780 20.841 ( 0.000 -4.903 -0.907) 4.986 20.841 ( 0.000 4.903 -0.907) 4.986 20.965 ( 0.000 -6.333 -4.520) 7.780 20.965 ( 0.000 6.333 -4.520) 7.780 21.067 ( 0.000 -1.898 1.665) 2.525 21.067 ( 0.000 1.898 1.665) 2.525 21.202 ( 0.000 -8.624 -0.438) 8.635 21.202 ( 0.000 8.624 -0.438) 8.635 21.540 ( 0.000 -3.368 7.659) 8.367 21.540 ( 0.000 3.368 7.659) 8.367 21.691 ( 0.000 -2.423 3.621) 4.357 21.691 ( 0.000 2.423 3.621) 4.357 21.795 ( 0.000 -10.489 2.575) 10.800 21.795 ( 0.000 10.489 2.575) 10.800 22.017 ( 0.000 -3.294 -2.124) 3.919 22.017 ( 0.000 3.294 -2.124) 3.919 22.528 ( 0.000 -10.924 -2.096) 11.123 22.528 ( 0.000 10.924 -2.096) 11.123 22.776 ( 0.000 -3.472 -9.888) 10.480 22.776 ( 0.000 3.472 -9.888) 10.480 23.298 ( 0.000 -3.039 5.909) 6.645 23.298 ( 0.000 3.039 5.909) 6.645 23.618 ( 0.000 -4.715 -1.890) 5.080 23.618 ( 0.000 4.715 -1.890) 5.080 25.669 ( 0.000 -1.405 0.483) 1.486 25.669 ( 0.000 1.405 0.483) 1.486 25.697 ( 0.000 -2.093 1.540) 2.599 25.697 ( 0.000 2.093 1.540) 2.599 25.728 ( 0.000 -1.728 -0.406) 1.775 25.728 ( 0.000 1.728 -0.406) 1.775 25.820 ( 0.000 -3.441 -0.661) 3.504 25.820 ( 0.000 3.441 -0.661) 3.504 ======================= Grid point 37 (17/27) ======================= q-point: ( 0.20 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-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 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 6.10e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 7.352 -9.227 14.831) 18.951 1.207 ( 7.352 9.227 14.831) 18.951 1.427 ( 15.493 -10.334 11.475) 21.875 1.427 ( 15.493 10.334 11.475) 21.875 1.811 ( 1.246 -2.839 0.154) 3.104 1.811 ( 1.246 2.839 0.154) 3.104 1.867 ( 0.394 -1.154 2.842) 3.093 1.867 ( 0.394 1.154 2.842) 3.093 1.966 ( 1.133 -4.648 -3.185) 5.747 1.966 ( 1.133 4.648 -3.185) 5.747 2.012 ( 2.564 -6.702 4.188) 8.308 2.012 ( 2.564 6.702 4.188) 8.308 2.183 ( 1.505 -1.960 -4.406) 5.051 2.183 ( 1.505 1.960 -4.406) 5.051 2.314 ( 1.812 -11.196 0.409) 11.349 2.314 ( 1.812 11.196 0.409) 11.349 2.407 ( 3.521 -3.342 -3.600) 6.044 2.407 ( 3.521 3.342 -3.600) 6.044 2.477 ( -4.452 -2.608 2.055) 5.553 2.477 ( -4.452 2.608 2.055) 5.553 2.622 ( 0.158 -5.569 -2.197) 5.989 2.622 ( 0.158 5.569 -2.197) 5.989 2.720 ( 1.591 -0.681 0.154) 1.738 2.720 ( 1.591 0.681 0.154) 1.738 2.870 ( -1.175 -4.529 1.360) 4.872 2.870 ( -1.175 4.529 1.360) 4.872 3.015 ( -0.542 -1.351 6.945) 7.096 3.015 ( -0.542 1.351 6.945) 7.096 3.066 ( -2.292 -2.358 -0.070) 3.289 3.066 ( -2.292 2.358 -0.070) 3.289 3.192 ( 3.775 -2.404 -0.004) 4.476 3.192 ( 3.775 2.404 -0.004) 4.476 3.337 ( 4.446 -4.558 -1.078) 6.458 3.337 ( 4.446 4.558 -1.078) 6.458 3.454 ( -0.282 -2.266 -3.411) 4.104 3.454 ( -0.282 2.266 -3.411) 4.104 3.503 ( -1.580 -0.992 -2.166) 2.859 3.503 ( -1.580 0.992 -2.166) 2.859 3.595 ( 2.377 -4.490 -3.418) 6.124 3.595 ( 2.377 4.490 -3.418) 6.124 3.662 ( 1.166 -4.471 -0.851) 4.698 3.662 ( 1.166 4.471 -0.851) 4.698 3.751 ( 0.934 -6.250 -2.726) 6.883 3.751 ( 0.934 6.250 -2.726) 6.883 3.858 ( 2.671 -0.754 2.384) 3.659 3.858 ( 2.671 0.754 2.384) 3.659 3.925 ( -1.844 -2.527 -1.723) 3.571 3.925 ( -1.844 2.527 -1.723) 3.571 3.967 ( 2.402 -1.918 -0.381) 3.097 3.967 ( 2.402 1.918 -0.381) 3.097 4.077 ( 0.563 -4.722 -3.131) 5.694 4.077 ( 0.563 4.722 -3.131) 5.694 4.167 ( -1.006 -1.816 -4.238) 4.719 4.167 ( -1.006 1.816 -4.238) 4.719 4.240 ( -4.149 -1.377 -0.614) 4.414 4.240 ( -4.149 1.377 -0.614) 4.414 4.329 ( -2.842 -2.139 -1.074) 3.716 4.329 ( -2.842 2.139 -1.074) 3.716 4.394 ( -0.039 -2.966 -1.411) 3.284 4.394 ( -0.039 2.966 -1.411) 3.284 4.427 ( 0.329 -1.148 0.703) 1.386 4.427 ( 0.329 1.148 0.703) 1.386 4.523 ( -4.357 -2.007 -3.058) 5.689 4.523 ( -4.357 2.007 -3.058) 5.689 4.599 ( -11.755 -1.672 -2.768) 12.192 4.599 ( -11.755 1.672 -2.768) 12.192 4.767 ( -9.819 -1.869 1.913) 10.177 4.767 ( -9.819 1.869 1.913) 10.177 4.831 ( -3.160 -3.054 -4.768) 6.484 4.831 ( -3.160 3.054 -4.768) 6.484 4.988 ( -0.004 -1.547 2.235) 2.719 4.988 ( -0.004 1.547 2.235) 2.719 5.096 ( 2.268 -4.230 1.357) 4.988 5.096 ( 2.268 4.230 1.357) 4.988 5.194 ( 1.492 -5.239 1.171) 5.572 5.194 ( 1.492 5.239 1.171) 5.572 5.266 ( 1.225 -1.186 3.132) 3.566 5.266 ( 1.225 1.186 3.132) 3.566 5.474 ( -6.138 -0.853 3.134) 6.945 5.474 ( -6.138 0.853 3.134) 6.945 5.623 ( -0.313 -3.187 -1.663) 3.608 5.623 ( -0.313 3.187 -1.663) 3.608 5.747 ( -1.409 -1.783 -2.275) 3.216 5.747 ( -1.409 1.783 -2.275) 3.216 5.834 ( 1.658 -0.195 3.994) 4.329 5.834 ( 1.658 0.195 3.994) 4.329 5.879 ( 0.989 -1.026 1.888) 2.366 5.879 ( 0.989 1.026 1.888) 2.366 5.966 ( 1.863 -2.082 -1.758) 3.301 5.966 ( 1.863 2.082 -1.758) 3.301 6.061 ( 5.127 -2.542 0.113) 5.724 6.061 ( 5.127 2.542 0.113) 5.724 6.165 ( 2.088 -0.764 4.017) 4.591 6.165 ( 2.088 0.764 4.017) 4.591 6.303 ( -1.626 -4.218 -0.110) 4.522 6.303 ( -1.626 4.218 -0.110) 4.522 6.550 ( 5.016 -1.907 -3.118) 6.206 6.550 ( 5.016 1.907 -3.118) 6.206 6.721 ( -3.893 -2.682 0.792) 4.793 6.721 ( -3.893 2.682 0.792) 4.793 6.836 ( -0.427 -1.548 3.240) 3.616 6.836 ( -0.427 1.548 3.240) 3.616 6.931 ( 2.089 -2.694 1.002) 3.553 6.931 ( 2.089 2.694 1.002) 3.553 7.032 ( 2.807 -4.505 -1.852) 5.621 7.032 ( 2.807 4.505 -1.852) 5.621 7.162 ( -0.166 -3.399 0.533) 3.444 7.162 ( -0.166 3.399 0.533) 3.444 7.297 ( 0.263 -2.395 2.400) 3.401 7.297 ( 0.263 2.395 2.400) 3.401 7.370 ( -0.670 -1.290 -0.801) 1.660 7.370 ( -0.670 1.290 -0.801) 1.660 7.676 ( 5.281 -2.115 0.631) 5.723 7.676 ( 5.281 2.115 0.631) 5.723 7.930 ( 4.155 -2.910 -5.149) 7.229 7.930 ( 4.155 2.910 -5.149) 7.229 8.217 ( -5.459 -1.696 -0.437) 5.733 8.217 ( -5.459 1.696 -0.437) 5.733 8.264 ( -4.409 -0.773 -1.367) 4.680 8.264 ( -4.409 0.773 -1.367) 4.680 10.500 ( 0.655 -3.609 0.485) 3.700 10.500 ( 0.655 3.609 0.485) 3.700 10.531 ( -0.751 -2.078 0.996) 2.424 10.531 ( -0.751 2.078 0.996) 2.424 10.682 ( -4.411 -3.145 -1.271) 5.565 10.682 ( -4.411 3.145 -1.271) 5.565 10.731 ( -0.502 -3.958 -0.307) 4.001 10.731 ( -0.502 3.958 -0.307) 4.001 10.848 ( -1.131 -4.500 3.237) 5.658 10.848 ( -1.131 4.500 3.237) 5.658 10.968 ( 2.699 -2.468 -3.905) 5.350 10.968 ( 2.699 2.468 -3.905) 5.350 11.069 ( 0.637 -2.861 -0.276) 2.944 11.069 ( 0.637 2.861 -0.276) 2.944 11.170 ( 3.659 -1.269 -0.703) 3.936 11.170 ( 3.659 1.269 -0.703) 3.936 11.319 ( 4.408 -2.781 4.550) 6.919 11.319 ( 4.408 2.781 4.550) 6.919 11.457 ( 1.939 -1.785 3.314) 4.234 11.457 ( 1.939 1.785 3.314) 4.234 11.572 ( 1.269 -1.590 2.579) 3.285 11.572 ( 1.269 1.590 2.579) 3.285 11.728 ( -1.290 -2.205 1.393) 2.910 11.728 ( -1.290 2.205 1.393) 2.910 11.831 ( -1.804 -3.229 -5.669) 6.769 11.831 ( -1.804 3.229 -5.669) 6.769 11.908 ( 2.246 -2.437 0.037) 3.314 11.908 ( 2.246 2.437 0.037) 3.314 12.100 ( -1.584 -2.223 -3.502) 4.440 12.100 ( -1.584 2.223 -3.502) 4.440 12.303 ( -2.743 -4.179 -2.280) 5.494 12.303 ( -2.743 4.179 -2.280) 5.494 12.524 ( -0.279 -2.091 5.338) 5.740 12.524 ( -0.279 2.091 5.338) 5.740 12.608 ( -0.374 -1.382 3.783) 4.045 12.608 ( -0.374 1.382 3.783) 4.045 12.909 ( 5.048 -0.831 1.990) 5.490 12.909 ( 5.048 0.831 1.990) 5.490 13.127 ( -0.299 -2.678 -2.876) 3.941 13.127 ( -0.299 2.678 -2.876) 3.941 20.832 ( -0.172 -2.218 0.388) 2.258 20.832 ( -0.172 2.218 0.388) 2.258 20.975 ( -1.965 -2.133 1.325) 3.188 20.975 ( -1.965 2.133 1.325) 3.188 21.071 ( 3.022 -6.838 -3.054) 8.076 21.071 ( 3.022 6.838 -3.054) 8.076 21.213 ( 0.504 -6.081 -1.938) 6.402 21.213 ( 0.504 6.081 -1.938) 6.402 21.568 ( 2.328 -2.218 6.655) 7.391 21.568 ( 2.328 2.218 6.655) 7.391 21.710 ( 1.978 -1.976 2.524) 3.767 21.710 ( 1.978 1.976 2.524) 3.767 21.768 ( -2.374 -9.197 2.645) 9.860 21.768 ( -2.374 9.197 2.645) 9.860 21.981 ( -3.274 -3.160 -1.972) 4.959 21.981 ( -3.274 3.160 -1.972) 4.959 22.520 ( -0.444 -11.093 -1.135) 11.160 22.520 ( -0.444 11.093 -1.135) 11.160 22.733 ( -4.349 -2.910 -4.507) 6.906 22.733 ( -4.349 2.910 -4.507) 6.906 23.297 ( 1.105 -3.755 2.181) 4.481 23.297 ( 1.105 3.755 2.181) 4.481 23.582 ( -3.481 -5.267 -3.698) 7.316 23.582 ( -3.481 5.267 -3.698) 7.316 25.666 ( -0.200 -0.829 0.873) 1.220 25.666 ( -0.200 0.829 0.873) 1.220 25.684 ( -0.751 -1.251 1.415) 2.032 25.684 ( -0.751 1.251 1.415) 2.032 25.749 ( 1.526 -1.299 -0.176) 2.011 25.749 ( 1.526 1.299 -0.176) 2.011 25.820 ( -0.173 -2.672 -0.659) 2.757 25.820 ( -0.173 2.672 -0.659) 2.757 ======================= Grid point 39 (18/27) ======================= q-point: ( 0.40 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-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 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 6.10e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 11.656 -2.873 9.389) 15.240 1.418 ( 11.656 2.873 9.389) 15.240 1.606 ( -2.885 -3.321 3.561) 5.660 1.606 ( -2.885 3.321 3.561) 5.660 1.843 ( 3.179 -1.129 4.567) 5.678 1.843 ( 3.179 1.129 4.567) 5.678 1.891 ( 0.161 -6.239 3.289) 7.055 1.891 ( 0.161 6.239 3.289) 7.055 1.978 ( 3.267 -3.099 -1.720) 4.821 1.978 ( 3.267 3.099 -1.720) 4.821 2.069 ( -0.645 -3.284 0.102) 3.348 2.069 ( -0.645 3.284 0.102) 3.348 2.183 ( 1.479 -3.808 0.547) 4.122 2.183 ( 1.479 3.808 0.547) 4.122 2.271 ( -4.679 -5.167 3.148) 7.649 2.271 ( -4.679 5.167 3.148) 7.649 2.425 ( 2.176 -3.932 -1.729) 4.815 2.425 ( 2.176 3.932 -1.729) 4.815 2.486 ( -2.538 -6.291 -0.655) 6.816 2.486 ( -2.538 6.291 -0.655) 6.816 2.677 ( 7.050 -4.184 -0.140) 8.199 2.677 ( 7.050 4.184 -0.140) 8.199 2.793 ( -2.377 -2.673 2.371) 4.292 2.793 ( -2.377 2.673 2.371) 4.292 2.903 ( 6.769 -1.682 -5.289) 8.753 2.903 ( 6.769 1.682 -5.289) 8.753 2.981 ( -2.190 -1.453 0.529) 2.681 2.981 ( -2.190 1.453 0.529) 2.681 3.083 ( 6.119 -3.539 -0.239) 7.073 3.083 ( 6.119 3.539 -0.239) 7.073 3.262 ( -2.186 -1.201 -0.112) 2.496 3.262 ( -2.186 1.201 -0.112) 2.496 3.314 ( -0.500 -2.666 1.273) 2.997 3.314 ( -0.500 2.666 1.273) 2.997 3.416 ( -3.755 -0.768 2.841) 4.770 3.416 ( -3.755 0.768 2.841) 4.770 3.501 ( 2.837 -4.645 -2.576) 6.022 3.501 ( 2.837 4.645 -2.576) 6.022 3.588 ( -3.877 -6.729 -0.214) 7.769 3.588 ( -3.877 6.729 -0.214) 7.769 3.771 ( 6.008 -4.896 -1.575) 7.909 3.771 ( 6.008 4.896 -1.575) 7.909 3.825 ( 5.377 -2.507 0.061) 5.933 3.825 ( 5.377 2.507 0.061) 5.933 3.889 ( 0.300 -2.515 -1.026) 2.732 3.889 ( 0.300 2.515 -1.026) 2.732 3.933 ( 1.554 -5.350 1.473) 5.763 3.933 ( 1.554 5.350 1.473) 5.763 4.024 ( 2.371 -6.063 -0.618) 6.540 4.024 ( 2.371 6.063 -0.618) 6.540 4.082 ( -3.835 -3.888 -2.167) 5.875 4.082 ( -3.835 3.888 -2.167) 5.875 4.111 ( 1.649 -4.257 0.882) 4.650 4.111 ( 1.649 4.257 0.882) 4.650 4.155 ( -7.342 -5.951 -1.857) 9.631 4.155 ( -7.342 5.951 -1.857) 9.631 4.209 ( -4.514 -3.015 -2.113) 5.825 4.209 ( -4.514 3.015 -2.113) 5.825 4.282 ( -7.429 -2.752 -0.682) 7.952 4.282 ( -7.429 2.752 -0.682) 7.952 4.424 ( 0.290 -0.933 -0.775) 1.247 4.424 ( 0.290 0.933 -0.775) 1.247 4.466 ( 1.779 -1.993 0.279) 2.686 4.466 ( 1.779 1.993 0.279) 2.686 4.475 ( -3.310 -0.282 -1.897) 3.825 4.475 ( -3.310 0.282 -1.897) 3.825 4.553 ( -6.991 -3.178 0.984) 7.742 4.553 ( -6.991 3.178 0.984) 7.742 4.879 ( 5.488 -4.394 -10.316) 12.484 4.879 ( 5.488 4.394 -10.316) 12.484 4.979 ( -2.469 -4.036 -2.903) 5.551 4.979 ( -2.469 4.036 -2.903) 5.551 5.145 ( 3.249 -3.807 0.729) 5.058 5.145 ( 3.249 3.807 0.729) 5.058 5.209 ( -0.126 -5.456 -2.161) 5.870 5.209 ( -0.126 5.456 -2.161) 5.870 5.263 ( -0.908 -2.122 -1.102) 2.558 5.263 ( -0.908 2.122 -1.102) 2.558 5.327 ( -7.552 -3.406 0.087) 8.285 5.327 ( -7.552 3.406 0.087) 8.285 5.627 ( 4.098 -4.594 5.366) 8.167 5.627 ( 4.098 4.594 5.366) 8.167 5.733 ( -4.371 -3.700 4.355) 7.194 5.733 ( -4.371 3.700 4.355) 7.194 5.841 ( 2.871 -2.537 2.028) 4.334 5.841 ( 2.871 2.537 2.028) 4.334 5.895 ( -1.035 -0.718 0.752) 1.467 5.895 ( -1.035 0.718 0.752) 1.467 6.020 ( 3.450 -2.812 -0.281) 4.460 6.020 ( 3.450 2.812 -0.281) 4.460 6.094 ( -2.485 -1.458 -0.791) 2.988 6.094 ( -2.485 1.458 -0.791) 2.988 6.226 ( 2.732 -2.146 3.489) 4.924 6.226 ( 2.732 2.146 3.489) 4.924 6.264 ( -1.379 -4.123 4.969) 6.603 6.264 ( -1.379 4.123 4.969) 6.603 6.656 ( 2.753 -0.194 -0.477) 2.801 6.656 ( 2.753 0.194 -0.477) 2.801 6.677 ( 0.087 -0.623 -0.447) 0.771 6.677 ( 0.087 0.623 -0.447) 0.771 6.819 ( 1.897 -1.635 0.660) 2.590 6.819 ( 1.897 1.635 0.660) 2.590 6.925 ( -4.944 -3.625 -3.428) 7.024 6.925 ( -4.944 3.625 -3.428) 7.024 7.117 ( 6.255 -2.297 -0.896) 6.724 7.117 ( 6.255 2.297 -0.896) 6.724 7.200 ( 1.268 -1.467 -1.815) 2.656 7.200 ( 1.268 1.467 -1.815) 2.656 7.273 ( -0.733 -2.091 1.885) 2.909 7.273 ( -0.733 2.091 1.885) 2.909 7.329 ( -3.411 -2.101 0.476) 4.034 7.329 ( -3.411 2.101 0.476) 4.034 7.833 ( 9.321 -1.609 0.737) 9.487 7.833 ( 9.321 1.609 0.737) 9.487 8.020 ( -2.212 -1.886 -2.814) 4.046 8.020 ( -2.212 1.886 -2.814) 4.046 8.066 ( -1.786 -2.330 -0.875) 3.063 8.066 ( -1.786 2.330 -0.875) 3.063 8.166 ( -5.305 -1.608 -2.517) 6.088 8.166 ( -5.305 1.608 -2.517) 6.088 10.508 ( 1.505 -4.689 0.737) 4.980 10.508 ( 1.505 4.689 0.737) 4.980 10.563 ( 0.003 -3.923 2.677) 4.749 10.563 ( 0.003 3.923 2.677) 4.749 10.588 ( -1.039 -0.340 -0.793) 1.351 10.588 ( -1.039 0.340 -0.793) 1.351 10.664 ( -4.554 -4.685 2.372) 6.951 10.664 ( -4.554 4.685 2.372) 6.951 10.891 ( 3.776 -4.505 0.819) 5.935 10.891 ( 3.776 4.505 0.819) 5.935 10.965 ( -2.803 -4.168 -0.868) 5.098 10.965 ( -2.803 4.168 -0.868) 5.098 11.130 ( 4.695 -3.233 -4.632) 7.345 11.130 ( 4.695 3.233 -4.632) 7.345 11.203 ( -1.368 -3.381 -4.566) 5.844 11.203 ( -1.368 3.381 -4.566) 5.844 11.428 ( 5.274 -1.777 2.943) 6.296 11.428 ( 5.274 1.777 2.943) 6.296 11.490 ( 0.072 -2.695 3.141) 4.139 11.490 ( 0.072 2.695 3.141) 4.139 11.601 ( 2.163 -3.677 3.187) 5.325 11.601 ( 2.163 3.677 3.187) 5.325 11.677 ( -3.966 -2.778 3.881) 6.206 11.677 ( -3.966 2.778 3.881) 6.206 11.830 ( 2.950 -4.988 -3.975) 7.027 11.830 ( 2.950 4.988 -3.975) 7.027 11.919 ( -3.380 -0.646 -3.747) 5.088 11.919 ( -3.380 0.646 -3.747) 5.088 12.097 ( 3.528 -1.730 1.131) 4.089 12.097 ( 3.528 1.730 1.131) 4.089 12.208 ( -5.853 -4.774 -0.884) 7.604 12.208 ( -5.853 4.774 -0.884) 7.604 12.546 ( 1.987 -0.774 5.015) 5.450 12.546 ( 1.987 0.774 5.015) 5.450 12.587 ( -1.656 -0.641 4.444) 4.785 12.587 ( -1.656 0.641 4.444) 4.785 13.023 ( 5.198 -1.701 -1.517) 5.676 13.023 ( 5.198 1.701 -1.517) 5.676 13.103 ( -2.350 -2.284 -3.113) 4.520 13.103 ( -2.350 2.284 -3.113) 4.520 20.848 ( 1.776 -1.035 2.667) 3.367 20.848 ( 1.776 1.035 2.667) 3.367 20.905 ( -3.560 -0.441 3.853) 5.265 20.905 ( -3.560 0.441 3.853) 5.265 21.157 ( 3.740 -3.993 -4.012) 6.784 21.157 ( 3.740 3.993 -4.012) 6.784 21.208 ( -1.234 -1.767 -3.144) 3.812 21.208 ( -1.234 1.767 -3.144) 3.812 21.625 ( 3.184 -1.337 3.691) 5.055 21.625 ( 3.184 1.337 3.691) 5.055 21.699 ( -3.659 -5.328 2.000) 6.765 21.699 ( -3.659 5.328 2.000) 6.765 21.786 ( 4.779 -4.788 0.966) 6.833 21.786 ( 4.779 4.788 0.966) 6.833 21.892 ( -4.987 -3.909 -0.924) 6.404 21.892 ( -4.987 3.909 -0.924) 6.404 22.533 ( 2.223 -9.919 1.290) 10.246 22.533 ( 2.223 9.919 1.290) 10.246 22.618 ( -5.632 -6.723 1.540) 8.904 22.618 ( -5.632 6.723 1.540) 8.904 23.365 ( 5.107 -5.393 -3.663) 8.281 23.365 ( 5.107 5.393 -3.663) 8.281 23.483 ( -5.676 -5.760 -5.343) 9.692 23.483 ( -5.676 5.760 -5.343) 9.692 25.665 ( 0.120 -0.264 1.474) 1.502 25.665 ( 0.120 0.264 1.474) 1.502 25.671 ( -0.475 -0.772 1.649) 1.881 25.671 ( -0.475 0.772 1.649) 1.881 25.781 ( 1.499 -1.591 -0.369) 2.217 25.781 ( 1.499 1.591 -0.369) 2.217 25.808 ( -0.993 -1.964 -0.567) 2.273 25.808 ( -0.993 1.964 -0.567) 2.273 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-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 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 6.10e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 0.000 0.000 21.417) 21.417 1.015 ( 0.000 0.000 25.431) 25.431 1.162 ( 0.000 0.000 -18.723) 18.723 1.465 ( 0.000 0.000 -19.762) 19.762 1.594 ( 0.000 0.000 14.880) 14.880 1.790 ( 0.000 0.000 0.833) 0.833 1.857 ( 0.000 0.000 -4.870) 4.870 1.894 ( 0.000 0.000 -14.586) 14.586 1.918 ( 0.000 0.000 0.717) 0.717 1.942 ( 0.000 0.000 32.740) 32.740 1.977 ( 0.000 0.000 -3.237) 3.237 2.032 ( 0.000 0.000 3.709) 3.709 2.147 ( 0.000 0.000 4.924) 4.924 2.159 ( 0.000 0.000 11.061) 11.061 2.251 ( 0.000 0.000 6.434) 6.434 2.365 ( 0.000 0.000 -4.563) 4.563 2.374 ( 0.000 0.000 -1.688) 1.688 2.416 ( 0.000 0.000 -9.154) 9.154 2.431 ( 0.000 0.000 -7.132) 7.132 2.460 ( 0.000 0.000 -1.740) 1.740 2.590 ( 0.000 0.000 -0.152) 0.152 2.704 ( 0.000 0.000 0.938) 0.938 2.763 ( 0.000 0.000 -15.595) 15.595 2.773 ( 0.000 0.000 -6.357) 6.357 2.941 ( 0.000 0.000 8.717) 8.717 2.954 ( 0.000 0.000 10.883) 10.883 3.039 ( 0.000 0.000 2.063) 2.063 3.098 ( 0.000 0.000 5.584) 5.584 3.125 ( 0.000 0.000 -6.119) 6.119 3.192 ( 0.000 0.000 5.331) 5.331 3.228 ( 0.000 0.000 -4.029) 4.029 3.231 ( 0.000 0.000 0.664) 0.664 3.232 ( 0.000 0.000 4.226) 4.226 3.243 ( 0.000 0.000 1.606) 1.606 3.342 ( 0.000 0.000 -0.295) 0.295 3.397 ( 0.000 0.000 -3.603) 3.603 3.465 ( 0.000 0.000 -7.133) 7.133 3.482 ( 0.000 0.000 -9.894) 9.894 3.551 ( 0.000 0.000 2.809) 2.809 3.575 ( 0.000 0.000 2.148) 2.148 3.673 ( 0.000 0.000 3.266) 3.266 3.725 ( 0.000 0.000 0.665) 0.665 3.736 ( 0.000 0.000 6.013) 6.013 3.769 ( 0.000 0.000 -0.792) 0.792 3.783 ( 0.000 0.000 -3.989) 3.989 3.846 ( 0.000 0.000 5.139) 5.139 3.847 ( 0.000 0.000 -6.056) 6.056 3.961 ( 0.000 0.000 -6.606) 6.606 3.988 ( 0.000 0.000 -0.346) 0.346 3.995 ( 0.000 0.000 -3.338) 3.338 4.012 ( 0.000 0.000 -0.305) 0.305 4.058 ( 0.000 0.000 -4.254) 4.254 4.185 ( 0.000 0.000 6.393) 6.393 4.193 ( 0.000 0.000 0.332) 0.332 4.199 ( 0.000 0.000 0.798) 0.798 4.249 ( 0.000 0.000 5.460) 5.460 4.273 ( 0.000 0.000 0.881) 0.881 4.331 ( 0.000 0.000 -2.066) 2.066 4.362 ( 0.000 0.000 -5.321) 5.321 4.412 ( 0.000 0.000 -5.148) 5.148 4.518 ( 0.000 0.000 2.884) 2.884 4.565 ( 0.000 0.000 0.696) 0.696 4.569 ( 0.000 0.000 0.378) 0.378 4.603 ( 0.000 0.000 -4.497) 4.497 4.636 ( 0.000 0.000 2.212) 2.212 4.676 ( 0.000 0.000 -2.018) 2.018 4.850 ( 0.000 0.000 1.063) 1.063 4.892 ( 0.000 0.000 -2.768) 2.768 4.930 ( 0.000 0.000 3.048) 3.048 4.949 ( 0.000 0.000 -0.215) 0.215 4.954 ( 0.000 0.000 -0.147) 0.147 4.985 ( 0.000 0.000 -1.554) 1.554 5.091 ( 0.000 0.000 -2.387) 2.387 5.113 ( 0.000 0.000 -1.966) 1.966 5.228 ( 0.000 0.000 5.063) 5.063 5.285 ( 0.000 0.000 3.515) 3.515 5.311 ( 0.000 0.000 1.642) 1.642 5.326 ( 0.000 0.000 -5.782) 5.782 5.470 ( 0.000 0.000 1.562) 1.562 5.484 ( 0.000 0.000 1.487) 1.487 5.586 ( 0.000 0.000 -0.669) 0.669 5.598 ( 0.000 0.000 -0.615) 0.615 5.646 ( 0.000 0.000 -1.817) 1.817 5.657 ( 0.000 0.000 -1.950) 1.950 5.777 ( 0.000 0.000 4.857) 4.857 5.822 ( 0.000 0.000 1.073) 1.073 5.847 ( 0.000 0.000 1.281) 1.281 5.882 ( 0.000 0.000 -2.683) 2.683 5.886 ( 0.000 0.000 2.968) 2.968 5.931 ( 0.000 0.000 -1.523) 1.523 6.065 ( 0.000 0.000 4.633) 4.633 6.089 ( 0.000 0.000 0.190) 0.190 6.113 ( 0.000 0.000 -2.137) 2.137 6.128 ( 0.000 0.000 0.866) 0.866 6.180 ( 0.000 0.000 3.770) 3.770 6.230 ( 0.000 0.000 -3.833) 3.833 6.511 ( 0.000 0.000 0.652) 0.652 6.520 ( 0.000 0.000 0.823) 0.823 6.526 ( 0.000 0.000 -0.513) 0.513 6.565 ( 0.000 0.000 -4.238) 4.238 6.795 ( 0.000 0.000 2.515) 2.515 6.819 ( 0.000 0.000 0.324) 0.324 6.926 ( 0.000 0.000 0.232) 0.232 6.950 ( 0.000 0.000 -2.417) 2.417 7.152 ( 0.000 0.000 1.669) 1.669 7.168 ( 0.000 0.000 -0.299) 0.299 7.289 ( 0.000 0.000 12.299) 12.299 7.291 ( 0.000 0.000 4.831) 4.831 7.344 ( 0.000 0.000 2.194) 2.194 7.386 ( 0.000 0.000 -2.672) 2.672 7.391 ( 0.000 0.000 -3.254) 3.254 7.505 ( 0.000 0.000 -9.339) 9.339 7.665 ( 0.000 0.000 0.042) 0.042 7.688 ( 0.000 0.000 -1.917) 1.917 7.697 ( 0.000 0.000 -0.783) 0.783 7.789 ( 0.000 0.000 -8.088) 8.088 8.217 ( 0.000 0.000 2.440) 2.440 8.263 ( 0.000 0.000 -2.274) 2.274 8.303 ( 0.000 0.000 1.255) 1.255 8.319 ( 0.000 0.000 -0.263) 0.263 10.497 ( 0.000 0.000 4.524) 4.524 10.501 ( 0.000 0.000 1.279) 1.279 10.590 ( 0.000 0.000 -4.586) 4.586 10.613 ( 0.000 0.000 -3.446) 3.446 10.649 ( 0.000 0.000 1.677) 1.677 10.654 ( 0.000 0.000 0.565) 0.565 10.770 ( 0.000 0.000 3.443) 3.443 10.795 ( 0.000 0.000 3.044) 3.044 10.845 ( 0.000 0.000 -4.190) 4.190 10.860 ( 0.000 0.000 -3.022) 3.022 10.903 ( 0.000 0.000 0.290) 0.290 10.927 ( 0.000 0.000 1.743) 1.743 10.949 ( 0.000 0.000 -0.671) 0.671 10.982 ( 0.000 0.000 -7.634) 7.634 11.082 ( 0.000 0.000 5.334) 5.334 11.151 ( 0.000 0.000 -1.568) 1.568 11.408 ( 0.000 0.000 1.009) 1.009 11.426 ( 0.000 0.000 7.643) 7.643 11.448 ( 0.000 0.000 -4.018) 4.018 11.537 ( 0.000 0.000 -3.187) 3.187 11.565 ( 0.000 0.000 10.676) 10.676 11.605 ( 0.000 0.000 2.431) 2.431 11.659 ( 0.000 0.000 -3.381) 3.381 11.705 ( 0.000 0.000 -1.108) 1.108 11.732 ( 0.000 0.000 0.982) 0.982 11.813 ( 0.000 0.000 -8.217) 8.217 11.854 ( 0.000 0.000 8.855) 8.855 11.988 ( 0.000 0.000 -4.295) 4.295 11.993 ( 0.000 0.000 6.096) 6.096 12.156 ( 0.000 0.000 -10.349) 10.349 12.161 ( 0.000 0.000 11.356) 11.356 12.343 ( 0.000 0.000 -7.295) 7.295 12.533 ( 0.000 0.000 3.215) 3.215 12.602 ( 0.000 0.000 -3.638) 3.638 12.738 ( 0.000 0.000 2.915) 2.915 12.799 ( 0.000 0.000 -3.057) 3.057 12.928 ( 0.000 0.000 4.357) 4.357 12.995 ( 0.000 0.000 7.128) 7.128 13.007 ( 0.000 0.000 -3.479) 3.479 13.120 ( 0.000 0.000 -5.704) 5.704 20.653 ( 0.000 0.000 0.307) 0.307 20.668 ( 0.000 0.000 -1.205) 1.205 20.915 ( 0.000 0.000 3.022) 3.022 20.964 ( 0.000 0.000 -1.755) 1.755 21.099 ( 0.000 0.000 5.352) 5.352 21.237 ( 0.000 0.000 -8.364) 8.364 21.315 ( 0.000 0.000 1.334) 1.334 21.322 ( 0.000 0.000 0.461) 0.461 21.510 ( 0.000 0.000 6.328) 6.328 21.641 ( 0.000 0.000 1.019) 1.019 21.644 ( 0.000 0.000 -6.685) 6.685 21.664 ( 0.000 0.000 -0.566) 0.566 21.739 ( 0.000 0.000 -0.824) 0.824 21.752 ( 0.000 0.000 -1.122) 1.122 21.916 ( 0.000 0.000 7.555) 7.555 22.042 ( 0.000 0.000 -4.666) 4.666 22.127 ( 0.000 0.000 17.965) 17.965 22.490 ( 0.000 0.000 -18.914) 18.914 22.877 ( 0.000 0.000 3.813) 3.813 22.952 ( 0.000 0.000 -3.894) 3.894 23.461 ( 0.000 0.000 -0.856) 0.856 23.463 ( 0.000 0.000 -1.046) 1.046 23.537 ( 0.000 0.000 10.854) 10.854 23.744 ( 0.000 0.000 -10.491) 10.491 25.618 ( 0.000 0.000 0.544) 0.544 25.624 ( 0.000 0.000 0.013) 0.013 25.686 ( 0.000 0.000 0.918) 0.918 25.708 ( 0.000 0.000 -1.326) 1.326 25.729 ( 0.000 0.000 1.123) 1.123 25.748 ( 0.000 0.000 -0.907) 0.907 25.853 ( 0.000 0.000 1.924) 1.924 25.877 ( 0.000 0.000 -0.438) 0.438 ======================= Grid point 51 (20/27) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-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 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 6.10e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 12.415 0.000 18.427) 22.220 1.259 ( 15.935 0.000 10.394) 19.025 1.270 ( 12.246 0.000 -7.550) 14.386 1.631 ( 9.557 0.000 -0.811) 9.591 1.640 ( 7.534 0.000 -1.296) 7.645 1.830 ( 2.335 0.000 0.373) 2.364 1.866 ( 1.037 0.000 -2.937) 3.115 1.882 ( -1.341 0.000 2.536) 2.868 1.910 ( 1.247 0.000 -9.662) 9.742 1.976 ( -0.559 0.000 -4.282) 4.319 2.002 ( -9.594 0.000 9.139) 13.251 2.113 ( 10.533 0.000 10.452) 14.838 2.115 ( 4.584 0.000 0.003) 4.584 2.157 ( -2.978 0.000 -2.441) 3.851 2.186 ( -3.501 0.000 8.931) 9.593 2.295 ( -0.171 0.000 4.455) 4.458 2.355 ( -1.679 0.000 -6.008) 6.239 2.394 ( -1.852 0.000 0.059) 1.852 2.437 ( -5.653 0.000 -4.440) 7.188 2.471 ( 0.673 0.000 -0.743) 1.003 2.642 ( 4.183 0.000 1.924) 4.604 2.670 ( -1.067 0.000 -0.455) 1.160 2.735 ( 1.822 0.000 0.643) 1.933 2.897 ( 11.231 0.000 -8.330) 13.983 2.924 ( 2.479 0.000 6.785) 7.224 3.024 ( -0.508 0.000 3.656) 3.691 3.072 ( 1.954 0.000 4.018) 4.468 3.082 ( -1.211 0.000 -5.123) 5.264 3.112 ( -4.018 0.000 3.027) 5.031 3.119 ( 0.918 0.000 4.511) 4.604 3.186 ( 0.495 0.000 2.966) 3.007 3.260 ( 2.452 0.000 -5.820) 6.315 3.336 ( 1.069 0.000 -1.464) 1.813 3.343 ( 3.121 0.000 2.774) 4.176 3.360 ( 0.346 0.000 2.912) 2.932 3.383 ( 6.168 0.000 -5.496) 8.262 3.429 ( -0.130 0.000 -5.286) 5.288 3.471 ( 0.501 0.000 -6.026) 6.047 3.578 ( -2.768 0.000 1.413) 3.108 3.594 ( 1.888 0.000 2.075) 2.806 3.699 ( -1.771 0.000 1.467) 2.300 3.722 ( 2.114 0.000 2.632) 3.376 3.733 ( -0.372 0.000 1.885) 1.922 3.753 ( 4.524 0.000 -3.549) 5.751 3.837 ( 0.573 0.000 4.570) 4.606 3.854 ( 5.146 0.000 -1.308) 5.310 3.869 ( 1.088 0.000 -2.480) 2.708 3.932 ( -2.417 0.000 -3.657) 4.383 3.988 ( -1.559 0.000 0.904) 1.802 4.038 ( -1.231 0.000 -3.469) 3.681 4.066 ( 3.476 0.000 -3.296) 4.791 4.082 ( 5.537 0.000 -3.955) 6.804 4.162 ( -1.018 0.000 3.003) 3.171 4.163 ( -4.925 0.000 1.755) 5.229 4.191 ( -1.105 0.000 -0.476) 1.203 4.216 ( -2.257 0.000 -0.676) 2.356 4.244 ( -2.782 0.000 1.034) 2.968 4.246 ( -6.977 0.000 -0.706) 7.012 4.338 ( -3.159 0.000 -3.048) 4.390 4.380 ( -3.555 0.000 -3.274) 4.833 4.455 ( -3.294 0.000 -0.455) 3.325 4.488 ( -7.551 0.000 -2.345) 7.907 4.573 ( -0.289 0.000 0.579) 0.648 4.576 ( 0.079 0.000 0.484) 0.490 4.636 ( -6.006 0.000 2.934) 6.685 4.677 ( 4.700 0.000 0.413) 4.718 4.707 ( -8.122 0.000 -1.882) 8.337 4.711 ( -3.854 0.000 -0.366) 3.872 4.851 ( -6.860 0.000 -1.365) 6.994 4.853 ( -9.881 0.000 4.950) 11.051 4.884 ( -3.984 0.000 -3.641) 5.397 4.967 ( -4.312 0.000 -4.533) 6.256 5.169 ( 0.342 0.000 2.737) 2.758 5.171 ( 1.947 0.000 1.071) 2.222 5.211 ( 0.808 0.000 0.423) 0.912 5.239 ( 2.272 0.000 -2.476) 3.361 5.382 ( 0.240 0.000 6.953) 6.957 5.416 ( -2.440 0.000 5.294) 5.829 5.451 ( -2.174 0.000 0.501) 2.231 5.474 ( -8.749 0.000 0.826) 8.788 5.545 ( -1.316 0.000 -2.415) 2.751 5.562 ( 8.069 0.000 -5.823) 9.951 5.655 ( 1.511 0.000 -1.579) 2.186 5.674 ( 5.299 0.000 -3.534) 6.369 5.806 ( -2.907 0.000 2.619) 3.913 5.831 ( -1.042 0.000 -0.541) 1.174 5.842 ( -4.143 0.000 1.793) 4.514 5.848 ( 2.402 0.000 0.852) 2.549 5.935 ( 3.237 0.000 0.285) 3.249 5.938 ( -3.871 0.000 1.266) 4.073 5.970 ( 1.407 0.000 2.264) 2.665 6.013 ( 1.337 0.000 -1.313) 1.873 6.150 ( 1.210 0.000 1.386) 1.840 6.184 ( -1.169 0.000 -1.800) 2.147 6.198 ( -0.457 0.000 2.737) 2.775 6.227 ( -0.494 0.000 -0.284) 0.570 6.518 ( 3.075 0.000 -0.530) 3.120 6.536 ( 3.052 0.000 -1.810) 3.548 6.634 ( 8.218 0.000 0.955) 8.274 6.655 ( 7.287 0.000 -0.989) 7.353 6.852 ( 4.110 0.000 2.064) 4.600 6.854 ( 0.595 0.000 1.842) 1.936 6.980 ( 2.480 0.000 -1.275) 2.788 6.981 ( 4.819 0.000 -1.235) 4.975 7.156 ( -3.876 0.000 3.954) 5.537 7.164 ( -0.112 0.000 0.433) 0.447 7.226 ( -1.237 0.000 3.775) 3.973 7.244 ( -2.307 0.000 1.880) 2.976 7.332 ( -1.221 0.000 0.059) 1.223 7.357 ( -3.949 0.000 -3.557) 5.315 7.369 ( -2.678 0.000 0.779) 2.789 7.467 ( -5.051 0.000 -7.105) 8.717 7.719 ( 4.465 0.000 4.159) 6.102 7.730 ( 7.139 0.000 1.870) 7.380 7.775 ( 5.759 0.000 -2.894) 6.445 7.855 ( 5.987 0.000 -8.759) 10.609 8.132 ( -6.712 0.000 2.410) 7.131 8.189 ( -5.833 0.000 -3.368) 6.735 8.272 ( -4.935 0.000 1.268) 5.096 8.283 ( -2.715 0.000 -0.061) 2.716 10.468 ( -1.911 0.000 4.400) 4.797 10.497 ( -0.298 0.000 0.598) 0.668 10.544 ( -3.316 0.000 -1.244) 3.542 10.553 ( -3.343 0.000 -1.353) 3.606 10.691 ( 2.388 0.000 1.421) 2.779 10.718 ( 3.724 0.000 -1.387) 3.974 10.744 ( -2.083 0.000 1.650) 2.657 10.794 ( -1.363 0.000 0.855) 1.609 10.809 ( -0.179 0.000 -1.669) 1.678 10.840 ( -1.412 0.000 2.311) 2.708 10.891 ( 0.953 0.000 -3.324) 3.458 10.969 ( -0.160 0.000 -8.650) 8.652 11.015 ( 3.434 0.000 0.003) 3.434 11.017 ( 3.399 0.000 -0.797) 3.492 11.096 ( 1.254 0.000 5.883) 6.015 11.194 ( 2.573 0.000 -3.694) 4.502 11.368 ( -0.562 0.000 4.166) 4.204 11.422 ( 0.398 0.000 4.774) 4.790 11.425 ( -1.181 0.000 -4.055) 4.224 11.527 ( 0.532 0.000 -3.476) 3.516 11.575 ( -1.004 0.000 6.920) 6.992 11.661 ( -1.349 0.000 -1.828) 2.272 11.674 ( 5.339 0.000 1.928) 5.676 11.718 ( 0.895 0.000 6.304) 6.367 11.727 ( 3.593 0.000 -3.008) 4.686 11.849 ( -0.313 0.000 -5.349) 5.358 11.906 ( -0.697 0.000 3.105) 3.182 11.961 ( 7.415 0.000 3.472) 8.188 12.063 ( 2.229 0.000 -1.199) 2.531 12.072 ( -5.978 0.000 -6.810) 9.062 12.148 ( -1.313 0.000 11.214) 11.290 12.331 ( -1.696 0.000 -7.585) 7.772 12.555 ( 1.891 0.000 1.904) 2.684 12.595 ( -0.555 0.000 -2.515) 2.575 12.732 ( -1.048 0.000 4.518) 4.638 12.778 ( -2.372 0.000 1.616) 2.870 12.967 ( 3.439 0.000 2.023) 3.990 13.013 ( 0.635 0.000 -2.072) 2.167 13.021 ( 1.603 0.000 2.050) 2.602 13.109 ( -1.079 0.000 -5.585) 5.688 20.717 ( 5.678 0.000 0.727) 5.725 20.723 ( 4.899 0.000 0.118) 4.901 20.911 ( -0.452 0.000 2.857) 2.892 20.957 ( -0.567 0.000 -2.020) 2.098 21.059 ( -2.711 0.000 5.854) 6.451 21.177 ( -3.221 0.000 -5.218) 6.133 21.314 ( -0.913 0.000 1.335) 1.618 21.344 ( -0.160 0.000 -2.486) 2.491 21.527 ( 1.421 0.000 4.585) 4.801 21.595 ( -5.101 0.000 -1.757) 5.396 21.605 ( -2.345 0.000 -0.425) 2.384 21.627 ( -2.625 0.000 -1.348) 2.951 21.736 ( 1.806 0.000 -1.920) 2.636 21.747 ( -0.374 0.000 -1.768) 1.807 21.936 ( -0.143 0.000 4.313) 4.316 21.963 ( -4.792 0.000 3.024) 5.667 22.253 ( 8.669 0.000 11.211) 14.172 22.540 ( 4.775 0.000 -16.703) 17.372 22.884 ( -0.043 0.000 1.588) 1.589 22.912 ( -5.186 0.000 -0.759) 5.241 23.393 ( -3.970 0.000 0.200) 3.975 23.412 ( -1.640 0.000 -2.342) 2.859 23.535 ( -1.727 0.000 8.691) 8.861 23.710 ( -3.658 0.000 -8.627) 9.371 25.619 ( 0.223 0.000 0.457) 0.508 25.623 ( 0.057 0.000 0.105) 0.119 25.678 ( -0.743 0.000 0.602) 0.957 25.691 ( -1.243 0.000 -0.706) 1.430 25.741 ( 0.946 0.000 1.651) 1.903 25.769 ( 1.475 0.000 -1.290) 1.960 25.820 ( -2.285 0.000 2.802) 3.616 25.858 ( -1.581 0.000 -1.060) 1.904 ======================= Grid point 52 (21/27) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-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 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 6.10e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( 18.461 0.000 13.580) 22.918 1.535 ( 14.835 0.000 -15.805) 21.677 1.622 ( 15.324 0.000 14.667) 21.212 1.624 ( -17.113 0.000 8.622) 19.162 1.764 ( 6.085 0.000 11.106) 12.663 1.805 ( -8.486 0.000 -7.346) 11.224 1.839 ( 3.164 0.000 -3.791) 4.938 1.869 ( -6.454 0.000 -0.245) 6.459 1.908 ( 1.793 0.000 0.372) 1.832 1.928 ( 1.294 0.000 -0.362) 1.344 1.986 ( -1.783 0.000 -3.192) 3.656 1.990 ( -7.173 0.000 -2.404) 7.565 2.162 ( 2.841 0.000 1.706) 3.314 2.198 ( 2.109 0.000 -1.227) 2.440 2.250 ( 2.376 0.000 -7.878) 8.229 2.299 ( -2.654 0.000 -1.563) 3.080 2.326 ( 0.040 0.000 -7.423) 7.423 2.330 ( -0.996 0.000 -2.262) 2.471 2.382 ( -0.591 0.000 3.927) 3.971 2.426 ( -5.992 0.000 -0.970) 6.070 2.753 ( 9.647 0.000 2.133) 9.880 2.786 ( 10.754 0.000 0.198) 10.756 2.878 ( 6.112 0.000 9.742) 11.501 2.952 ( -7.094 0.000 2.604) 7.557 2.957 ( -2.300 0.000 8.037) 8.359 2.981 ( -6.713 0.000 1.704) 6.926 3.065 ( 0.201 0.000 -0.237) 0.311 3.089 ( -0.426 0.000 -5.212) 5.230 3.179 ( 13.108 0.000 4.286) 13.791 3.245 ( 13.925 0.000 -0.477) 13.933 3.271 ( 4.472 0.000 4.332) 6.227 3.271 ( 3.380 0.000 5.766) 6.684 3.356 ( 0.661 0.000 -1.768) 1.887 3.369 ( -4.032 0.000 -1.820) 4.423 3.382 ( 4.390 0.000 -0.973) 4.496 3.426 ( -0.144 0.000 0.394) 0.419 3.485 ( -0.843 0.000 -3.209) 3.318 3.494 ( 2.359 0.000 -5.264) 5.768 3.568 ( -1.588 0.000 2.102) 2.634 3.634 ( -1.562 0.000 -4.015) 4.308 3.668 ( -4.026 0.000 2.217) 4.596 3.676 ( -0.137 0.000 1.753) 1.759 3.772 ( -6.347 0.000 1.714) 6.575 3.773 ( 4.901 0.000 6.519) 8.156 3.799 ( -4.472 0.000 0.126) 4.474 3.887 ( 4.608 0.000 -4.018) 6.114 3.905 ( -0.478 0.000 -0.613) 0.777 3.939 ( -6.356 0.000 1.555) 6.543 3.957 ( -3.472 0.000 0.481) 3.505 4.003 ( -6.621 0.000 -1.407) 6.769 4.025 ( -1.131 0.000 -4.425) 4.567 4.056 ( 5.617 0.000 0.195) 5.620 4.072 ( -2.485 0.000 -5.351) 5.900 4.159 ( 2.903 0.000 -5.507) 6.225 4.187 ( -3.390 0.000 -1.040) 3.546 4.203 ( 2.126 0.000 -2.013) 2.928 4.229 ( 5.813 0.000 -0.038) 5.813 4.259 ( 5.247 0.000 -2.670) 5.887 4.310 ( 1.803 0.000 2.569) 3.139 4.352 ( 3.985 0.000 -2.390) 4.647 4.383 ( -5.825 0.000 -0.639) 5.860 4.397 ( -4.745 0.000 -2.330) 5.286 4.438 ( -11.365 0.000 5.669) 12.700 4.536 ( -1.884 0.000 0.866) 2.073 4.539 ( -3.899 0.000 0.906) 4.003 4.563 ( -3.945 0.000 -1.182) 4.118 4.568 ( -3.623 0.000 -3.097) 4.766 4.616 ( -11.714 0.000 -10.847) 15.964 4.853 ( 6.419 0.000 0.391) 6.431 4.860 ( 4.738 0.000 2.750) 5.478 4.882 ( 2.721 0.000 -2.132) 3.457 4.909 ( 0.755 0.000 -1.978) 2.117 5.114 ( -5.607 0.000 2.384) 6.093 5.122 ( -5.508 0.000 1.068) 5.611 5.146 ( -2.599 0.000 -1.571) 3.037 5.184 ( -5.282 0.000 -3.082) 6.115 5.356 ( -0.845 0.000 3.060) 3.174 5.370 ( 2.468 0.000 3.029) 3.907 5.390 ( -3.361 0.000 4.635) 5.725 5.421 ( -2.039 0.000 3.202) 3.797 5.587 ( 4.111 0.000 2.446) 4.784 5.675 ( -3.023 0.000 3.072) 4.310 5.700 ( 4.993 0.000 -5.111) 7.145 5.737 ( 1.295 0.000 2.341) 2.675 5.775 ( -0.898 0.000 -1.446) 1.702 5.785 ( -1.982 0.000 1.783) 2.666 5.802 ( 0.297 0.000 -8.296) 8.302 5.810 ( -0.117 0.000 -2.684) 2.687 5.959 ( 3.798 0.000 3.135) 4.925 6.006 ( 3.590 0.000 -1.849) 4.038 6.048 ( 1.134 0.000 0.922) 1.462 6.067 ( -0.107 0.000 -0.992) 0.998 6.118 ( -1.486 0.000 2.759) 3.134 6.137 ( 0.145 0.000 0.541) 0.560 6.175 ( -1.650 0.000 1.770) 2.420 6.184 ( -3.491 0.000 1.243) 3.706 6.643 ( 6.528 0.000 -0.176) 6.531 6.650 ( 9.112 0.000 0.073) 9.112 6.782 ( -5.963 0.000 3.143) 6.740 6.827 ( 7.117 0.000 1.039) 7.193 6.846 ( -4.474 0.000 -1.562) 4.739 6.848 ( 10.373 0.000 0.835) 10.407 6.997 ( -4.823 0.000 5.342) 7.197 7.056 ( -5.035 0.000 0.252) 5.042 7.090 ( 3.899 0.000 3.419) 5.186 7.135 ( 1.493 0.000 1.606) 2.192 7.196 ( -4.121 0.000 -1.418) 4.358 7.206 ( -1.658 0.000 -6.499) 6.707 7.302 ( 0.670 0.000 -2.436) 2.527 7.304 ( -0.673 0.000 -2.654) 2.738 7.311 ( -1.627 0.000 -0.005) 1.627 7.360 ( -4.367 0.000 -4.305) 6.132 7.853 ( 7.012 0.000 4.821) 8.509 7.899 ( 8.053 0.000 -0.757) 8.088 7.920 ( 8.099 0.000 1.448) 8.227 7.992 ( -5.992 0.000 2.939) 6.674 8.008 ( 6.781 0.000 -6.149) 9.153 8.060 ( -5.217 0.000 -3.968) 6.554 8.119 ( -9.256 0.000 3.461) 9.882 8.180 ( -6.930 0.000 -2.978) 7.542 10.447 ( 0.183 0.000 3.537) 3.541 10.478 ( -2.623 0.000 1.438) 2.992 10.492 ( -0.104 0.000 -0.677) 0.684 10.502 ( -1.390 0.000 -1.005) 1.716 10.713 ( 1.020 0.000 3.735) 3.872 10.717 ( 0.594 0.000 1.993) 2.080 10.756 ( -2.635 0.000 4.141) 4.908 10.758 ( -2.069 0.000 1.728) 2.696 10.827 ( 1.930 0.000 0.271) 1.949 10.859 ( 4.277 0.000 -6.931) 8.145 10.876 ( -2.079 0.000 -1.292) 2.448 10.937 ( -2.792 0.000 -8.600) 9.041 11.081 ( 3.734 0.000 -0.909) 3.843 11.098 ( 4.198 0.000 -2.422) 4.847 11.130 ( 0.145 0.000 0.591) 0.609 11.183 ( -3.391 0.000 -4.695) 5.792 11.369 ( 1.524 0.000 5.001) 5.228 11.433 ( -2.711 0.000 9.220) 9.610 11.462 ( 4.601 0.000 -3.427) 5.737 11.567 ( -3.074 0.000 0.043) 3.075 11.595 ( 5.382 0.000 0.773) 5.437 11.619 ( 3.771 0.000 -5.685) 6.822 11.698 ( -2.580 0.000 5.098) 5.714 11.746 ( -6.347 0.000 -0.054) 6.347 11.815 ( 5.889 0.000 2.961) 6.591 11.844 ( 6.781 0.000 -0.364) 6.791 11.933 ( -5.907 0.000 -2.685) 6.488 11.959 ( -1.386 0.000 -3.964) 4.199 12.064 ( 1.291 0.000 6.722) 6.845 12.121 ( -1.931 0.000 6.130) 6.427 12.132 ( 7.379 0.000 -0.955) 7.440 12.263 ( -4.938 0.000 -6.765) 8.376 12.609 ( 2.695 0.000 1.416) 3.045 12.613 ( 3.594 0.000 1.755) 4.000 12.687 ( -3.118 0.000 4.417) 5.407 12.698 ( -4.910 0.000 3.549) 6.058 13.028 ( 0.778 0.000 -1.388) 1.591 13.038 ( 2.755 0.000 -2.074) 3.449 13.038 ( -0.019 0.000 0.122) 0.124 13.080 ( -1.601 0.000 -4.727) 4.991 20.836 ( 4.759 0.000 3.199) 5.734 20.845 ( 5.306 0.000 2.543) 5.884 20.895 ( -1.326 0.000 3.325) 3.580 20.925 ( -2.843 0.000 1.064) 3.036 21.067 ( 5.070 0.000 2.118) 5.495 21.161 ( 2.480 0.000 -5.974) 6.469 21.226 ( -7.781 0.000 0.036) 7.781 21.269 ( -6.295 0.000 -4.646) 7.824 21.529 ( 0.141 0.000 1.092) 1.101 21.557 ( 2.069 0.000 -1.391) 2.493 21.571 ( -2.915 0.000 1.678) 3.363 21.595 ( -0.458 0.000 -0.662) 0.805 21.751 ( 2.173 0.000 2.028) 2.972 21.799 ( 4.001 0.000 -2.623) 4.784 21.847 ( -6.021 0.000 4.490) 7.511 21.887 ( -3.992 0.000 0.223) 3.998 22.468 ( 11.839 0.000 8.701) 14.692 22.676 ( 7.780 0.000 -12.045) 14.339 22.722 ( -11.898 0.000 5.199) 12.984 22.828 ( -5.796 0.000 -5.553) 8.027 23.374 ( 2.477 0.000 3.285) 4.114 23.461 ( -4.789 0.000 6.627) 8.176 23.462 ( 5.673 0.000 -5.905) 8.189 23.598 ( -6.609 0.000 -7.115) 9.711 25.632 ( 0.900 0.000 0.393) 0.982 25.633 ( 1.129 0.000 0.306) 1.170 25.656 ( -1.252 0.000 0.578) 1.379 25.662 ( -1.515 0.000 -0.027) 1.516 25.761 ( 0.949 0.000 2.098) 2.303 25.782 ( -1.278 0.000 2.591) 2.889 25.798 ( 1.267 0.000 -1.598) 2.039 25.825 ( -1.425 0.000 -1.687) 2.208 ======================= Grid point 55 (22/27) ======================= q-point: ( 0.00 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-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 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 6.10e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 0.000 9.789 21.621) 23.734 1.184 ( 0.000 27.588 11.288) 29.808 1.396 ( 0.000 16.826 -10.303) 19.730 1.527 ( 0.000 5.351 -18.164) 18.936 1.633 ( 0.000 2.737 15.876) 16.110 1.674 ( 0.000 -9.095 9.714) 13.307 1.865 ( 0.000 0.575 -7.348) 7.371 1.866 ( 0.000 1.671 -6.070) 6.296 1.934 ( 0.000 0.587 5.000) 5.034 1.993 ( 0.000 -2.123 3.234) 3.869 2.022 ( 0.000 1.518 27.037) 27.080 2.042 ( 0.000 -0.500 -5.758) 5.780 2.085 ( 0.000 0.643 -4.569) 4.614 2.210 ( 0.000 3.493 9.002) 9.656 2.268 ( 0.000 -2.174 2.627) 3.409 2.330 ( 0.000 -0.201 -2.628) 2.636 2.338 ( 0.000 -3.045 4.424) 5.371 2.396 ( 0.000 -0.180 -5.552) 5.555 2.434 ( 0.000 1.546 -9.817) 9.938 2.524 ( 0.000 1.168 -5.174) 5.305 2.560 ( 0.000 -0.471 1.613) 1.681 2.607 ( 0.000 -4.790 1.688) 5.079 2.707 ( 0.000 -5.206 -8.490) 9.959 2.756 ( 0.000 -1.885 -15.616) 15.729 2.881 ( 0.000 -1.181 9.799) 9.870 3.004 ( 0.000 1.087 5.621) 5.725 3.040 ( 0.000 -0.927 -5.925) 5.997 3.084 ( 0.000 -0.896 7.138) 7.194 3.089 ( 0.000 -1.244 -2.749) 3.017 3.203 ( 0.000 -0.185 -1.632) 1.642 3.256 ( 0.000 0.315 8.723) 8.729 3.266 ( 0.000 3.303 8.564) 9.179 3.286 ( 0.000 -1.211 3.514) 3.717 3.317 ( 0.000 5.803 0.309) 5.811 3.320 ( 0.000 -4.755 0.169) 4.758 3.399 ( 0.000 1.266 -5.293) 5.443 3.434 ( 0.000 -1.195 -6.522) 6.631 3.486 ( 0.000 1.840 -9.865) 10.035 3.534 ( 0.000 0.252 0.394) 0.468 3.536 ( 0.000 -5.880 1.836) 6.160 3.568 ( 0.000 -1.026 4.250) 4.372 3.674 ( 0.000 -1.729 -4.554) 4.872 3.727 ( 0.000 -4.615 -0.920) 4.706 3.747 ( 0.000 -3.766 -2.109) 4.316 3.838 ( 0.000 4.331 0.253) 4.339 3.840 ( 0.000 -3.526 0.060) 3.526 3.861 ( 0.000 2.385 -0.188) 2.392 3.923 ( 0.000 -2.027 4.143) 4.612 3.942 ( 0.000 0.565 -3.878) 3.919 3.990 ( 0.000 -1.559 -2.623) 3.052 4.038 ( 0.000 0.270 0.304) 0.406 4.061 ( 0.000 -2.485 1.459) 2.881 4.070 ( 0.000 -3.563 2.284) 4.232 4.119 ( 0.000 2.181 -1.272) 2.525 4.160 ( 0.000 -2.257 -3.541) 4.199 4.229 ( 0.000 -7.320 -12.219) 14.244 4.339 ( 0.000 0.421 1.979) 2.023 4.353 ( 0.000 0.018 0.970) 0.970 4.375 ( 0.000 1.394 -0.307) 1.427 4.391 ( 0.000 -2.192 -2.606) 3.405 4.488 ( 0.000 0.786 4.536) 4.603 4.489 ( 0.000 -1.574 0.688) 1.718 4.525 ( 0.000 -1.913 -2.955) 3.520 4.554 ( 0.000 -0.032 -0.466) 0.467 4.711 ( 0.000 2.640 -0.610) 2.709 4.741 ( 0.000 2.691 -2.838) 3.911 4.794 ( 0.000 -3.916 0.471) 3.945 4.829 ( 0.000 -4.234 -2.261) 4.800 4.947 ( 0.000 0.903 1.868) 2.075 4.986 ( 0.000 3.551 3.063) 4.690 4.993 ( 0.000 1.652 -2.313) 2.842 5.014 ( 0.000 1.409 -0.168) 1.419 5.104 ( 0.000 -2.617 3.793) 4.609 5.166 ( 0.000 4.668 -2.218) 5.168 5.227 ( 0.000 -4.536 4.567) 6.437 5.228 ( 0.000 1.763 6.726) 6.953 5.293 ( 0.000 -2.035 -1.583) 2.578 5.374 ( 0.000 4.339 -8.069) 9.161 5.387 ( 0.000 -3.051 5.578) 6.358 5.473 ( 0.000 -1.528 -3.394) 3.722 5.645 ( 0.000 3.358 2.679) 4.296 5.666 ( 0.000 4.088 -0.147) 4.091 5.731 ( 0.000 6.472 0.427) 6.486 5.753 ( 0.000 -1.461 4.363) 4.601 5.780 ( 0.000 8.609 -4.227) 9.590 5.813 ( 0.000 -0.345 -1.572) 1.609 5.832 ( 0.000 -1.213 0.775) 1.439 5.851 ( 0.000 -2.083 -1.284) 2.447 5.903 ( 0.000 -0.696 1.696) 1.833 5.937 ( 0.000 -0.418 -1.432) 1.492 5.991 ( 0.000 -4.280 3.899) 5.790 6.062 ( 0.000 -3.770 -1.919) 4.230 6.134 ( 0.000 5.287 3.515) 6.349 6.203 ( 0.000 5.316 -3.420) 6.321 6.262 ( 0.000 3.405 5.278) 6.281 6.314 ( 0.000 2.455 -1.242) 2.752 6.493 ( 0.000 -0.050 2.812) 2.812 6.496 ( 0.000 -0.303 2.921) 2.937 6.582 ( 0.000 4.660 -5.620) 7.300 6.596 ( 0.000 4.054 -5.464) 6.804 6.807 ( 0.000 0.838 2.062) 2.226 6.848 ( 0.000 1.593 -1.586) 2.248 6.916 ( 0.000 -1.258 1.170) 1.718 6.947 ( 0.000 -1.320 -1.946) 2.351 7.136 ( 0.000 -2.344 2.270) 3.263 7.155 ( 0.000 0.354 0.201) 0.407 7.211 ( 0.000 -5.777 10.025) 11.571 7.284 ( 0.000 0.239 4.693) 4.699 7.332 ( 0.000 -1.806 2.034) 2.720 7.372 ( 0.000 -2.478 -3.067) 3.943 7.373 ( 0.000 -1.092 -2.953) 3.149 7.383 ( 0.000 -7.479 -5.197) 9.108 7.641 ( 0.000 -0.961 2.942) 3.095 7.687 ( 0.000 -1.170 0.633) 1.330 7.711 ( 0.000 1.838 -4.310) 4.686 7.779 ( 0.000 -0.816 -7.779) 7.822 8.244 ( 0.000 1.867 1.069) 2.152 8.269 ( 0.000 0.695 -1.517) 1.669 8.293 ( 0.000 -0.762 1.155) 1.384 8.313 ( 0.000 -0.565 -0.869) 1.036 10.458 ( 0.000 0.004 2.935) 2.935 10.526 ( 0.000 -1.209 -4.105) 4.279 10.577 ( 0.000 -3.977 2.219) 4.554 10.614 ( 0.000 4.419 1.773) 4.761 10.624 ( 0.000 -4.416 -2.155) 4.914 10.663 ( 0.000 2.455 -2.551) 3.540 10.772 ( 0.000 -2.049 2.605) 3.315 10.808 ( 0.000 -4.192 -1.028) 4.316 10.827 ( 0.000 4.356 2.400) 4.973 10.867 ( 0.000 1.491 -1.610) 2.194 10.900 ( 0.000 -0.998 1.302) 1.640 10.934 ( 0.000 3.787 0.998) 3.916 10.948 ( 0.000 0.430 -2.847) 2.879 11.031 ( 0.000 4.717 -7.185) 8.595 11.165 ( 0.000 3.980 5.728) 6.975 11.220 ( 0.000 2.158 -0.094) 2.160 11.397 ( 0.000 -4.249 9.211) 10.144 11.416 ( 0.000 -1.096 7.848) 7.924 11.440 ( 0.000 1.194 2.048) 2.370 11.542 ( 0.000 0.306 -3.987) 3.998 11.554 ( 0.000 2.780 -0.561) 2.836 11.618 ( 0.000 0.488 2.441) 2.489 11.660 ( 0.000 -0.676 -4.908) 4.954 11.662 ( 0.000 0.516 -2.312) 2.369 11.765 ( 0.000 -2.595 -6.114) 6.642 11.766 ( 0.000 0.580 -2.893) 2.951 11.804 ( 0.000 -4.082 7.951) 8.938 11.973 ( 0.000 -2.526 -7.893) 8.288 12.055 ( 0.000 4.267 5.759) 7.167 12.146 ( 0.000 -1.059 10.687) 10.740 12.186 ( 0.000 2.524 -7.359) 7.779 12.315 ( 0.000 -2.308 -6.767) 7.150 12.547 ( 0.000 1.694 3.902) 4.254 12.612 ( 0.000 0.976 -2.650) 2.823 12.696 ( 0.000 -3.248 3.288) 4.622 12.741 ( 0.000 -4.478 -0.695) 4.531 12.933 ( 0.000 0.479 4.604) 4.629 12.979 ( 0.000 -1.265 6.955) 7.069 13.017 ( 0.000 1.149 -3.860) 4.028 13.101 ( 0.000 -1.652 -5.518) 5.760 20.717 ( 0.000 4.479 -0.596) 4.519 20.726 ( 0.000 5.668 -1.635) 5.899 20.952 ( 0.000 -3.025 1.384) 3.326 20.957 ( 0.000 2.607 1.379) 2.949 21.070 ( 0.000 0.652 0.467) 0.802 21.119 ( 0.000 -7.000 -5.026) 8.618 21.255 ( 0.000 -6.018 3.968) 7.208 21.318 ( 0.000 -3.114 -2.131) 3.773 21.587 ( 0.000 2.463 0.354) 2.489 21.595 ( 0.000 6.464 9.124) 11.181 21.598 ( 0.000 2.713 -0.733) 2.811 21.778 ( 0.000 8.595 -9.208) 12.596 21.874 ( 0.000 -3.465 7.152) 7.948 21.884 ( 0.000 3.821 5.053) 6.335 21.915 ( 0.000 5.613 1.748) 5.879 21.984 ( 0.000 -5.198 -3.755) 6.413 22.214 ( 0.000 10.610 7.941) 13.252 22.478 ( 0.000 0.312 -16.377) 16.380 22.773 ( 0.000 -9.337 2.652) 9.706 22.836 ( 0.000 -9.698 -3.959) 10.475 23.427 ( 0.000 -1.861 2.048) 2.767 23.482 ( 0.000 1.566 -3.250) 3.607 23.489 ( 0.000 -3.639 9.761) 10.417 23.664 ( 0.000 -5.924 -7.870) 9.851 25.643 ( 0.000 1.866 0.578) 1.954 25.651 ( 0.000 2.144 -0.118) 2.147 25.705 ( 0.000 1.719 1.279) 2.142 25.715 ( 0.000 -1.190 1.082) 1.608 25.733 ( 0.000 2.239 -1.473) 2.680 25.735 ( 0.000 -1.152 -1.007) 1.530 25.809 ( 0.000 -2.670 3.257) 4.211 25.858 ( 0.000 -2.114 -1.845) 2.806 ======================= Grid point 56 (23/27) ======================= q-point: ( 0.20 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-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 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 6.10e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 8.145 20.744 13.230) 25.917 1.352 ( 13.523 9.532 17.700) 24.229 1.478 ( 7.620 15.476 -11.382) 20.667 1.640 ( 3.817 -1.734 13.110) 13.764 1.677 ( 11.151 3.629 -13.743) 18.066 1.767 ( 4.297 -2.511 7.479) 8.984 1.856 ( 1.526 -0.218 -9.218) 9.346 1.896 ( -2.341 0.098 2.071) 3.127 1.920 ( -0.963 1.630 0.051) 1.893 1.999 ( -0.589 -1.281 1.800) 2.286 2.015 ( 0.098 -2.754 0.397) 2.784 2.080 ( -1.432 3.157 -2.133) 4.070 2.147 ( 7.974 -0.227 11.056) 13.633 2.171 ( -1.152 2.955 0.940) 3.308 2.281 ( -2.345 3.662 -3.850) 5.808 2.290 ( -0.318 -3.378 4.484) 5.623 2.341 ( 2.302 4.275 2.555) 5.487 2.393 ( -0.722 -0.170 -4.148) 4.214 2.435 ( 0.739 1.135 -2.350) 2.712 2.516 ( -2.293 2.330 -1.490) 3.593 2.599 ( 3.064 -3.835 -0.275) 4.917 2.608 ( -0.729 -3.172 0.617) 3.313 2.694 ( 4.709 -2.464 -0.879) 5.387 2.799 ( 4.955 -6.733 -3.953) 9.247 2.916 ( 1.093 -1.797 6.253) 6.597 3.028 ( -2.076 -1.051 4.934) 5.455 3.058 ( 1.851 -0.933 -4.445) 4.904 3.088 ( -0.465 -1.028 -1.010) 1.514 3.105 ( -3.641 1.640 1.468) 4.254 3.127 ( 0.912 0.937 0.635) 1.453 3.229 ( 2.589 -0.237 0.348) 2.623 3.266 ( 0.920 3.898 1.031) 4.136 3.281 ( -0.916 -6.256 4.635) 7.840 3.330 ( -5.799 1.260 -0.769) 5.984 3.395 ( 2.254 1.732 -0.203) 2.850 3.432 ( 7.537 1.730 -0.264) 7.737 3.440 ( 1.319 -0.646 -4.820) 5.039 3.470 ( 2.688 0.222 -4.707) 5.425 3.526 ( 1.683 -4.341 2.320) 5.202 3.578 ( -1.095 -2.594 -0.214) 2.824 3.615 ( -1.026 -0.508 -3.424) 3.610 3.647 ( 6.486 -3.294 -0.965) 7.339 3.766 ( 0.254 -2.603 -0.790) 2.732 3.784 ( 4.399 -3.617 -5.011) 7.586 3.810 ( -1.593 0.110 1.132) 1.957 3.836 ( -2.677 0.539 -0.061) 2.732 3.873 ( 3.462 3.462 3.022) 5.753 3.941 ( 2.655 -0.257 0.110) 2.669 3.976 ( 1.186 0.305 1.548) 1.974 4.026 ( -0.236 -1.363 0.542) 1.485 4.042 ( 3.519 -2.469 -1.281) 4.486 4.069 ( -0.946 -2.447 2.591) 3.687 4.103 ( 0.489 -1.654 -2.666) 3.176 4.120 ( 1.940 0.635 -0.682) 2.152 4.164 ( 0.508 1.240 -4.981) 5.158 4.233 ( -2.619 -3.442 -8.146) 9.223 4.303 ( -5.042 1.559 1.244) 5.422 4.319 ( -2.733 1.984 -0.628) 3.435 4.359 ( -1.795 2.269 0.998) 3.061 4.374 ( -6.116 -2.921 1.312) 6.904 4.390 ( 0.574 -1.880 -1.860) 2.706 4.459 ( -7.292 -0.413 -4.101) 8.376 4.510 ( -0.716 -4.183 0.764) 4.312 4.530 ( -1.965 -3.276 -1.197) 4.003 4.593 ( -6.766 -1.418 2.010) 7.199 4.637 ( -5.378 0.648 1.630) 5.656 4.671 ( -5.639 -1.209 -2.679) 6.359 4.735 ( -3.757 -0.163 -4.611) 5.951 4.842 ( -11.126 0.290 3.952) 11.811 4.885 ( -7.356 2.249 1.888) 7.921 4.991 ( -2.393 6.008 -0.240) 6.471 5.035 ( -5.167 3.296 -2.859) 6.763 5.094 ( -2.227 -6.295 1.557) 6.856 5.112 ( 0.436 -4.330 0.365) 4.367 5.187 ( 0.001 -1.152 2.087) 2.384 5.237 ( 1.545 -3.067 -2.130) 4.041 5.352 ( -0.267 0.344 6.706) 6.720 5.387 ( -0.775 -0.921 5.057) 5.198 5.456 ( -5.660 -0.147 -2.883) 6.353 5.480 ( -3.420 0.449 -2.975) 4.554 5.568 ( -0.972 2.949 1.570) 3.479 5.597 ( 2.825 4.054 -2.199) 5.408 5.716 ( 1.576 1.661 0.670) 2.386 5.750 ( 1.154 0.079 -1.611) 1.983 5.805 ( 1.218 1.102 2.007) 2.593 5.856 ( 1.595 2.460 -0.570) 2.986 5.862 ( 3.161 6.280 -2.412) 7.432 5.867 ( 2.231 1.051 -0.814) 2.597 5.953 ( -2.630 0.419 3.069) 4.063 5.977 ( 5.092 0.401 2.016) 5.491 5.997 ( 0.635 -2.535 -0.746) 2.718 6.032 ( 1.249 1.701 -1.246) 2.451 6.152 ( 0.932 4.730 2.455) 5.410 6.184 ( -0.489 4.803 -0.310) 4.838 6.286 ( -0.663 3.234 4.509) 5.588 6.325 ( -0.024 4.464 0.488) 4.491 6.518 ( 4.446 -0.392 -0.507) 4.492 6.558 ( 0.125 3.083 -4.241) 5.245 6.597 ( 7.202 -2.498 1.552) 7.779 6.647 ( 4.212 0.616 -2.996) 5.206 6.840 ( 1.291 -0.093 2.072) 2.443 6.873 ( 1.573 0.472 -0.419) 1.695 6.968 ( 3.285 -1.560 -0.090) 3.637 6.979 ( 2.607 -1.460 -1.169) 3.208 7.123 ( -3.634 -2.949 4.440) 6.451 7.133 ( -2.307 -3.225 3.906) 5.566 7.171 ( 0.369 -2.700 0.035) 2.725 7.201 ( -4.494 -2.939 0.214) 5.374 7.326 ( -1.155 -0.451 0.204) 1.257 7.340 ( -2.561 -0.907 -2.792) 3.895 7.365 ( -1.246 -0.821 0.443) 1.557 7.408 ( -0.337 -3.430 -2.935) 4.527 7.707 ( 5.863 -0.566 3.535) 6.869 7.734 ( 5.342 -0.368 2.671) 5.984 7.784 ( 5.940 1.044 -4.177) 7.337 7.839 ( 5.477 -1.153 -7.577) 9.420 8.163 ( -6.487 2.397 0.984) 6.986 8.197 ( -5.865 0.966 -2.322) 6.381 8.259 ( -4.097 -1.337 0.551) 4.345 8.269 ( -4.230 -1.096 -0.211) 4.375 10.458 ( 0.130 0.896 2.356) 2.524 10.491 ( -1.442 0.086 -0.577) 1.555 10.587 ( -2.808 3.939 1.329) 5.016 10.614 ( -1.302 -0.931 -0.534) 1.688 10.628 ( 1.712 -2.021 0.903) 2.798 10.672 ( 2.257 -3.309 -2.107) 4.525 10.752 ( -2.335 -0.888 0.589) 2.567 10.760 ( -0.590 -2.515 2.019) 3.279 10.825 ( -1.563 2.450 0.394) 2.933 10.849 ( 0.617 1.301 -3.244) 3.549 10.921 ( -0.946 4.422 0.809) 4.594 10.983 ( 4.593 -2.835 0.267) 5.404 10.995 ( 3.390 -1.199 -1.640) 3.952 11.030 ( -1.145 3.543 -7.679) 8.534 11.152 ( -1.545 2.388 6.398) 7.002 11.236 ( 1.671 0.497 -1.500) 2.300 11.354 ( -0.053 -0.524 8.017) 8.035 11.448 ( 1.476 2.597 1.490) 3.338 11.466 ( 1.515 -0.609 3.986) 4.308 11.493 ( -3.729 3.478 -5.932) 7.823 11.605 ( 3.804 0.584 1.041) 3.987 11.641 ( -0.481 0.698 2.680) 2.811 11.672 ( 2.913 -0.544 0.076) 2.964 11.712 ( 2.939 -0.728 1.538) 3.396 11.737 ( 2.026 0.249 -2.318) 3.088 11.788 ( 1.395 -2.521 -5.467) 6.179 11.873 ( 2.079 -4.453 1.946) 5.286 11.958 ( -0.721 -2.914 -2.300) 3.781 12.061 ( 0.513 2.301 1.803) 2.968 12.128 ( -1.902 2.214 1.273) 3.185 12.152 ( -1.495 1.821 2.695) 3.580 12.299 ( -1.811 -2.620 -6.741) 7.456 12.569 ( 1.903 1.576 2.970) 3.863 12.612 ( 0.167 1.480 -1.356) 2.014 12.701 ( -0.079 -2.581 4.496) 5.185 12.739 ( -0.845 -3.336 2.006) 3.983 12.960 ( 2.481 -0.389 2.433) 3.497 12.993 ( 1.064 -1.858 3.958) 4.500 13.019 ( 0.138 0.738 -3.438) 3.519 13.091 ( -1.011 -1.563 -5.565) 5.868 20.767 ( 4.220 3.785 0.659) 5.706 20.779 ( 4.909 4.991 -0.494) 7.019 20.951 ( -0.515 2.760 1.554) 3.209 20.962 ( 0.894 -1.334 -0.092) 1.608 21.038 ( -2.476 0.312 3.003) 3.905 21.118 ( -0.149 -3.807 -4.999) 6.286 21.248 ( -1.067 -6.790 1.704) 7.081 21.298 ( -2.114 -4.371 -2.698) 5.554 21.578 ( -0.341 3.996 1.188) 4.183 21.597 ( 0.456 4.678 -0.225) 4.706 21.623 ( 1.907 5.120 6.595) 8.565 21.755 ( -3.079 8.355 -3.159) 9.448 21.802 ( -3.328 1.680 0.772) 3.807 21.826 ( -3.411 2.113 -0.947) 4.122 21.918 ( -0.928 -1.077 4.750) 4.958 21.966 ( -3.085 -1.044 -0.538) 3.301 22.300 ( 7.099 6.415 7.582) 12.208 22.526 ( 4.424 -0.019 -14.073) 14.752 22.780 ( -0.020 -9.364 2.068) 9.590 22.820 ( -2.386 -7.809 -1.633) 8.327 23.376 ( -2.679 -2.044 0.161) 3.373 23.406 ( -4.777 1.015 -0.717) 4.936 23.471 ( -2.972 -4.475 6.031) 8.077 23.619 ( -4.219 -6.750 -7.323) 10.816 25.647 ( 0.371 2.046 0.598) 2.164 25.653 ( 0.248 2.343 0.145) 2.360 25.688 ( -0.710 0.769 0.988) 1.440 25.707 ( -0.940 0.872 -0.725) 1.473 25.740 ( 1.297 0.324 1.298) 1.864 25.767 ( 1.494 -0.003 -1.235) 1.939 25.799 ( -0.855 -1.514 2.740) 3.245 25.843 ( -1.237 -1.474 -1.697) 2.566 ======================= Grid point 57 (24/27) ======================= q-point: ( 0.40 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-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 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 6.10e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( 11.654 14.581 10.910) 21.620 1.611 ( 8.066 1.233 14.215) 16.390 1.672 ( 7.108 7.797 -6.596) 12.443 1.713 ( -1.692 4.084 5.232) 6.850 1.796 ( 3.963 3.306 9.124) 10.483 1.808 ( -2.420 -0.610 2.326) 3.411 1.854 ( 4.459 0.693 -5.133) 6.834 1.893 ( -0.040 2.257 -4.642) 5.162 1.910 ( -3.076 3.758 -4.041) 6.317 1.932 ( -1.962 -2.512 -1.604) 3.568 1.997 ( -2.861 3.720 -3.546) 5.881 2.015 ( -4.435 3.708 -1.257) 5.916 2.171 ( 0.701 -2.058 3.879) 4.447 2.195 ( -2.026 -0.303 3.015) 3.645 2.281 ( 3.652 -2.588 -7.892) 9.073 2.303 ( 2.421 4.357 1.688) 5.262 2.346 ( -1.716 1.443 -6.017) 6.422 2.413 ( -3.333 4.065 0.217) 5.261 2.435 ( -1.794 4.512 -4.849) 6.862 2.456 ( -0.157 6.448 0.584) 6.476 2.677 ( 9.295 -5.454 5.131) 11.937 2.771 ( 11.418 -2.205 -2.985) 12.006 2.840 ( 5.889 -2.840 6.033) 8.896 2.862 ( -4.322 -7.117 5.782) 10.137 2.934 ( -3.561 -3.315 5.040) 7.005 2.986 ( -6.916 0.465 1.730) 7.144 3.021 ( 8.415 -4.127 0.318) 9.379 3.047 ( -0.358 -1.531 0.719) 1.729 3.083 ( 1.516 -4.601 -2.532) 5.466 3.178 ( -3.258 -6.390 -0.586) 7.196 3.208 ( -1.729 -6.457 1.442) 6.838 3.280 ( 0.658 -1.762 -0.829) 2.055 3.327 ( 8.152 3.018 3.300) 9.298 3.374 ( 5.105 1.341 -4.289) 6.801 3.404 ( -2.148 -2.922 0.135) 3.629 3.434 ( 2.736 2.359 1.422) 3.883 3.474 ( -1.410 -0.392 -1.102) 1.831 3.524 ( 2.797 1.901 -2.650) 4.296 3.593 ( -2.222 3.137 1.931) 4.302 3.628 ( -0.054 2.627 -0.726) 2.726 3.667 ( 4.360 -2.196 3.580) 6.054 3.725 ( 1.149 -0.341 -2.082) 2.403 3.769 ( 1.113 2.177 0.038) 2.445 3.776 ( -1.592 -0.486 -1.665) 2.354 3.819 ( 5.961 -0.030 -0.234) 5.965 3.874 ( 0.469 -0.674 -4.906) 4.974 3.916 ( -3.962 1.794 1.520) 4.607 3.963 ( -0.487 3.250 -0.500) 3.324 3.987 ( -1.676 -0.399 -0.072) 1.724 3.996 ( -7.317 2.547 0.674) 7.777 4.035 ( 2.070 1.767 5.192) 5.862 4.069 ( 0.699 0.030 -3.395) 3.467 4.088 ( 1.375 0.153 -3.985) 4.218 4.147 ( 1.201 -0.148 -1.861) 2.220 4.172 ( 2.838 -3.357 0.170) 4.400 4.183 ( 0.323 -1.859 -0.199) 1.898 4.224 ( -0.743 -1.231 -0.548) 1.539 4.260 ( -0.969 -1.624 -2.346) 3.013 4.296 ( -0.866 -2.473 0.420) 2.654 4.334 ( -1.874 -3.890 -1.776) 4.669 4.368 ( -0.470 0.521 -0.438) 0.827 4.393 ( 0.254 2.206 -2.748) 3.533 4.470 ( -5.900 1.557 4.696) 7.700 4.479 ( -2.413 -3.374 -0.266) 4.157 4.483 ( -3.636 -2.913 -0.169) 4.662 4.515 ( -6.501 -0.200 2.670) 7.031 4.579 ( -3.806 -0.065 -4.749) 6.086 4.597 ( -6.339 -1.952 -3.690) 7.590 4.747 ( -0.475 -2.780 -0.380) 2.846 4.800 ( 4.843 -5.093 -5.870) 9.157 4.849 ( -7.672 -5.365 -0.341) 9.368 4.932 ( -5.119 -0.582 -5.248) 7.354 5.099 ( 2.272 0.610 1.020) 2.564 5.117 ( 1.391 -0.798 -0.705) 1.752 5.175 ( -2.312 2.052 0.876) 3.213 5.194 ( -5.702 2.880 -0.731) 6.429 5.290 ( -2.860 -2.734 2.014) 4.440 5.313 ( 0.320 -3.845 1.336) 4.083 5.344 ( -4.166 -3.105 1.634) 5.447 5.387 ( -3.846 -3.324 -1.228) 5.229 5.638 ( 5.802 4.517 5.540) 9.206 5.721 ( 3.588 3.582 0.027) 5.070 5.745 ( 1.036 3.394 1.955) 4.051 5.800 ( 0.309 -0.610 -0.599) 0.909 5.831 ( 1.231 3.853 1.304) 4.250 5.843 ( -2.274 5.311 2.008) 6.116 5.872 ( 0.921 2.939 -2.605) 4.034 5.911 ( -1.554 3.545 -3.212) 5.030 5.978 ( 5.179 -0.151 1.549) 5.408 5.994 ( 3.724 3.015 -0.166) 4.795 6.054 ( 0.250 0.527 2.772) 2.833 6.085 ( -1.549 2.095 0.094) 2.607 6.163 ( 1.057 6.373 1.867) 6.725 6.189 ( 2.811 4.842 -0.382) 5.612 6.227 ( -3.531 3.857 3.175) 6.118 6.280 ( -4.276 6.260 -0.891) 7.633 6.629 ( 6.332 -1.277 0.253) 6.465 6.647 ( 7.343 -0.563 -0.762) 7.404 6.750 ( 0.083 -3.889 1.328) 4.111 6.769 ( 7.170 -5.550 0.358) 9.074 6.819 ( 3.269 -0.849 0.030) 3.378 6.833 ( -5.943 -0.382 -1.392) 6.116 6.945 ( -5.925 -4.793 2.318) 7.966 6.974 ( -6.402 -6.031 0.707) 8.824 7.092 ( 4.617 0.561 1.781) 4.980 7.135 ( 2.193 0.360 0.572) 2.295 7.159 ( -0.374 -1.467 -2.480) 2.905 7.192 ( -1.282 -1.398 -3.298) 3.804 7.287 ( 0.601 -0.062 0.517) 0.795 7.311 ( -0.245 0.410 -1.848) 1.909 7.330 ( -1.821 -0.099 0.383) 1.863 7.361 ( -3.630 -0.589 -2.087) 4.228 7.855 ( 7.811 0.253 3.924) 8.745 7.879 ( 7.595 -0.721 0.978) 7.691 7.931 ( 7.034 0.299 -1.301) 7.160 7.974 ( 5.112 -1.521 -4.303) 6.853 8.026 ( -4.960 1.815 0.414) 5.298 8.058 ( -5.877 0.390 -1.696) 6.129 8.120 ( -8.216 -0.268 0.525) 8.237 8.154 ( -6.873 -2.173 -2.523) 7.637 10.468 ( 1.077 1.665 2.232) 2.986 10.493 ( 0.863 3.270 1.233) 3.600 10.522 ( -2.190 1.905 0.334) 2.922 10.556 ( -3.001 3.018 -1.674) 4.573 10.673 ( 1.152 -3.449 3.778) 5.243 10.682 ( -0.099 -3.148 4.072) 5.148 10.735 ( -0.196 -3.572 1.850) 4.027 10.769 ( -0.607 -3.587 -1.221) 3.837 10.805 ( 1.283 4.309 1.978) 4.912 10.859 ( -1.782 1.540 -1.196) 2.641 10.899 ( 1.993 4.644 -6.862) 8.522 10.971 ( -3.779 3.115 -9.314) 10.523 11.064 ( 3.361 -3.090 2.325) 5.124 11.103 ( 3.813 -4.989 1.041) 6.365 11.127 ( 1.167 0.845 1.449) 2.044 11.231 ( -3.584 -2.706 -4.513) 6.367 11.385 ( 2.253 2.730 5.548) 6.581 11.423 ( -1.757 6.641 1.776) 7.096 11.484 ( 0.621 2.267 -1.593) 2.839 11.494 ( 0.598 -1.274 -3.340) 3.624 11.638 ( 2.109 2.818 5.790) 6.776 11.672 ( 0.926 0.227 2.065) 2.274 11.722 ( 0.600 1.700 0.288) 1.826 11.764 ( -1.224 0.680 -4.594) 4.803 11.784 ( 4.902 -2.677 3.376) 6.526 11.832 ( 3.899 -0.869 -1.638) 4.318 11.882 ( -0.949 -3.556 -0.228) 3.687 11.909 ( -4.779 -6.071 0.304) 7.732 12.099 ( 0.176 3.347 0.957) 3.486 12.114 ( 2.497 0.165 1.052) 2.715 12.136 ( 1.233 -0.071 2.502) 2.790 12.234 ( -4.485 -2.321 -5.491) 7.460 12.621 ( 3.036 1.284 3.037) 4.482 12.635 ( 2.135 1.515 1.926) 3.250 12.680 ( -1.855 -0.663 4.491) 4.904 12.693 ( -3.279 -0.524 3.807) 5.052 13.012 ( 0.658 -1.690 0.125) 1.818 13.014 ( 1.649 -1.208 -1.577) 2.582 13.023 ( 0.777 -0.785 -2.353) 2.600 13.061 ( -1.772 -1.580 -4.851) 5.400 20.865 ( 4.379 2.628 3.716) 6.316 20.888 ( 4.331 2.925 2.470) 5.780 20.932 ( -1.763 2.956 2.892) 4.495 20.949 ( -2.479 1.923 1.718) 3.577 21.055 ( 5.531 -0.792 0.408) 5.603 21.129 ( 1.908 -1.973 -5.434) 6.088 21.190 ( -4.873 -3.595 -1.537) 6.247 21.216 ( -5.377 -4.132 -3.963) 7.854 21.589 ( 1.717 5.367 2.096) 6.012 21.623 ( 1.850 5.105 -1.043) 5.529 21.644 ( -1.482 5.528 3.121) 6.519 21.684 ( -2.409 5.814 -0.691) 6.331 21.763 ( 1.053 0.678 2.054) 2.406 21.809 ( 0.753 1.471 -0.795) 1.834 21.861 ( -4.115 0.318 0.908) 4.226 21.882 ( -3.503 -0.547 0.078) 3.546 22.477 ( 9.601 1.600 7.463) 12.265 22.640 ( 4.452 -2.369 -6.615) 8.318 22.686 ( -6.954 -3.248 2.373) 8.033 22.763 ( -3.724 -6.142 -3.229) 7.875 23.342 ( -0.333 -1.606 0.567) 1.736 23.387 ( -0.768 -5.131 0.956) 5.275 23.393 ( 0.680 -5.080 -1.459) 5.329 23.505 ( -6.206 -7.028 -6.832) 11.601 25.659 ( 0.695 2.088 0.932) 2.390 25.665 ( 0.784 2.188 0.577) 2.395 25.676 ( -0.495 1.603 0.785) 1.852 25.689 ( -0.982 1.692 -0.175) 1.964 25.763 ( 0.886 0.284 1.539) 1.798 25.780 ( -0.830 -0.211 1.962) 2.141 25.794 ( 1.091 -0.421 -1.415) 1.836 25.817 ( -1.201 -0.799 -1.660) 2.199 ======================= Grid point 60 (25/27) ======================= q-point: ( 0.00 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-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 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 6.10e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 0.000 -12.112 13.864) 18.410 1.388 ( 0.000 12.112 13.864) 18.410 1.636 ( 0.000 -6.126 18.323) 19.320 1.636 ( 0.000 6.126 18.323) 19.320 1.639 ( 0.000 -0.787 -11.182) 11.210 1.639 ( 0.000 0.787 -11.182) 11.210 1.874 ( 0.000 -2.902 -5.114) 5.880 1.874 ( 0.000 2.902 -5.114) 5.880 1.956 ( 0.000 -1.873 0.853) 2.058 1.956 ( 0.000 1.873 0.853) 2.058 2.008 ( 0.000 -4.936 -5.211) 7.178 2.008 ( 0.000 4.936 -5.211) 7.178 2.174 ( 0.000 -7.140 9.062) 11.537 2.174 ( 0.000 7.140 9.062) 11.537 2.265 ( 0.000 -2.285 3.132) 3.877 2.265 ( 0.000 2.285 3.132) 3.877 2.376 ( 0.000 -6.008 4.433) 7.467 2.376 ( 0.000 6.009 4.433) 7.467 2.502 ( 0.000 -3.232 -6.702) 7.440 2.502 ( 0.000 3.232 -6.702) 7.440 2.560 ( 0.000 -0.249 -1.292) 1.316 2.560 ( 0.000 0.249 -1.292) 1.316 2.654 ( 0.000 -4.114 -10.517) 11.293 2.654 ( 0.000 4.114 -10.517) 11.293 2.952 ( 0.000 -5.595 6.414) 8.511 2.952 ( 0.000 5.595 6.414) 8.511 3.068 ( 0.000 -1.816 -2.090) 2.768 3.068 ( 0.000 1.816 -2.090) 2.768 3.099 ( 0.000 -4.427 3.859) 5.873 3.099 ( 0.000 4.427 3.859) 5.873 3.222 ( 0.000 -4.002 -3.513) 5.325 3.222 ( 0.000 4.002 -3.513) 5.325 3.267 ( 0.000 -0.961 7.575) 7.635 3.267 ( 0.000 0.961 7.575) 7.635 3.432 ( 0.000 -0.410 -6.378) 6.391 3.432 ( 0.000 0.410 -6.378) 6.391 3.453 ( 0.000 -4.775 5.556) 7.326 3.453 ( 0.000 4.775 5.556) 7.326 3.577 ( 0.000 -2.920 -5.242) 6.000 3.577 ( 0.000 2.920 -5.242) 6.000 3.609 ( 0.000 -3.915 -2.310) 4.546 3.609 ( 0.000 3.915 -2.310) 4.546 3.632 ( 0.000 -3.268 -1.926) 3.793 3.632 ( 0.000 3.268 -1.926) 3.793 3.842 ( 0.000 -0.127 1.298) 1.305 3.842 ( 0.000 0.127 1.298) 1.305 3.909 ( 0.000 -1.367 -4.376) 4.584 3.909 ( 0.000 1.367 -4.376) 4.584 3.983 ( 0.000 -3.477 2.550) 4.312 3.983 ( 0.000 3.477 2.550) 4.312 4.022 ( 0.000 -4.261 2.198) 4.795 4.022 ( 0.000 4.261 2.198) 4.795 4.063 ( 0.000 -2.387 -3.675) 4.382 4.063 ( 0.000 2.387 -3.675) 4.382 4.141 ( 0.000 -0.302 -7.405) 7.411 4.141 ( 0.000 0.302 -7.405) 7.411 4.336 ( 0.000 -0.364 0.286) 0.463 4.336 ( 0.000 0.364 0.286) 0.463 4.373 ( 0.000 -0.281 -3.207) 3.219 4.373 ( 0.000 0.281 -3.207) 3.219 4.507 ( 0.000 -1.764 4.939) 5.244 4.507 ( 0.000 1.764 4.939) 5.244 4.543 ( 0.000 -0.755 1.320) 1.521 4.543 ( 0.000 0.755 1.320) 1.521 4.746 ( 0.000 -0.503 -1.819) 1.888 4.746 ( 0.000 0.503 -1.819) 1.888 4.765 ( 0.000 -1.231 -3.533) 3.741 4.765 ( 0.000 1.231 -3.533) 3.741 4.985 ( 0.000 -2.564 2.003) 3.254 4.985 ( 0.000 2.564 2.003) 3.254 5.019 ( 0.000 -0.958 -1.303) 1.617 5.019 ( 0.000 0.958 -1.303) 1.617 5.119 ( 0.000 -4.674 6.398) 7.923 5.119 ( 0.000 4.674 6.398) 7.923 5.228 ( 0.000 -3.233 -3.887) 5.056 5.228 ( 0.000 3.233 -3.887) 5.056 5.322 ( 0.000 -3.754 7.502) 8.389 5.322 ( 0.000 3.754 7.502) 8.389 5.445 ( 0.000 -1.727 -5.363) 5.634 5.445 ( 0.000 1.727 -5.363) 5.634 5.710 ( 0.000 -2.625 4.420) 5.140 5.710 ( 0.000 2.625 4.420) 5.140 5.762 ( 0.000 -4.075 -1.362) 4.296 5.762 ( 0.000 4.075 -1.362) 4.296 5.836 ( 0.000 -0.767 1.499) 1.684 5.836 ( 0.000 0.767 1.499) 1.684 5.852 ( 0.000 -0.426 -0.599) 0.735 5.852 ( 0.000 0.426 -0.599) 0.735 5.906 ( 0.000 -1.122 0.234) 1.146 5.906 ( 0.000 1.122 0.234) 1.146 5.965 ( 0.000 -5.453 -4.395) 7.004 5.965 ( 0.000 5.453 -4.395) 7.004 6.262 ( 0.000 -3.752 3.836) 5.366 6.262 ( 0.000 3.752 3.836) 5.366 6.283 ( 0.000 -3.147 -0.135) 3.150 6.283 ( 0.000 3.147 -0.135) 3.150 6.506 ( 0.000 -0.357 6.246) 6.256 6.506 ( 0.000 0.357 6.246) 6.256 6.684 ( 0.000 -0.727 -9.353) 9.381 6.684 ( 0.000 0.727 -9.353) 9.381 6.853 ( 0.000 -3.716 1.045) 3.860 6.853 ( 0.000 3.716 1.045) 3.860 6.877 ( 0.000 -3.146 -1.659) 3.557 6.877 ( 0.000 3.146 -1.659) 3.557 7.117 ( 0.000 -1.701 6.488) 6.707 7.117 ( 0.000 1.701 6.488) 6.707 7.199 ( 0.000 -4.657 -1.730) 4.968 7.199 ( 0.000 4.657 -1.730) 4.968 7.311 ( 0.000 -1.794 2.708) 3.249 7.311 ( 0.000 1.794 2.708) 3.249 7.356 ( 0.000 -0.034 -1.688) 1.688 7.356 ( 0.000 0.034 -1.688) 1.688 7.650 ( 0.000 -1.642 3.278) 3.666 7.650 ( 0.000 1.642 3.278) 3.666 7.753 ( 0.000 -1.676 -6.991) 7.189 7.753 ( 0.000 1.676 -6.991) 7.189 8.274 ( 0.000 -0.965 0.702) 1.194 8.274 ( 0.000 0.965 0.702) 1.194 8.294 ( 0.000 -1.208 -1.387) 1.840 8.294 ( 0.000 1.208 -1.387) 1.840 10.500 ( 0.000 -3.287 0.987) 3.432 10.500 ( 0.000 3.287 0.987) 3.432 10.530 ( 0.000 -2.334 -1.764) 2.925 10.530 ( 0.000 2.334 -1.764) 2.925 10.712 ( 0.000 -4.149 -0.117) 4.151 10.712 ( 0.000 4.149 -0.117) 4.151 10.718 ( 0.000 -2.932 -0.248) 2.942 10.718 ( 0.000 2.932 -0.248) 2.942 10.881 ( 0.000 -1.077 0.887) 1.395 10.881 ( 0.000 1.077 0.887) 1.395 10.923 ( 0.000 -2.686 -2.128) 3.427 10.923 ( 0.000 2.686 -2.128) 3.427 11.095 ( 0.000 -9.849 4.506) 10.831 11.095 ( 0.000 9.849 4.506) 10.831 11.157 ( 0.000 -4.943 -0.942) 5.032 11.157 ( 0.000 4.943 -0.942) 5.032 11.378 ( 0.000 -1.939 8.039) 8.270 11.378 ( 0.000 1.939 8.039) 8.270 11.521 ( 0.000 -3.437 -1.406) 3.713 11.521 ( 0.000 3.437 -1.406) 3.713 11.594 ( 0.000 -1.958 3.930) 4.390 11.594 ( 0.000 1.958 3.930) 4.390 11.678 ( 0.000 -0.104 -3.741) 3.743 11.678 ( 0.000 0.104 -3.741) 3.743 11.739 ( 0.000 -0.202 -0.922) 0.944 11.739 ( 0.000 0.202 -0.922) 0.944 11.848 ( 0.000 -7.644 -8.562) 11.478 11.848 ( 0.000 7.644 -8.562) 11.478 12.123 ( 0.000 -1.643 7.037) 7.227 12.123 ( 0.000 1.643 7.037) 7.227 12.253 ( 0.000 -3.236 -5.708) 6.562 12.253 ( 0.000 3.236 -5.708) 6.562 12.616 ( 0.000 -4.105 3.425) 5.346 12.616 ( 0.000 4.105 3.425) 5.346 12.650 ( 0.000 -2.852 0.072) 2.853 12.650 ( 0.000 2.852 0.072) 2.853 12.950 ( 0.000 -1.164 5.868) 5.982 12.950 ( 0.000 1.164 5.868) 5.982 13.056 ( 0.000 -2.216 -4.863) 5.344 13.056 ( 0.000 2.216 -4.863) 5.344 20.836 ( 0.000 -6.086 0.819) 6.141 20.836 ( 0.000 6.086 0.819) 6.141 20.879 ( 0.000 -7.746 -3.661) 8.567 20.879 ( 0.000 7.746 -3.661) 8.567 21.119 ( 0.000 -5.554 3.248) 6.434 21.119 ( 0.000 5.554 3.248) 6.434 21.176 ( 0.000 -7.297 -2.339) 7.663 21.176 ( 0.000 7.297 -2.339) 7.663 21.692 ( 0.000 -1.776 6.409) 6.651 21.692 ( 0.000 1.776 6.409) 6.651 21.743 ( 0.000 -7.066 0.853) 7.118 21.743 ( 0.000 7.066 0.853) 7.118 21.862 ( 0.000 -1.194 4.384) 4.544 21.862 ( 0.000 1.194 4.384) 4.544 21.954 ( 0.000 -3.944 -4.446) 5.944 21.954 ( 0.000 3.944 -4.446) 5.944 22.508 ( 0.000 -13.823 0.990) 13.858 22.508 ( 0.000 13.823 0.990) 13.858 22.593 ( 0.000 -10.536 -7.865) 13.148 22.593 ( 0.000 10.536 -7.865) 13.148 23.421 ( 0.000 -1.749 6.776) 6.998 23.421 ( 0.000 1.749 6.776) 6.998 23.545 ( 0.000 -4.353 -5.625) 7.113 23.545 ( 0.000 4.353 -5.625) 7.113 25.683 ( 0.000 -1.676 0.845) 1.877 25.683 ( 0.000 1.676 0.845) 1.877 25.699 ( 0.000 -2.041 -0.812) 2.196 25.699 ( 0.000 2.041 -0.812) 2.196 25.753 ( 0.000 -2.494 2.465) 3.507 25.753 ( 0.000 2.494 2.465) 3.507 25.797 ( 0.000 -3.229 -1.834) 3.714 25.797 ( 0.000 3.229 -1.834) 3.714 ======================= Grid point 62 (26/27) ======================= q-point: ( 0.20 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-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 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 6.10e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 7.883 -8.829 14.476) 18.699 1.495 ( 7.883 8.829 14.476) 18.699 1.674 ( 3.456 -10.308 11.700) 15.972 1.674 ( 3.456 10.308 11.700) 15.972 1.734 ( 7.288 -2.712 -8.227) 11.320 1.734 ( 7.288 2.712 -8.227) 11.320 1.861 ( -0.308 -2.861 -5.075) 5.834 1.861 ( -0.308 2.861 -5.075) 5.834 1.976 ( 1.545 -4.581 0.973) 4.932 1.976 ( 1.545 4.581 0.973) 4.932 2.037 ( 1.473 -5.126 -4.398) 6.913 2.037 ( 1.473 5.126 -4.398) 6.913 2.157 ( -0.734 -5.419 7.312) 9.131 2.157 ( -0.734 5.419 7.312) 9.131 2.274 ( 0.273 -5.567 -0.154) 5.576 2.274 ( 0.273 5.567 -0.154) 5.576 2.420 ( 2.222 -4.914 1.358) 5.562 2.420 ( 2.222 4.914 1.358) 5.562 2.524 ( 2.726 -4.089 -5.458) 7.344 2.524 ( 2.726 4.089 -5.458) 7.344 2.570 ( 0.731 -3.285 3.772) 5.056 2.570 ( 0.731 3.285 3.772) 5.056 2.653 ( 3.589 -3.627 -4.504) 6.807 2.653 ( 3.589 3.627 -4.504) 6.807 2.956 ( -2.344 -4.642 4.933) 7.167 2.956 ( -2.344 4.642 4.933) 7.167 3.028 ( -1.112 -1.206 -3.113) 3.519 3.028 ( -1.112 1.206 -3.113) 3.519 3.138 ( -2.563 -2.079 6.109) 6.944 3.138 ( -2.563 2.079 6.109) 6.944 3.243 ( 5.000 -4.983 0.273) 7.064 3.243 ( 5.000 4.983 0.273) 7.064 3.306 ( 1.137 -3.622 1.753) 4.181 3.306 ( 1.137 3.622 1.753) 4.181 3.394 ( -2.743 -3.822 -3.116) 5.643 3.394 ( -2.743 3.822 -3.116) 5.643 3.464 ( 1.727 -1.203 -1.094) 2.372 3.464 ( 1.727 1.203 -1.094) 2.372 3.527 ( 3.457 -2.718 -5.137) 6.762 3.527 ( 3.457 2.718 -5.137) 6.762 3.631 ( 0.695 -1.188 1.316) 1.904 3.631 ( 0.695 1.188 1.316) 1.904 3.697 ( 3.711 -3.869 -3.724) 6.527 3.697 ( 3.711 3.869 -3.724) 6.527 3.885 ( 0.166 -2.738 0.248) 2.754 3.885 ( 0.166 2.738 0.248) 2.754 3.898 ( 0.956 -5.146 -0.335) 5.245 3.898 ( 0.956 5.146 -0.335) 5.245 3.979 ( 0.989 -1.774 1.384) 2.458 3.979 ( 0.989 1.774 1.384) 2.458 4.029 ( 1.272 -2.665 -2.738) 4.027 4.029 ( 1.272 2.665 -2.738) 4.027 4.110 ( 3.054 -1.544 0.408) 3.446 4.110 ( 3.054 1.544 0.408) 3.446 4.184 ( 2.024 -1.283 -5.691) 6.175 4.184 ( 2.024 1.283 -5.691) 6.175 4.301 ( -4.311 -1.986 0.859) 4.823 4.301 ( -4.311 1.986 0.859) 4.823 4.342 ( -3.282 -0.637 -2.489) 4.168 4.342 ( -3.282 0.637 -2.489) 4.168 4.451 ( -3.786 -2.590 1.182) 4.737 4.451 ( -3.786 2.590 1.182) 4.737 4.484 ( -5.509 -1.601 -1.614) 5.960 4.484 ( -5.509 1.601 -1.614) 5.960 4.609 ( -7.139 -1.912 3.629) 8.233 4.609 ( -7.139 1.912 3.629) 8.233 4.704 ( -3.776 -2.345 -5.535) 7.099 4.704 ( -3.776 2.345 -5.535) 7.099 4.891 ( -10.679 -3.526 6.973) 13.232 4.891 ( -10.679 3.526 6.973) 13.232 5.000 ( -2.992 -2.456 -2.677) 4.706 5.000 ( -2.992 2.456 -2.677) 4.706 5.103 ( 0.391 -0.134 1.368) 1.429 5.103 ( 0.391 0.134 1.368) 1.429 5.158 ( -2.602 -1.640 -3.630) 4.758 5.158 ( -2.602 1.640 -3.630) 4.758 5.375 ( -0.770 -0.863 6.419) 6.522 5.375 ( -0.770 0.863 6.419) 6.522 5.472 ( -4.588 -0.985 -3.305) 5.740 5.472 ( -4.588 0.985 -3.305) 5.740 5.648 ( 1.231 -3.636 3.198) 4.996 5.648 ( 1.231 3.636 3.198) 4.996 5.703 ( 0.787 -3.354 -2.422) 4.211 5.703 ( 0.787 3.354 -2.422) 4.211 5.887 ( 1.718 -4.094 1.380) 4.649 5.887 ( 1.718 4.094 1.380) 4.649 5.918 ( 2.754 -3.364 0.957) 4.452 5.918 ( 2.754 3.364 0.957) 4.452 5.937 ( 2.460 -3.313 0.807) 4.205 5.937 ( 2.460 3.313 0.807) 4.205 6.012 ( 4.067 -3.863 -4.189) 7.001 6.012 ( 4.067 3.863 -4.189) 7.001 6.276 ( 0.928 -4.574 5.069) 6.890 6.276 ( 0.928 4.574 5.069) 6.890 6.315 ( 2.351 -4.809 0.505) 5.376 6.315 ( 2.351 4.809 0.505) 5.376 6.538 ( 3.430 -2.539 3.226) 5.349 6.538 ( 3.430 2.539 3.226) 5.349 6.659 ( -2.006 -2.905 -6.822) 7.681 6.659 ( -2.006 2.905 -6.822) 7.681 6.876 ( 1.064 -3.424 1.236) 3.793 6.876 ( 1.064 3.424 1.236) 3.793 6.906 ( 1.167 -2.588 -2.065) 3.510 6.906 ( 1.167 2.588 -2.065) 3.510 7.083 ( -1.375 -0.708 5.009) 5.242 7.083 ( -1.375 0.708 5.009) 5.242 7.155 ( -2.194 -1.043 -2.052) 3.180 7.155 ( -2.194 1.043 -2.052) 3.180 7.330 ( -0.065 -1.092 1.489) 1.848 7.330 ( -0.065 1.092 1.489) 1.848 7.356 ( -0.122 -1.493 -0.921) 1.758 7.356 ( -0.122 1.493 -0.921) 1.758 7.713 ( 5.806 -1.085 3.569) 6.900 7.713 ( 5.806 1.085 3.569) 6.900 7.812 ( 5.309 -1.333 -6.388) 8.413 7.812 ( 5.309 1.333 -6.388) 8.413 8.216 ( -5.530 -2.097 0.464) 5.932 8.216 ( -5.530 2.097 0.464) 5.932 8.235 ( -5.049 -1.782 -1.458) 5.549 8.235 ( -5.049 1.782 -1.458) 5.549 10.516 ( 1.053 -3.595 1.321) 3.972 10.516 ( 1.053 3.595 1.321) 3.972 10.540 ( 1.179 -3.911 -0.610) 4.131 10.540 ( 1.179 3.911 -0.610) 4.131 10.675 ( -3.111 -3.857 0.960) 5.048 10.675 ( -3.111 3.857 0.960) 5.048 10.711 ( -0.472 -2.755 -2.010) 3.443 10.711 ( -0.472 2.755 -2.010) 3.443 10.895 ( 1.590 -3.246 1.590) 3.948 10.895 ( 1.590 3.246 1.590) 3.948 10.928 ( 0.639 -3.913 -1.102) 4.116 10.928 ( 0.639 3.913 -1.102) 4.116 11.076 ( -1.887 -7.430 2.786) 8.156 11.076 ( -1.887 7.430 2.786) 8.156 11.146 ( -1.323 -5.403 -2.918) 6.282 11.146 ( -1.323 5.403 -2.918) 6.282 11.417 ( 3.316 -3.573 6.401) 8.046 11.417 ( 3.316 3.573 6.401) 8.046 11.530 ( 1.113 -3.751 -2.091) 4.436 11.530 ( 1.113 3.751 -2.091) 4.436 11.626 ( 2.303 -2.594 5.547) 6.542 11.626 ( 2.303 2.594 5.547) 6.542 11.705 ( 2.405 -2.123 -1.378) 3.491 11.705 ( 2.405 2.123 -1.378) 3.491 11.749 ( 0.472 -2.556 -1.467) 2.984 11.749 ( 0.472 2.556 -1.467) 2.984 11.837 ( -0.651 -4.894 -7.275) 8.792 11.837 ( -0.651 4.894 -7.275) 8.792 12.122 ( -0.245 -1.816 5.246) 5.557 12.122 ( -0.245 1.816 5.246) 5.557 12.230 ( -2.031 -3.614 -5.150) 6.611 12.230 ( -2.031 3.614 -5.150) 6.611 12.628 ( 1.045 -3.322 4.325) 5.553 12.628 ( 1.045 3.322 4.325) 5.553 12.662 ( 0.922 -2.757 0.968) 3.064 12.662 ( 0.922 2.757 0.968) 3.064 12.962 ( 1.083 -0.736 3.786) 4.006 12.962 ( 1.083 0.736 3.786) 4.006 13.050 ( -0.686 -1.922 -4.833) 5.247 13.050 ( -0.686 1.922 -4.833) 5.247 20.859 ( 2.220 -2.901 2.496) 4.425 20.859 ( 2.220 2.901 2.496) 4.425 20.927 ( 3.812 -3.824 -4.369) 6.946 20.927 ( 3.812 3.824 -4.369) 6.946 21.095 ( -1.932 -3.348 3.776) 5.404 21.095 ( -1.932 3.348 3.776) 5.404 21.165 ( -1.001 -4.969 -3.177) 5.982 21.165 ( -1.001 4.969 -3.177) 5.982 21.694 ( 0.031 -3.158 5.235) 6.114 21.694 ( 0.031 3.158 5.235) 6.114 21.742 ( -0.115 -6.311 0.139) 6.314 21.742 ( -0.115 6.311 0.139) 6.314 21.836 ( -2.064 -4.910 4.267) 6.825 21.836 ( -2.064 4.910 4.267) 6.825 21.921 ( -2.694 -3.974 -4.138) 6.339 21.921 ( -2.694 3.974 -4.138) 6.339 22.526 ( 1.822 -12.187 2.497) 12.573 22.526 ( 1.822 12.187 2.497) 12.573 22.618 ( 1.620 -8.519 -6.452) 10.808 22.618 ( 1.620 8.519 -6.452) 10.808 23.371 ( -3.901 -2.092 5.307) 6.911 23.371 ( -3.901 2.092 5.307) 6.911 23.484 ( -5.150 -4.760 -6.046) 9.259 23.484 ( -5.150 4.760 -6.046) 9.259 25.686 ( 0.315 -1.203 1.039) 1.620 25.686 ( 0.315 1.203 1.039) 1.620 25.700 ( 0.079 -1.488 -0.157) 1.498 25.700 ( 0.079 1.488 -0.157) 1.498 25.762 ( 0.666 -1.415 1.677) 2.293 25.762 ( 0.666 1.415 1.677) 2.293 25.798 ( -0.028 -2.331 -1.673) 2.870 25.798 ( -0.028 2.331 -1.673) 2.870 ======================= Grid point 64 (27/27) ======================= q-point: ( 0.40 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-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 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 6.10e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 5.771 -1.817 12.488) 13.877 1.640 ( 5.771 1.817 12.488) 13.877 1.718 ( -0.935 -4.580 7.530) 8.863 1.718 ( -0.935 4.580 7.530) 8.863 1.852 ( 3.000 -2.369 -7.015) 7.989 1.852 ( 3.000 2.369 -7.015) 7.989 1.880 ( 1.077 -2.247 -5.402) 5.949 1.880 ( 1.077 2.247 -5.402) 5.949 2.003 ( 2.414 -4.050 3.885) 6.110 2.003 ( 2.414 4.050 3.885) 6.110 2.082 ( -1.089 -5.500 4.446) 7.156 2.082 ( -1.089 5.500 4.446) 7.156 2.131 ( 2.312 -5.685 -4.388) 7.544 2.131 ( 2.312 5.685 -4.388) 7.544 2.235 ( -4.330 -8.502 -5.576) 11.051 2.235 ( -4.330 8.502 -5.576) 11.051 2.473 ( 4.018 -8.073 5.605) 10.618 2.473 ( 4.018 8.073 5.605) 10.618 2.548 ( -1.802 -4.286 3.149) 5.616 2.548 ( -1.802 4.286 3.149) 5.616 2.667 ( 6.721 -6.483 -0.578) 9.356 2.667 ( 6.721 6.483 -0.578) 9.356 2.746 ( 0.441 -4.492 -5.633) 7.218 2.746 ( 0.441 4.492 -5.633) 7.218 2.918 ( 2.346 -4.247 6.012) 7.725 2.918 ( 2.346 4.247 6.012) 7.725 3.018 ( -0.760 -1.707 1.212) 2.227 3.018 ( -0.760 1.707 1.212) 2.227 3.053 ( -1.765 -2.036 -0.039) 2.695 3.053 ( -1.765 2.036 -0.039) 2.695 3.180 ( -7.444 -3.517 -6.856) 10.714 3.180 ( -7.444 3.517 -6.856) 10.714 3.376 ( 3.989 -1.130 3.364) 5.339 3.376 ( 3.989 1.130 3.364) 5.339 3.430 ( 0.869 -2.038 -1.987) 2.976 3.430 ( 0.869 2.038 -1.987) 2.976 3.525 ( 5.551 -4.068 5.444) 8.774 3.525 ( 5.551 4.068 5.444) 8.774 3.615 ( -0.531 -1.765 0.931) 2.065 3.615 ( -0.531 1.765 0.931) 2.065 3.703 ( 6.213 -2.683 -3.455) 7.598 3.703 ( 6.213 2.683 -3.455) 7.598 3.764 ( 0.876 -1.821 -5.519) 5.878 3.764 ( 0.876 1.821 -5.519) 5.878 3.871 ( 3.235 -4.157 2.909) 6.017 3.871 ( 3.235 4.157 2.909) 6.017 3.948 ( 2.653 -5.138 -3.646) 6.836 3.948 ( 2.653 5.138 -3.646) 6.836 4.033 ( 0.503 -2.774 1.408) 3.151 4.033 ( 0.503 2.774 1.408) 3.151 4.044 ( -1.639 -1.182 -0.289) 2.041 4.044 ( -1.639 1.182 -0.289) 2.041 4.117 ( -0.710 -1.877 0.355) 2.038 4.117 ( -0.710 1.877 0.355) 2.038 4.155 ( -1.757 -2.233 -2.124) 3.547 4.155 ( -1.757 2.233 -2.124) 3.547 4.196 ( -4.039 -2.979 3.452) 6.091 4.196 ( -4.039 2.979 3.452) 6.091 4.258 ( -2.297 -1.738 -2.368) 3.729 4.258 ( -2.297 1.738 -2.368) 3.729 4.412 ( 0.617 -2.740 0.061) 2.809 4.412 ( 0.617 2.740 0.061) 2.809 4.435 ( -1.646 -1.520 -1.928) 2.956 4.435 ( -1.646 1.520 -1.928) 2.956 4.519 ( -2.118 -2.388 4.635) 5.628 4.519 ( -2.118 2.388 4.635) 5.628 4.587 ( -8.764 -2.568 1.126) 9.201 4.587 ( -8.764 2.568 1.126) 9.201 4.709 ( 0.108 -2.741 -3.256) 4.257 4.709 ( 0.108 2.741 -3.256) 4.257 4.835 ( -10.059 -5.095 -10.521) 15.422 4.835 ( -10.059 5.095 -10.521) 15.422 5.156 ( 4.594 -2.841 1.390) 5.577 5.156 ( 4.594 2.841 1.390) 5.577 5.188 ( 4.096 -4.702 -1.478) 6.409 5.188 ( 4.096 4.702 -1.478) 6.409 5.276 ( -6.030 -1.297 2.066) 6.504 5.276 ( -6.030 1.297 2.066) 6.504 5.313 ( -7.778 -2.392 -1.479) 8.271 5.313 ( -7.778 2.392 -1.479) 8.271 5.739 ( 5.329 -3.926 5.147) 8.385 5.739 ( 5.329 3.926 5.147) 8.385 5.783 ( 2.672 -1.167 0.956) 3.068 5.783 ( 2.672 1.167 0.956) 3.068 5.885 ( -1.096 -0.836 0.767) 1.577 5.885 ( -1.096 0.836 0.767) 1.577 5.903 ( -1.738 -1.405 -0.669) 2.333 5.903 ( -1.738 1.405 -0.669) 2.333 6.036 ( 4.611 -2.453 2.650) 5.857 6.036 ( 4.611 2.453 2.650) 5.857 6.079 ( 1.169 -2.713 -0.970) 3.109 6.079 ( 1.169 2.713 -0.970) 3.109 6.289 ( 0.896 -1.172 3.083) 3.417 6.289 ( 0.896 1.172 3.083) 3.417 6.328 ( -1.767 -4.141 0.363) 4.517 6.328 ( -1.767 4.141 0.363) 4.517 6.636 ( 4.499 -3.037 -0.434) 5.445 6.636 ( 4.499 3.037 -0.434) 5.445 6.652 ( 1.938 -4.095 -1.694) 4.837 6.652 ( 1.938 4.095 -1.694) 4.837 6.837 ( -2.976 -2.531 0.787) 3.986 6.837 ( -2.976 2.531 0.787) 3.986 6.867 ( -4.487 -3.432 -2.426) 6.148 6.867 ( -4.487 3.432 -2.426) 6.148 7.122 ( 4.040 -1.878 1.590) 4.731 7.122 ( 4.040 1.878 1.590) 4.731 7.160 ( 1.257 -1.345 -2.125) 2.811 7.160 ( 1.257 1.345 -2.125) 2.811 7.306 ( -1.059 -1.496 1.622) 2.448 7.306 ( -1.059 1.496 1.622) 2.448 7.331 ( -2.329 -1.646 -0.637) 2.922 7.331 ( -2.329 1.646 -0.637) 2.922 7.867 ( 8.303 -0.721 2.903) 8.826 7.867 ( 8.303 0.721 2.903) 8.826 7.942 ( 5.800 -1.107 -4.619) 7.497 7.942 ( 5.800 1.107 -4.619) 7.497 8.069 ( -7.155 -0.924 1.255) 7.323 8.069 ( -7.155 0.924 1.255) 7.323 8.110 ( -6.560 -0.544 -2.872) 7.182 8.110 ( -6.560 0.544 -2.872) 7.182 10.535 ( 1.238 -3.760 1.794) 4.346 10.535 ( 1.238 3.760 1.794) 4.346 10.566 ( -0.586 -1.388 -1.295) 1.987 10.566 ( -0.586 1.388 -1.295) 1.987 10.631 ( 0.885 -3.321 3.693) 5.045 10.631 ( 0.885 3.321 3.693) 5.045 10.684 ( -2.470 -3.358 -1.060) 4.301 10.684 ( -2.470 3.358 -1.060) 4.301 10.937 ( 2.233 -7.109 3.501) 8.233 10.937 ( 2.233 7.109 3.501) 8.233 10.960 ( 1.363 -6.468 0.608) 6.638 10.960 ( 1.363 6.468 0.608) 6.638 11.040 ( -0.300 -6.940 -3.012) 7.572 11.040 ( -0.300 6.940 -3.012) 7.572 11.092 ( -3.621 -7.124 -6.291) 10.171 11.092 ( -3.621 7.124 -6.291) 10.171 11.494 ( 3.690 -3.755 4.020) 6.624 11.494 ( 3.690 3.755 4.020) 6.624 11.546 ( -0.689 -1.337 0.041) 1.505 11.546 ( -0.689 1.337 0.041) 1.505 11.672 ( 2.645 -3.347 4.825) 6.440 11.672 ( 2.645 3.347 4.825) 6.440 11.730 ( -2.128 -6.861 0.316) 7.191 11.730 ( -2.128 6.861 0.316) 7.191 11.773 ( 3.351 -1.157 -0.681) 3.610 11.773 ( 3.351 1.157 -0.681) 3.610 11.825 ( -1.192 -0.728 -5.305) 5.486 11.825 ( -1.192 0.728 -5.305) 5.486 12.126 ( 1.237 -0.622 2.189) 2.590 12.126 ( 1.237 0.622 2.189) 2.590 12.175 ( -2.986 -3.001 -2.462) 4.897 12.175 ( -2.986 3.001 -2.462) 4.897 12.654 ( 1.305 -1.282 4.728) 5.070 12.654 ( 1.305 1.282 4.728) 5.070 12.672 ( -0.226 -1.228 3.016) 3.264 12.672 ( -0.226 1.228 3.016) 3.264 12.992 ( 1.712 -0.201 -0.781) 1.893 12.992 ( 1.712 0.201 -0.781) 1.893 13.027 ( -1.491 -1.144 -4.015) 4.433 13.027 ( -1.491 1.144 -4.015) 4.433 20.920 ( 3.333 -1.119 4.498) 5.709 20.920 ( 3.333 1.119 4.498) 5.709 20.975 ( -0.913 -0.241 1.334) 1.634 20.975 ( -0.913 0.241 1.334) 1.634 21.082 ( 1.944 -4.083 -1.541) 4.778 21.082 ( 1.944 4.083 -1.541) 4.778 21.134 ( -2.103 -2.296 -4.359) 5.357 21.134 ( -2.103 2.296 -4.359) 5.357 21.695 ( 0.506 -2.480 3.035) 3.952 21.695 ( 0.506 2.480 3.035) 3.952 21.725 ( -1.865 -3.135 0.064) 3.649 21.725 ( -1.865 3.135 0.064) 3.649 21.816 ( 1.022 -4.751 2.160) 5.318 21.816 ( 1.022 4.751 2.160) 5.318 21.861 ( -2.810 -1.734 -2.250) 3.995 21.861 ( -2.810 1.734 -2.250) 3.995 22.578 ( 2.935 -7.258 3.162) 8.444 22.578 ( 2.935 7.258 3.162) 8.444 22.627 ( -1.169 -1.993 -1.151) 2.581 22.627 ( -1.169 1.993 -1.151) 2.581 23.316 ( -0.222 -0.349 -0.260) 0.488 23.316 ( -0.222 0.349 -0.260) 0.488 23.370 ( -4.881 -4.033 -5.339) 8.282 23.370 ( -4.881 4.033 -5.339) 8.282 25.695 ( 0.471 -0.365 1.323) 1.451 25.695 ( 0.471 0.365 1.323) 1.451 25.701 ( -0.066 -0.571 0.922) 1.086 25.701 ( -0.066 0.571 0.922) 1.086 25.776 ( 0.725 -0.418 0.131) 0.847 25.776 ( 0.725 0.418 0.131) 0.847 25.791 ( -0.602 -1.114 -1.110) 1.684 25.791 ( -0.602 1.114 -1.110) 1.684 =================== 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 3/19200 10.0 264.787 188.541 272.372 0.000 0.000 0.000 3/19200 20.0 63.770 57.721 77.589 0.000 0.000 0.000 3/19200 30.0 26.462 23.586 31.780 0.000 0.000 0.000 3/19200 40.0 14.826 13.073 17.310 0.000 0.000 0.000 3/19200 50.0 9.885 8.628 11.251 0.000 0.000 0.000 3/19200 60.0 7.318 6.323 8.153 0.000 0.000 0.000 3/19200 70.0 5.789 4.957 6.340 0.000 0.000 0.000 3/19200 80.0 4.787 4.067 5.172 0.000 0.000 0.000 3/19200 90.0 4.084 3.447 4.364 0.000 0.000 0.000 3/19200 100.0 3.564 2.992 3.776 0.000 0.000 0.000 3/19200 110.0 3.164 2.645 3.329 0.000 0.000 0.000 3/19200 120.0 2.847 2.372 2.979 0.000 0.000 0.000 3/19200 130.0 2.590 2.151 2.698 0.000 0.000 0.000 3/19200 140.0 2.377 1.970 2.467 0.000 0.000 0.000 3/19200 150.0 2.198 1.818 2.274 0.000 0.000 0.000 3/19200 160.0 2.044 1.689 2.110 0.000 0.000 0.000 3/19200 170.0 1.912 1.578 1.969 0.000 0.000 0.000 3/19200 180.0 1.797 1.482 1.847 0.000 0.000 0.000 3/19200 190.0 1.695 1.398 1.740 0.000 0.000 0.000 3/19200 200.0 1.605 1.323 1.645 0.000 0.000 0.000 3/19200 210.0 1.524 1.256 1.561 0.000 0.000 0.000 3/19200 220.0 1.451 1.197 1.485 0.000 0.000 0.000 3/19200 230.0 1.386 1.143 1.416 0.000 0.000 0.000 3/19200 240.0 1.326 1.094 1.354 0.000 0.000 0.000 3/19200 250.0 1.271 1.049 1.298 0.000 0.000 0.000 3/19200 260.0 1.221 1.008 1.246 0.000 0.000 0.000 3/19200 270.0 1.175 0.970 1.198 0.000 0.000 0.000 3/19200 280.0 1.132 0.935 1.154 0.000 0.000 0.000 3/19200 290.0 1.093 0.903 1.114 0.000 0.000 0.000 3/19200 300.0 1.056 0.873 1.076 0.000 0.000 0.000 3/19200 310.0 1.021 0.845 1.040 0.000 0.000 0.000 3/19200 320.0 0.989 0.819 1.007 0.000 0.000 0.000 3/19200 330.0 0.959 0.794 0.977 0.000 0.000 0.000 3/19200 340.0 0.931 0.771 0.948 0.000 0.000 0.000 3/19200 350.0 0.904 0.750 0.920 0.000 0.000 0.000 3/19200 360.0 0.879 0.729 0.895 0.000 0.000 0.000 3/19200 370.0 0.855 0.710 0.870 0.000 0.000 0.000 3/19200 380.0 0.833 0.691 0.847 0.000 0.000 0.000 3/19200 390.0 0.812 0.674 0.826 0.000 0.000 0.000 3/19200 400.0 0.791 0.658 0.805 0.000 0.000 0.000 3/19200 410.0 0.772 0.642 0.785 0.000 0.000 0.000 3/19200 420.0 0.754 0.627 0.767 0.000 0.000 0.000 3/19200 430.0 0.736 0.613 0.749 0.000 0.000 0.000 3/19200 440.0 0.720 0.599 0.732 0.000 0.000 0.000 3/19200 450.0 0.704 0.586 0.716 0.000 0.000 0.000 3/19200 460.0 0.689 0.574 0.700 0.000 0.000 0.000 3/19200 470.0 0.674 0.562 0.685 0.000 0.000 0.000 3/19200 480.0 0.660 0.550 0.671 0.000 0.000 0.000 3/19200 490.0 0.647 0.539 0.657 0.000 0.000 0.000 3/19200 500.0 0.634 0.529 0.644 0.000 0.000 0.000 3/19200 510.0 0.622 0.518 0.632 0.000 0.000 0.000 3/19200 520.0 0.610 0.509 0.620 0.000 0.000 0.000 3/19200 530.0 0.598 0.499 0.608 0.000 0.000 0.000 3/19200 540.0 0.587 0.490 0.597 0.000 0.000 0.000 3/19200 550.0 0.577 0.481 0.586 0.000 0.000 0.000 3/19200 560.0 0.566 0.473 0.576 0.000 0.000 0.000 3/19200 570.0 0.557 0.465 0.566 0.000 0.000 0.000 3/19200 580.0 0.547 0.457 0.556 0.000 0.000 0.000 3/19200 590.0 0.538 0.449 0.547 0.000 0.000 0.000 3/19200 600.0 0.529 0.442 0.537 0.000 0.000 0.000 3/19200 610.0 0.520 0.435 0.529 0.000 0.000 0.000 3/19200 620.0 0.512 0.428 0.520 0.000 0.000 0.000 3/19200 630.0 0.504 0.421 0.512 0.000 0.000 0.000 3/19200 640.0 0.496 0.415 0.504 0.000 0.000 0.000 3/19200 650.0 0.488 0.409 0.496 0.000 0.000 0.000 3/19200 660.0 0.481 0.403 0.489 0.000 0.000 0.000 3/19200 670.0 0.474 0.397 0.482 0.000 0.000 0.000 3/19200 680.0 0.467 0.391 0.475 0.000 0.000 0.000 3/19200 690.0 0.460 0.385 0.468 0.000 0.000 0.000 3/19200 700.0 0.454 0.380 0.461 0.000 0.000 0.000 3/19200 710.0 0.447 0.375 0.455 0.000 0.000 0.000 3/19200 720.0 0.441 0.370 0.448 0.000 0.000 0.000 3/19200 730.0 0.435 0.365 0.442 0.000 0.000 0.000 3/19200 740.0 0.429 0.360 0.436 0.000 0.000 0.000 3/19200 750.0 0.424 0.355 0.431 0.000 0.000 0.000 3/19200 760.0 0.418 0.350 0.425 0.000 0.000 0.000 3/19200 770.0 0.413 0.346 0.419 0.000 0.000 0.000 3/19200 780.0 0.408 0.342 0.414 0.000 0.000 0.000 3/19200 790.0 0.402 0.337 0.409 0.000 0.000 0.000 3/19200 800.0 0.397 0.333 0.404 0.000 0.000 0.000 3/19200 810.0 0.393 0.329 0.399 0.000 0.000 0.000 3/19200 820.0 0.388 0.325 0.394 0.000 0.000 0.000 3/19200 830.0 0.383 0.321 0.389 0.000 0.000 0.000 3/19200 840.0 0.379 0.317 0.385 0.000 0.000 0.000 3/19200 850.0 0.374 0.314 0.380 0.000 0.000 0.000 3/19200 860.0 0.370 0.310 0.376 0.000 0.000 0.000 3/19200 870.0 0.366 0.307 0.371 0.000 0.000 0.000 3/19200 880.0 0.361 0.303 0.367 0.000 0.000 0.000 3/19200 890.0 0.357 0.300 0.363 0.000 0.000 0.000 3/19200 900.0 0.353 0.297 0.359 0.000 0.000 0.000 3/19200 910.0 0.350 0.293 0.355 0.000 0.000 0.000 3/19200 920.0 0.346 0.290 0.351 0.000 0.000 0.000 3/19200 930.0 0.342 0.287 0.348 0.000 0.000 0.000 3/19200 940.0 0.339 0.284 0.344 0.000 0.000 0.000 3/19200 950.0 0.335 0.281 0.340 0.000 0.000 0.000 3/19200 960.0 0.331 0.278 0.337 0.000 0.000 0.000 3/19200 970.0 0.328 0.275 0.333 0.000 0.000 0.000 3/19200 980.0 0.325 0.273 0.330 0.000 0.000 0.000 3/19200 990.0 0.321 0.270 0.327 0.000 0.000 0.000 3/19200 1000.0 0.318 0.267 0.323 0.000 0.000 0.000 3/19200 Thermal conductivity related properties were written into "kappa-m545.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:20:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|