----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:21:19]------------------------- Compiled with OpenMP support (max 32 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.099738345000000 4.099738345000000 12.274473520000001 b 4.099738345000000 -4.099738345000000 12.274473520000001 c 4.099738345000000 4.099738345000000 -12.274473520000001 Atomic positions (fractional): *1 S 0.74359152020753 0.49677299580911 0.10757508409031 32.065 *2 S 0.17693518017498 0.28655680991485 0.25368495009372 32.065 3 S 0.38919791171880 0.63601643611721 0.89242491590969 32.065 4 S 0.36080208828120 0.75322700419089 0.74681852439842 32.065 5 S 0.00640847979248 0.61398356388279 0.25318147560158 32.065 6 S 0.03287185982113 0.92325023008126 0.74631504990628 32.065 *7 S 0.40690695257381 0.15419760565300 0.09392413931888 32.065 8 S 0.71712814017887 0.96344319008515 0.39037837026013 32.065 9 S 0.84580239434700 0.93972653366588 0.25270934692081 32.065 10 S 0.06027346633412 0.31298281325493 0.90607586068112 32.065 11 S 0.57306481982502 0.32674976991874 0.60962162973987 32.065 12 S 0.03655680991485 0.42693518017498 0.75368495009372 32.065 13 S 0.67325023008126 0.28287185982113 0.24631504990628 32.065 14 S 0.68701718674507 0.59309304742619 0.74729065307919 32.065 15 S 0.07674976991874 0.82306481982502 0.10962162973987 32.065 16 S 0.38601643611721 0.63919791171880 0.39242491590969 32.065 17 S 0.50322700419089 0.61080208828120 0.24681852439842 32.065 18 S 0.71344319008515 0.96712814017887 0.89037837026013 32.065 19 S 0.24677299580911 0.99359152020752 0.60757508409031 32.065 20 S 0.68972653366588 0.09580239434700 0.75270934692081 32.065 21 S 0.34309304742619 0.93701718674507 0.24729065307919 32.065 22 S 0.36398356388279 0.25640847979248 0.75318147560158 32.065 23 S 0.06298281325493 0.31027346633412 0.40607586068112 32.065 24 S 0.90419760565300 0.65690695257381 0.59392413931888 32.065 *25 Y 0.40271889399130 0.28090275876103 0.60522207223491 88.906 26 Y 0.67568068652612 0.79749682175638 0.39477792776509 88.906 *27 Y 0.08415002231639 0.58415002231639 0.50000000000000 88.906 *28 Y 0.37500000000000 0.00713662118243 0.13213662118243 88.906 29 Y 0.07431931347388 0.96909724123897 0.62181613523027 88.906 30 Y 0.66584997768361 0.66584997768361 0.00000000000000 88.906 31 Y 0.87500000000000 0.24286337881757 0.86786337881757 88.906 32 Y 0.34728110600870 0.45250317824362 0.37818386476973 88.906 33 Y 0.03090275876103 0.65271889399130 0.10522207223491 88.906 34 Y 0.33415002231639 0.33415002231639 0.00000000000000 88.906 35 Y 0.75713662118243 0.62500000000000 0.63213662118243 88.906 36 Y 0.99286337881757 0.12500000000000 0.36786337881757 88.906 37 Y 0.54749682175638 0.92568068652612 0.89477792776509 88.906 38 Y 0.41584997768361 0.91584997768361 0.50000000000000 88.906 39 Y 0.71909724123897 0.32431931347388 0.12181613523027 88.906 40 Y 0.20250317824362 0.59728110600870 0.87818386476973 88.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.199476690000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.199476690000001 0.000000000000000 c 0.000000000000000 0.000000000000000 24.548947040000002 Atomic positions (fractional): *1 S 0.43037827984595 0.67719680424436 0.06639471596316 32.065 > 1 *2 S 0.18165328991679 0.07203166017692 0.10490351999806 32.065 > 2 3 S 0.56962172015405 0.32280319575564 0.06639471596316 32.065 > 3 4 S 0.56962172015405 0.17719680424436 0.18360528403684 32.065 > 4 5 S 0.43037827984595 0.82280319575564 0.18360528403684 32.065 > 5 6 S 0.81834671008321 0.92796833982308 0.10490351999806 32.065 > 6 *7 S 0.92060739619904 0.17331674311985 0.23359020945397 32.065 > 7 8 S 0.81834671008321 0.57203166017692 0.14509648000194 32.065 > 8 9 S 0.67331674311985 0.57939260380096 0.26640979054603 32.065 > 9 10 S 0.07939260380096 0.82668325688015 0.23359020945397 32.065 > 10 11 S 0.18165328991679 0.42796833982308 0.14509648000194 32.065 > 11 12 S 0.07203166017692 0.68165328991679 0.35490351999805 32.065 > 12 13 S 0.92796833982308 0.31834671008321 0.35490351999805 32.065 > 13 14 S 0.32668325688015 0.42060739619904 0.26640979054603 32.065 > 14 15 S 0.42796833982308 0.68165328991679 0.39509648000195 32.065 > 15 16 S 0.32280319575564 0.06962172015405 0.31639471596316 32.065 > 16 17 S 0.17719680424436 0.06962172015405 0.43360528403684 32.065 > 17 18 S 0.57203166017692 0.31834671008321 0.39509648000195 32.065 > 18 19 S 0.67719680424436 0.93037827984595 0.31639471596316 32.065 > 19 20 S 0.07939260380096 0.67331674311985 0.01640979054603 32.065 > 20 21 S 0.92060739619904 0.32668325688015 0.01640979054603 32.065 > 21 22 S 0.82280319575564 0.93037827984595 0.43360528403684 32.065 > 22 23 S 0.82668325688015 0.57939260380096 0.48359020945397 32.065 > 23 24 S 0.17331674311985 0.42060739619904 0.48359020945397 32.065 > 24 25 S 0.93037827984595 0.17719680424436 0.56639471596316 32.065 > 1 26 S 0.68165328991679 0.57203166017692 0.60490351999806 32.065 > 2 27 S 0.06962172015405 0.82280319575564 0.56639471596316 32.065 > 3 28 S 0.06962172015405 0.67719680424436 0.68360528403684 32.065 > 4 29 S 0.93037827984595 0.32280319575564 0.68360528403684 32.065 > 5 30 S 0.31834671008321 0.42796833982308 0.60490351999806 32.065 > 6 31 S 0.42060739619904 0.67331674311985 0.73359020945397 32.065 > 7 32 S 0.31834671008321 0.07203166017692 0.64509648000194 32.065 > 8 33 S 0.17331674311985 0.07939260380096 0.76640979054603 32.065 > 9 34 S 0.57939260380096 0.32668325688015 0.73359020945397 32.065 > 10 35 S 0.68165328991679 0.92796833982308 0.64509648000194 32.065 > 11 36 S 0.57203166017692 0.18165328991679 0.85490351999806 32.065 > 12 37 S 0.42796833982308 0.81834671008321 0.85490351999806 32.065 > 13 38 S 0.82668325688015 0.92060739619904 0.76640979054603 32.065 > 14 39 S 0.92796833982308 0.18165328991679 0.89509648000194 32.065 > 15 40 S 0.82280319575564 0.56962172015405 0.81639471596316 32.065 > 16 41 S 0.67719680424436 0.56962172015405 0.93360528403684 32.065 > 17 42 S 0.07203166017692 0.81834671008321 0.89509648000194 32.065 > 18 43 S 0.17719680424436 0.43037827984595 0.81639471596316 32.065 > 19 44 S 0.57939260380096 0.17331674311985 0.51640979054603 32.065 > 20 45 S 0.42060739619904 0.82668325688015 0.51640979054603 32.065 > 21 46 S 0.32280319575564 0.43037827984595 0.93360528403684 32.065 > 22 47 S 0.32668325688015 0.07939260380096 0.98359020945397 32.065 > 23 48 S 0.67331674311985 0.92060739619904 0.98359020945397 32.065 > 24 *49 Y 0.24170296850232 0.36351910373259 0.03919979025871 88.906 > 25 50 Y 0.75829703149768 0.63648089626741 0.03919979025871 88.906 > 26 *51 Y 0.50000000000000 0.00000000000000 0.08415002231639 88.906 > 27 *52 Y 0.88213662118243 0.25000000000000 0.12500000000000 88.906 > 28 53 Y 0.75829703149768 0.86351910373259 0.21080020974129 88.906 > 29 54 Y 0.50000000000000 0.50000000000000 0.16584997768362 88.906 > 30 55 Y 0.11786337881757 0.75000000000000 0.12500000000000 88.906 > 31 56 Y 0.24170296850232 0.13648089626741 0.21080020974129 88.906 > 32 57 Y 0.36351910373259 0.74170296850232 0.28919979025871 88.906 > 33 58 Y 0.00000000000000 0.00000000000000 0.33415002231639 88.906 > 34 59 Y 0.25000000000000 0.38213662118243 0.37500000000000 88.906 > 35 60 Y 0.75000000000000 0.61786337881757 0.37500000000000 88.906 > 36 61 Y 0.63648089626741 0.25829703149768 0.28919979025871 88.906 > 37 62 Y 0.50000000000000 0.00000000000000 0.41584997768361 88.906 > 38 63 Y 0.86351910373259 0.25829703149768 0.46080020974129 88.906 > 39 64 Y 0.13648089626741 0.74170296850232 0.46080020974129 88.906 > 40 65 Y 0.74170296850232 0.86351910373259 0.53919979025871 88.906 > 25 66 Y 0.25829703149768 0.13648089626741 0.53919979025871 88.906 > 26 67 Y 0.00000000000000 0.50000000000000 0.58415002231639 88.906 > 27 68 Y 0.38213662118243 0.75000000000000 0.62500000000000 88.906 > 28 69 Y 0.25829703149768 0.36351910373259 0.71080020974129 88.906 > 29 70 Y 0.00000000000000 0.00000000000000 0.66584997768361 88.906 > 30 71 Y 0.61786337881757 0.25000000000000 0.62500000000000 88.906 > 31 72 Y 0.74170296850232 0.63648089626741 0.71080020974129 88.906 > 32 73 Y 0.86351910373259 0.24170296850232 0.78919979025871 88.906 > 33 74 Y 0.50000000000000 0.50000000000000 0.83415002231639 88.906 > 34 75 Y 0.75000000000000 0.88213662118243 0.87500000000000 88.906 > 35 76 Y 0.25000000000000 0.11786337881757 0.87500000000000 88.906 > 36 77 Y 0.13648089626741 0.75829703149768 0.78919979025871 88.906 > 37 78 Y 0.00000000000000 0.50000000000000 0.91584997768361 88.906 > 38 79 Y 0.36351910373259 0.75829703149768 0.96080020974129 88.906 > 39 80 Y 0.63648089626741 0.24170296850232 0.96080020974129 88.906 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.199476690000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.199476690000001 0.000000000000000 c 0.000000000000000 0.000000000000000 24.548947040000002 Atomic positions (fractional): *1 S 0.43037827984595 0.67719680424436 0.06639471596316 32.065 > 1 *2 S 0.18165328991679 0.07203166017692 0.10490351999806 32.065 > 2 3 S 0.56962172015405 0.32280319575564 0.06639471596316 32.065 > 3 4 S 0.56962172015405 0.17719680424436 0.18360528403684 32.065 > 4 5 S 0.43037827984595 0.82280319575564 0.18360528403684 32.065 > 5 6 S 0.81834671008321 0.92796833982308 0.10490351999806 32.065 > 6 *7 S 0.92060739619904 0.17331674311985 0.23359020945397 32.065 > 7 8 S 0.81834671008321 0.57203166017692 0.14509648000194 32.065 > 8 9 S 0.67331674311985 0.57939260380096 0.26640979054603 32.065 > 9 10 S 0.07939260380096 0.82668325688015 0.23359020945397 32.065 > 10 11 S 0.18165328991679 0.42796833982308 0.14509648000194 32.065 > 11 12 S 0.07203166017692 0.68165328991679 0.35490351999805 32.065 > 12 13 S 0.92796833982308 0.31834671008321 0.35490351999805 32.065 > 13 14 S 0.32668325688015 0.42060739619904 0.26640979054603 32.065 > 14 15 S 0.42796833982308 0.68165328991679 0.39509648000195 32.065 > 15 16 S 0.32280319575564 0.06962172015405 0.31639471596316 32.065 > 16 17 S 0.17719680424436 0.06962172015405 0.43360528403684 32.065 > 17 18 S 0.57203166017692 0.31834671008321 0.39509648000195 32.065 > 18 19 S 0.67719680424436 0.93037827984595 0.31639471596316 32.065 > 19 20 S 0.07939260380096 0.67331674311985 0.01640979054603 32.065 > 20 21 S 0.92060739619904 0.32668325688015 0.01640979054603 32.065 > 21 22 S 0.82280319575564 0.93037827984595 0.43360528403684 32.065 > 22 23 S 0.82668325688015 0.57939260380096 0.48359020945397 32.065 > 23 24 S 0.17331674311985 0.42060739619904 0.48359020945397 32.065 > 24 25 S 0.93037827984595 0.17719680424436 0.56639471596316 32.065 > 1 26 S 0.68165328991679 0.57203166017692 0.60490351999806 32.065 > 2 27 S 0.06962172015405 0.82280319575564 0.56639471596316 32.065 > 3 28 S 0.06962172015405 0.67719680424436 0.68360528403684 32.065 > 4 29 S 0.93037827984595 0.32280319575564 0.68360528403684 32.065 > 5 30 S 0.31834671008321 0.42796833982308 0.60490351999806 32.065 > 6 31 S 0.42060739619904 0.67331674311985 0.73359020945397 32.065 > 7 32 S 0.31834671008321 0.07203166017692 0.64509648000194 32.065 > 8 33 S 0.17331674311985 0.07939260380096 0.76640979054603 32.065 > 9 34 S 0.57939260380096 0.32668325688015 0.73359020945397 32.065 > 10 35 S 0.68165328991679 0.92796833982308 0.64509648000194 32.065 > 11 36 S 0.57203166017692 0.18165328991679 0.85490351999806 32.065 > 12 37 S 0.42796833982308 0.81834671008321 0.85490351999806 32.065 > 13 38 S 0.82668325688015 0.92060739619904 0.76640979054603 32.065 > 14 39 S 0.92796833982308 0.18165328991679 0.89509648000194 32.065 > 15 40 S 0.82280319575564 0.56962172015405 0.81639471596316 32.065 > 16 41 S 0.67719680424436 0.56962172015405 0.93360528403684 32.065 > 17 42 S 0.07203166017692 0.81834671008321 0.89509648000194 32.065 > 18 43 S 0.17719680424436 0.43037827984595 0.81639471596316 32.065 > 19 44 S 0.57939260380096 0.17331674311985 0.51640979054603 32.065 > 20 45 S 0.42060739619904 0.82668325688015 0.51640979054603 32.065 > 21 46 S 0.32280319575564 0.43037827984595 0.93360528403684 32.065 > 22 47 S 0.32668325688015 0.07939260380096 0.98359020945397 32.065 > 23 48 S 0.67331674311985 0.92060739619904 0.98359020945397 32.065 > 24 *49 Y 0.24170296850232 0.36351910373259 0.03919979025871 88.906 > 25 50 Y 0.75829703149768 0.63648089626741 0.03919979025871 88.906 > 26 *51 Y 0.50000000000000 0.00000000000000 0.08415002231639 88.906 > 27 *52 Y 0.88213662118243 0.25000000000000 0.12500000000000 88.906 > 28 53 Y 0.75829703149768 0.86351910373259 0.21080020974129 88.906 > 29 54 Y 0.50000000000000 0.50000000000000 0.16584997768362 88.906 > 30 55 Y 0.11786337881757 0.75000000000000 0.12500000000000 88.906 > 31 56 Y 0.24170296850232 0.13648089626741 0.21080020974129 88.906 > 32 57 Y 0.36351910373259 0.74170296850232 0.28919979025871 88.906 > 33 58 Y 0.00000000000000 0.00000000000000 0.33415002231639 88.906 > 34 59 Y 0.25000000000000 0.38213662118243 0.37500000000000 88.906 > 35 60 Y 0.75000000000000 0.61786337881757 0.37500000000000 88.906 > 36 61 Y 0.63648089626741 0.25829703149768 0.28919979025871 88.906 > 37 62 Y 0.50000000000000 0.00000000000000 0.41584997768361 88.906 > 38 63 Y 0.86351910373259 0.25829703149768 0.46080020974129 88.906 > 39 64 Y 0.13648089626741 0.74170296850232 0.46080020974129 88.906 > 40 65 Y 0.74170296850232 0.86351910373259 0.53919979025871 88.906 > 25 66 Y 0.25829703149768 0.13648089626741 0.53919979025871 88.906 > 26 67 Y 0.00000000000000 0.50000000000000 0.58415002231639 88.906 > 27 68 Y 0.38213662118243 0.75000000000000 0.62500000000000 88.906 > 28 69 Y 0.25829703149768 0.36351910373259 0.71080020974129 88.906 > 29 70 Y 0.00000000000000 0.00000000000000 0.66584997768361 88.906 > 30 71 Y 0.61786337881757 0.25000000000000 0.62500000000000 88.906 > 31 72 Y 0.74170296850232 0.63648089626741 0.71080020974129 88.906 > 32 73 Y 0.86351910373259 0.24170296850232 0.78919979025871 88.906 > 33 74 Y 0.50000000000000 0.50000000000000 0.83415002231639 88.906 > 34 75 Y 0.75000000000000 0.88213662118243 0.87500000000000 88.906 > 35 76 Y 0.25000000000000 0.11786337881757 0.87500000000000 88.906 > 36 77 Y 0.13648089626741 0.75829703149768 0.78919979025871 88.906 > 37 78 Y 0.00000000000000 0.50000000000000 0.91584997768361 88.906 > 38 79 Y 0.36351910373259 0.75829703149768 0.96080020974129 88.906 > 39 80 Y 0.63648089626741 0.24170296850232 0.96080020974129 88.906 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.6614596 0.0000000 0.0000000 0.0000000 8.6614596 0.0000000 0.0000000 0.0000000 8.6731884 -------------------------- Born effective charges -------------------------- 1 S -2.5444705 -0.1762256 0.1324229 -0.2215377 -2.7031173 0.2015967 0.2489184 0.1247684 -2.6566109 2 S -2.7000714 0.2079852 0.2149409 0.4020401 -2.7977662 0.2172056 0.2761258 0.4024274 -2.0986279 3 S -2.5444705 -0.1762256 -0.1324229 -0.2215377 -2.7031173 -0.2015967 -0.2489184 -0.1247684 -2.6566109 4 S -2.5444705 0.1762256 0.1324229 0.2215377 -2.7031173 -0.2015967 0.2489184 -0.1247684 -2.6566109 5 S -2.5444705 0.1762256 -0.1324229 0.2215377 -2.7031173 0.2015967 -0.2489184 0.1247684 -2.6566109 6 S -2.7000714 0.2079852 -0.2149409 0.4020401 -2.7977662 -0.2172056 -0.2761258 -0.4024274 -2.0986279 7 S -3.1030040 0.1712168 0.2628157 0.0715498 -1.6955128 0.4662122 0.3930265 0.3832114 -3.0203412 8 S -2.7000714 -0.2079852 0.2149409 -0.4020401 -2.7977662 -0.2172056 0.2761258 -0.4024274 -2.0986279 9 S -1.6955128 -0.0715498 -0.4662122 -0.1712168 -3.1030040 0.2628157 -0.3832114 0.3930265 -3.0203412 10 S -3.1030040 0.1712168 -0.2628157 0.0715498 -1.6955128 -0.4662122 -0.3930265 -0.3832114 -3.0203412 11 S -2.7000714 -0.2079852 -0.2149409 -0.4020401 -2.7977662 0.2172056 -0.2761258 0.4024274 -2.0986279 12 S -2.7977662 0.4020401 0.2172056 0.2079852 -2.7000714 0.2149409 0.4024274 0.2761258 -2.0986279 13 S -2.7977662 0.4020401 -0.2172056 0.2079852 -2.7000714 -0.2149409 -0.4024274 -0.2761258 -2.0986279 14 S -1.6955128 -0.0715498 0.4662122 -0.1712168 -3.1030040 -0.2628157 0.3832114 -0.3930265 -3.0203412 15 S -2.7977662 -0.4020401 0.2172056 -0.2079852 -2.7000714 -0.2149409 0.4024274 -0.2761258 -2.0986279 16 S -2.7031173 -0.2215377 -0.2015967 -0.1762256 -2.5444705 -0.1324229 -0.1247684 -0.2489184 -2.6566109 17 S -2.7031173 0.2215377 -0.2015967 0.1762256 -2.5444705 0.1324229 -0.1247684 0.2489184 -2.6566109 18 S -2.7977662 -0.4020401 -0.2172056 -0.2079852 -2.7000714 0.2149409 -0.4024274 0.2761258 -2.0986279 19 S -2.7031173 -0.2215377 0.2015967 -0.1762256 -2.5444705 0.1324229 0.1247684 0.2489184 -2.6566109 20 S -3.1030040 -0.1712168 0.2628157 -0.0715498 -1.6955128 -0.4662122 0.3930265 -0.3832114 -3.0203412 21 S -3.1030040 -0.1712168 -0.2628157 -0.0715498 -1.6955128 0.4662122 -0.3930265 0.3832114 -3.0203412 22 S -2.7031173 0.2215377 0.2015967 0.1762256 -2.5444705 -0.1324229 0.1247684 -0.2489184 -2.6566109 23 S -1.6955128 0.0715498 -0.4662122 0.1712168 -3.1030040 -0.2628157 -0.3832114 -0.3930265 -3.0203412 24 S -1.6955128 0.0715498 0.4662122 0.1712168 -3.1030040 0.2628157 0.3832114 0.3930265 -3.0203412 25 Y 3.9481995 -0.2820338 0.0532741 -0.2780783 3.6712822 0.0176540 -0.0115902 0.0972330 3.6977192 26 Y 3.9481995 -0.2820338 -0.0532741 -0.2780783 3.6712822 -0.0176540 0.0115902 -0.0972330 3.6977192 27 Y 3.6135440 0.0948934 -0.0000000 -0.2605849 3.8962687 -0.0000000 -0.0000000 0.0000000 4.1841412 28 Y 4.2206033 0.0000000 -0.0000000 0.0000000 4.1185050 -0.6788922 -0.0000000 -0.4783451 3.9715804 29 Y 3.9481995 0.2820338 0.0532741 0.2780783 3.6712822 -0.0176540 -0.0115902 -0.0972330 3.6977192 30 Y 3.6135440 -0.0948934 -0.0000000 0.2605849 3.8962687 -0.0000000 -0.0000000 0.0000000 4.1841412 31 Y 4.2206033 0.0000000 -0.0000000 0.0000000 4.1185050 0.6788922 -0.0000000 0.4783451 3.9715804 32 Y 3.9481995 0.2820338 -0.0532741 0.2780783 3.6712822 0.0176540 0.0115902 0.0972330 3.6977192 33 Y 3.6712822 -0.2780783 0.0176540 -0.2820338 3.9481995 0.0532741 0.0972330 -0.0115902 3.6977192 34 Y 3.8962687 -0.2605849 -0.0000000 0.0948934 3.6135440 -0.0000000 -0.0000000 0.0000000 4.1841412 35 Y 4.1185050 0.0000000 -0.6788922 0.0000000 4.2206033 -0.0000000 -0.4783451 0.0000000 3.9715804 36 Y 4.1185050 0.0000000 0.6788922 0.0000000 4.2206033 -0.0000000 0.4783451 0.0000000 3.9715804 37 Y 3.6712822 -0.2780783 -0.0176540 -0.2820338 3.9481995 -0.0532741 -0.0972330 0.0115902 3.6977192 38 Y 3.8962687 0.2605849 -0.0000000 -0.0948934 3.6135440 -0.0000000 -0.0000000 0.0000000 4.1841412 39 Y 3.6712822 0.2780783 -0.0176540 0.2820338 3.9481995 0.0532741 -0.0972330 -0.0115902 3.6977192 40 Y 3.6712822 0.2780783 0.0176540 0.2820338 3.9481995 -0.0532741 0.0972330 0.0115902 3.6977192 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1862 Number of blocks in projector: 1862 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 792 Use submatrix version of eigh solver. (1) Block: 500 / 792 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 792 / 792 (1) 274 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 18 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 446 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 224 Use standard eigh solver. Tree of FC basis block matrices: - (1862, 1816), data: False |-- (224, 218), data: True |-- (400, 390), data: True |-- (446, 434), data: True |-- (792, 774), data: False |-- (792, 18), data: (792, 36) @ (36, 18) |-- (292, 274), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 640 - Time: 0.376 Solver_block: 200 / 640 - Time: 0.349 Solver_block: 300 / 640 - Time: 0.346 Solver_block: 400 / 640 - Time: 0.346 Solver_block: 500 / 640 - Time: 0.346 Solver_block: 600 / 640 - Time: 0.346 Solver_block: 640 / 640 - Time: 0.178 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.325 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1862 Number of blocks in projector: 1862 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 792 Use submatrix version of eigh solver. (1) Block: 500 / 792 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 792 / 792 (1) 274 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 18 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 446 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 224 Use standard eigh solver. Tree of FC basis block matrices: - (1862, 1816), data: False |-- (224, 218), data: True |-- (400, 390), data: True |-- (446, 434), data: True |-- (792, 774), data: False |-- (792, 18), data: (792, 36) @ (36, 18) |-- (292, 274), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:21:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:21:43]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.099738345000000 4.099738345000000 12.274473520000001 b 4.099738345000000 -4.099738345000000 12.274473520000001 c 4.099738345000000 4.099738345000000 -12.274473520000001 Atomic positions (fractional): 1 S 0.74359152020753 0.49677299580911 0.10757508409031 32.065 2 S 0.17693518017498 0.28655680991485 0.25368495009372 32.065 3 S 0.38919791171880 0.63601643611721 0.89242491590969 32.065 4 S 0.36080208828120 0.75322700419089 0.74681852439842 32.065 5 S 0.00640847979248 0.61398356388279 0.25318147560158 32.065 6 S 0.03287185982113 0.92325023008126 0.74631504990628 32.065 7 S 0.40690695257381 0.15419760565300 0.09392413931888 32.065 8 S 0.71712814017887 0.96344319008515 0.39037837026013 32.065 9 S 0.84580239434700 0.93972653366588 0.25270934692081 32.065 10 S 0.06027346633412 0.31298281325493 0.90607586068112 32.065 11 S 0.57306481982502 0.32674976991874 0.60962162973987 32.065 12 S 0.03655680991485 0.42693518017498 0.75368495009372 32.065 13 S 0.67325023008126 0.28287185982113 0.24631504990628 32.065 14 S 0.68701718674507 0.59309304742619 0.74729065307919 32.065 15 S 0.07674976991874 0.82306481982502 0.10962162973987 32.065 16 S 0.38601643611721 0.63919791171880 0.39242491590969 32.065 17 S 0.50322700419089 0.61080208828120 0.24681852439842 32.065 18 S 0.71344319008515 0.96712814017887 0.89037837026013 32.065 19 S 0.24677299580911 0.99359152020752 0.60757508409031 32.065 20 S 0.68972653366588 0.09580239434700 0.75270934692081 32.065 21 S 0.34309304742619 0.93701718674507 0.24729065307919 32.065 22 S 0.36398356388279 0.25640847979248 0.75318147560158 32.065 23 S 0.06298281325493 0.31027346633412 0.40607586068112 32.065 24 S 0.90419760565300 0.65690695257381 0.59392413931888 32.065 25 Y 0.40271889399130 0.28090275876103 0.60522207223491 88.906 26 Y 0.67568068652612 0.79749682175638 0.39477792776509 88.906 27 Y 0.08415002231639 0.58415002231639 0.50000000000000 88.906 28 Y 0.37500000000000 0.00713662118243 0.13213662118243 88.906 29 Y 0.07431931347388 0.96909724123897 0.62181613523027 88.906 30 Y 0.66584997768361 0.66584997768361 0.00000000000000 88.906 31 Y 0.87500000000000 0.24286337881757 0.86786337881757 88.906 32 Y 0.34728110600870 0.45250317824362 0.37818386476973 88.906 33 Y 0.03090275876103 0.65271889399130 0.10522207223491 88.906 34 Y 0.33415002231639 0.33415002231639 0.00000000000000 88.906 35 Y 0.75713662118243 0.62500000000000 0.63213662118243 88.906 36 Y 0.99286337881757 0.12500000000000 0.36786337881757 88.906 37 Y 0.54749682175638 0.92568068652612 0.89477792776509 88.906 38 Y 0.41584997768361 0.91584997768361 0.50000000000000 88.906 39 Y 0.71909724123897 0.32431931347388 0.12181613523027 88.906 40 Y 0.20250317824362 0.59728110600870 0.87818386476973 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.199476690000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.199476690000001 0.000000000000000 c 0.000000000000000 0.000000000000000 24.548947040000002 Atomic positions (fractional): 1 S 0.43037827984595 0.67719680424436 0.06639471596316 32.065 > 1 2 S 0.18165328991679 0.07203166017692 0.10490351999806 32.065 > 2 3 S 0.56962172015405 0.32280319575564 0.06639471596316 32.065 > 3 4 S 0.56962172015405 0.17719680424436 0.18360528403684 32.065 > 4 5 S 0.43037827984595 0.82280319575564 0.18360528403684 32.065 > 5 6 S 0.81834671008321 0.92796833982308 0.10490351999806 32.065 > 6 7 S 0.92060739619904 0.17331674311985 0.23359020945397 32.065 > 7 8 S 0.81834671008321 0.57203166017692 0.14509648000194 32.065 > 8 9 S 0.67331674311985 0.57939260380096 0.26640979054603 32.065 > 9 10 S 0.07939260380096 0.82668325688015 0.23359020945397 32.065 > 10 11 S 0.18165328991679 0.42796833982308 0.14509648000194 32.065 > 11 12 S 0.07203166017692 0.68165328991679 0.35490351999805 32.065 > 12 13 S 0.92796833982308 0.31834671008321 0.35490351999805 32.065 > 13 14 S 0.32668325688015 0.42060739619904 0.26640979054603 32.065 > 14 15 S 0.42796833982308 0.68165328991679 0.39509648000195 32.065 > 15 16 S 0.32280319575564 0.06962172015405 0.31639471596316 32.065 > 16 17 S 0.17719680424436 0.06962172015405 0.43360528403684 32.065 > 17 18 S 0.57203166017692 0.31834671008321 0.39509648000195 32.065 > 18 19 S 0.67719680424436 0.93037827984595 0.31639471596316 32.065 > 19 20 S 0.07939260380096 0.67331674311985 0.01640979054603 32.065 > 20 21 S 0.92060739619904 0.32668325688015 0.01640979054603 32.065 > 21 22 S 0.82280319575564 0.93037827984595 0.43360528403684 32.065 > 22 23 S 0.82668325688015 0.57939260380096 0.48359020945397 32.065 > 23 24 S 0.17331674311985 0.42060739619904 0.48359020945397 32.065 > 24 25 S 0.93037827984595 0.17719680424436 0.56639471596316 32.065 > 1 26 S 0.68165328991679 0.57203166017692 0.60490351999806 32.065 > 2 27 S 0.06962172015405 0.82280319575564 0.56639471596316 32.065 > 3 28 S 0.06962172015405 0.67719680424436 0.68360528403684 32.065 > 4 29 S 0.93037827984595 0.32280319575564 0.68360528403684 32.065 > 5 30 S 0.31834671008321 0.42796833982308 0.60490351999806 32.065 > 6 31 S 0.42060739619904 0.67331674311985 0.73359020945397 32.065 > 7 32 S 0.31834671008321 0.07203166017692 0.64509648000194 32.065 > 8 33 S 0.17331674311985 0.07939260380096 0.76640979054603 32.065 > 9 34 S 0.57939260380096 0.32668325688015 0.73359020945397 32.065 > 10 35 S 0.68165328991679 0.92796833982308 0.64509648000194 32.065 > 11 36 S 0.57203166017692 0.18165328991679 0.85490351999806 32.065 > 12 37 S 0.42796833982308 0.81834671008321 0.85490351999806 32.065 > 13 38 S 0.82668325688015 0.92060739619904 0.76640979054603 32.065 > 14 39 S 0.92796833982308 0.18165328991679 0.89509648000194 32.065 > 15 40 S 0.82280319575564 0.56962172015405 0.81639471596316 32.065 > 16 41 S 0.67719680424436 0.56962172015405 0.93360528403684 32.065 > 17 42 S 0.07203166017692 0.81834671008321 0.89509648000194 32.065 > 18 43 S 0.17719680424436 0.43037827984595 0.81639471596316 32.065 > 19 44 S 0.57939260380096 0.17331674311985 0.51640979054603 32.065 > 20 45 S 0.42060739619904 0.82668325688015 0.51640979054603 32.065 > 21 46 S 0.32280319575564 0.43037827984595 0.93360528403684 32.065 > 22 47 S 0.32668325688015 0.07939260380096 0.98359020945397 32.065 > 23 48 S 0.67331674311985 0.92060739619904 0.98359020945397 32.065 > 24 49 Y 0.24170296850232 0.36351910373259 0.03919979025871 88.906 > 49 50 Y 0.75829703149768 0.63648089626741 0.03919979025871 88.906 > 50 51 Y 0.50000000000000 0.00000000000000 0.08415002231639 88.906 > 51 52 Y 0.88213662118243 0.25000000000000 0.12500000000000 88.906 > 52 53 Y 0.75829703149768 0.86351910373259 0.21080020974129 88.906 > 53 54 Y 0.50000000000000 0.50000000000000 0.16584997768362 88.906 > 54 55 Y 0.11786337881757 0.75000000000000 0.12500000000000 88.906 > 55 56 Y 0.24170296850232 0.13648089626741 0.21080020974129 88.906 > 56 57 Y 0.36351910373259 0.74170296850232 0.28919979025871 88.906 > 57 58 Y 0.00000000000000 0.00000000000000 0.33415002231639 88.906 > 58 59 Y 0.25000000000000 0.38213662118243 0.37500000000000 88.906 > 59 60 Y 0.75000000000000 0.61786337881757 0.37500000000000 88.906 > 60 61 Y 0.63648089626741 0.25829703149768 0.28919979025871 88.906 > 61 62 Y 0.50000000000000 0.00000000000000 0.41584997768361 88.906 > 62 63 Y 0.86351910373259 0.25829703149768 0.46080020974129 88.906 > 63 64 Y 0.13648089626741 0.74170296850232 0.46080020974129 88.906 > 64 65 Y 0.74170296850232 0.86351910373259 0.53919979025871 88.906 > 49 66 Y 0.25829703149768 0.13648089626741 0.53919979025871 88.906 > 50 67 Y 0.00000000000000 0.50000000000000 0.58415002231639 88.906 > 51 68 Y 0.38213662118243 0.75000000000000 0.62500000000000 88.906 > 52 69 Y 0.25829703149768 0.36351910373259 0.71080020974129 88.906 > 53 70 Y 0.00000000000000 0.00000000000000 0.66584997768361 88.906 > 54 71 Y 0.61786337881757 0.25000000000000 0.62500000000000 88.906 > 55 72 Y 0.74170296850232 0.63648089626741 0.71080020974129 88.906 > 56 73 Y 0.86351910373259 0.24170296850232 0.78919979025871 88.906 > 57 74 Y 0.50000000000000 0.50000000000000 0.83415002231639 88.906 > 58 75 Y 0.75000000000000 0.88213662118243 0.87500000000000 88.906 > 59 76 Y 0.25000000000000 0.11786337881757 0.87500000000000 88.906 > 60 77 Y 0.13648089626741 0.75829703149768 0.78919979025871 88.906 > 61 78 Y 0.00000000000000 0.50000000000000 0.91584997768361 88.906 > 62 79 Y 0.36351910373259 0.75829703149768 0.96080020974129 88.906 > 63 80 Y 0.63648089626741 0.24170296850232 0.96080020974129 88.906 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.6614596 0.0000000 0.0000000 0.0000000 8.6614596 0.0000000 0.0000000 0.0000000 8.6731884 -------------------------- Born effective charges -------------------------- 1 S -2.5444705 -0.1762256 0.1324229 -0.2215377 -2.7031173 0.2015967 0.2489184 0.1247684 -2.6566109 2 S -2.7000714 0.2079852 0.2149409 0.4020401 -2.7977662 0.2172056 0.2761258 0.4024274 -2.0986279 3 S -2.5444705 -0.1762256 -0.1324229 -0.2215377 -2.7031173 -0.2015967 -0.2489184 -0.1247684 -2.6566109 4 S -2.5444705 0.1762256 0.1324229 0.2215377 -2.7031173 -0.2015967 0.2489184 -0.1247684 -2.6566109 5 S -2.5444705 0.1762256 -0.1324229 0.2215377 -2.7031173 0.2015967 -0.2489184 0.1247684 -2.6566109 6 S -2.7000714 0.2079852 -0.2149409 0.4020401 -2.7977662 -0.2172056 -0.2761258 -0.4024274 -2.0986279 7 S -3.1030040 0.1712168 0.2628157 0.0715498 -1.6955128 0.4662122 0.3930265 0.3832114 -3.0203412 8 S -2.7000714 -0.2079852 0.2149409 -0.4020401 -2.7977662 -0.2172056 0.2761258 -0.4024274 -2.0986279 9 S -1.6955128 -0.0715498 -0.4662122 -0.1712168 -3.1030040 0.2628157 -0.3832114 0.3930265 -3.0203412 10 S -3.1030040 0.1712168 -0.2628157 0.0715498 -1.6955128 -0.4662122 -0.3930265 -0.3832114 -3.0203412 11 S -2.7000714 -0.2079852 -0.2149409 -0.4020401 -2.7977662 0.2172056 -0.2761258 0.4024274 -2.0986279 12 S -2.7977662 0.4020401 0.2172056 0.2079852 -2.7000714 0.2149409 0.4024274 0.2761258 -2.0986279 13 S -2.7977662 0.4020401 -0.2172056 0.2079852 -2.7000714 -0.2149409 -0.4024274 -0.2761258 -2.0986279 14 S -1.6955128 -0.0715498 0.4662122 -0.1712168 -3.1030040 -0.2628157 0.3832114 -0.3930265 -3.0203412 15 S -2.7977662 -0.4020401 0.2172056 -0.2079852 -2.7000714 -0.2149409 0.4024274 -0.2761258 -2.0986279 16 S -2.7031173 -0.2215377 -0.2015967 -0.1762256 -2.5444705 -0.1324229 -0.1247684 -0.2489184 -2.6566109 17 S -2.7031173 0.2215377 -0.2015967 0.1762256 -2.5444705 0.1324229 -0.1247684 0.2489184 -2.6566109 18 S -2.7977662 -0.4020401 -0.2172056 -0.2079852 -2.7000714 0.2149409 -0.4024274 0.2761258 -2.0986279 19 S -2.7031173 -0.2215377 0.2015967 -0.1762256 -2.5444705 0.1324229 0.1247684 0.2489184 -2.6566109 20 S -3.1030040 -0.1712168 0.2628157 -0.0715498 -1.6955128 -0.4662122 0.3930265 -0.3832114 -3.0203412 21 S -3.1030040 -0.1712168 -0.2628157 -0.0715498 -1.6955128 0.4662122 -0.3930265 0.3832114 -3.0203412 22 S -2.7031173 0.2215377 0.2015967 0.1762256 -2.5444705 -0.1324229 0.1247684 -0.2489184 -2.6566109 23 S -1.6955128 0.0715498 -0.4662122 0.1712168 -3.1030040 -0.2628157 -0.3832114 -0.3930265 -3.0203412 24 S -1.6955128 0.0715498 0.4662122 0.1712168 -3.1030040 0.2628157 0.3832114 0.3930265 -3.0203412 25 Y 3.9481995 -0.2820338 0.0532741 -0.2780783 3.6712822 0.0176540 -0.0115902 0.0972330 3.6977192 26 Y 3.9481995 -0.2820338 -0.0532741 -0.2780783 3.6712822 -0.0176540 0.0115902 -0.0972330 3.6977192 27 Y 3.6135440 0.0948934 -0.0000000 -0.2605849 3.8962687 -0.0000000 -0.0000000 0.0000000 4.1841412 28 Y 4.2206033 0.0000000 -0.0000000 0.0000000 4.1185050 -0.6788922 -0.0000000 -0.4783451 3.9715804 29 Y 3.9481995 0.2820338 0.0532741 0.2780783 3.6712822 -0.0176540 -0.0115902 -0.0972330 3.6977192 30 Y 3.6135440 -0.0948934 -0.0000000 0.2605849 3.8962687 -0.0000000 -0.0000000 0.0000000 4.1841412 31 Y 4.2206033 0.0000000 -0.0000000 0.0000000 4.1185050 0.6788922 -0.0000000 0.4783451 3.9715804 32 Y 3.9481995 0.2820338 -0.0532741 0.2780783 3.6712822 0.0176540 0.0115902 0.0972330 3.6977192 33 Y 3.6712822 -0.2780783 0.0176540 -0.2820338 3.9481995 0.0532741 0.0972330 -0.0115902 3.6977192 34 Y 3.8962687 -0.2605849 -0.0000000 0.0948934 3.6135440 -0.0000000 -0.0000000 0.0000000 4.1841412 35 Y 4.1185050 0.0000000 -0.6788922 0.0000000 4.2206033 -0.0000000 -0.4783451 0.0000000 3.9715804 36 Y 4.1185050 0.0000000 0.6788922 0.0000000 4.2206033 -0.0000000 0.4783451 0.0000000 3.9715804 37 Y 3.6712822 -0.2780783 -0.0176540 -0.2820338 3.9481995 -0.0532741 -0.0972330 0.0115902 3.6977192 38 Y 3.8962687 0.2605849 -0.0000000 -0.0948934 3.6135440 -0.0000000 -0.0000000 0.0000000 4.1841412 39 Y 3.6712822 0.2780783 -0.0176540 0.2820338 3.9481995 0.0532741 -0.0972330 -0.0115902 3.6977192 40 Y 3.6712822 0.2780783 0.0176540 0.2820338 3.9481995 -0.0532741 0.0972330 0.0115902 3.6977192 ---------------------------------------------------------------------------- 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[ 2, 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[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 51, 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[ 52, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:22:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:22:03]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.099738345000000 4.099738345000000 12.274473520000001 b 4.099738345000000 -4.099738345000000 12.274473520000001 c 4.099738345000000 4.099738345000000 -12.274473520000001 Atomic positions (fractional): 1 S 0.74359152020753 0.49677299580911 0.10757508409031 32.065 2 S 0.17693518017498 0.28655680991485 0.25368495009372 32.065 3 S 0.38919791171880 0.63601643611721 0.89242491590969 32.065 4 S 0.36080208828120 0.75322700419089 0.74681852439842 32.065 5 S 0.00640847979248 0.61398356388279 0.25318147560158 32.065 6 S 0.03287185982113 0.92325023008126 0.74631504990628 32.065 7 S 0.40690695257381 0.15419760565300 0.09392413931888 32.065 8 S 0.71712814017887 0.96344319008515 0.39037837026013 32.065 9 S 0.84580239434700 0.93972653366588 0.25270934692081 32.065 10 S 0.06027346633412 0.31298281325493 0.90607586068112 32.065 11 S 0.57306481982502 0.32674976991874 0.60962162973987 32.065 12 S 0.03655680991485 0.42693518017498 0.75368495009372 32.065 13 S 0.67325023008126 0.28287185982113 0.24631504990628 32.065 14 S 0.68701718674507 0.59309304742619 0.74729065307919 32.065 15 S 0.07674976991874 0.82306481982502 0.10962162973987 32.065 16 S 0.38601643611721 0.63919791171880 0.39242491590969 32.065 17 S 0.50322700419089 0.61080208828120 0.24681852439842 32.065 18 S 0.71344319008515 0.96712814017887 0.89037837026013 32.065 19 S 0.24677299580911 0.99359152020752 0.60757508409031 32.065 20 S 0.68972653366588 0.09580239434700 0.75270934692081 32.065 21 S 0.34309304742619 0.93701718674507 0.24729065307919 32.065 22 S 0.36398356388279 0.25640847979248 0.75318147560158 32.065 23 S 0.06298281325493 0.31027346633412 0.40607586068112 32.065 24 S 0.90419760565300 0.65690695257381 0.59392413931888 32.065 25 Y 0.40271889399130 0.28090275876103 0.60522207223491 88.906 26 Y 0.67568068652612 0.79749682175638 0.39477792776509 88.906 27 Y 0.08415002231639 0.58415002231639 0.50000000000000 88.906 28 Y 0.37500000000000 0.00713662118243 0.13213662118243 88.906 29 Y 0.07431931347388 0.96909724123897 0.62181613523027 88.906 30 Y 0.66584997768361 0.66584997768361 0.00000000000000 88.906 31 Y 0.87500000000000 0.24286337881757 0.86786337881757 88.906 32 Y 0.34728110600870 0.45250317824362 0.37818386476973 88.906 33 Y 0.03090275876103 0.65271889399130 0.10522207223491 88.906 34 Y 0.33415002231639 0.33415002231639 0.00000000000000 88.906 35 Y 0.75713662118243 0.62500000000000 0.63213662118243 88.906 36 Y 0.99286337881757 0.12500000000000 0.36786337881757 88.906 37 Y 0.54749682175638 0.92568068652612 0.89477792776509 88.906 38 Y 0.41584997768361 0.91584997768361 0.50000000000000 88.906 39 Y 0.71909724123897 0.32431931347388 0.12181613523027 88.906 40 Y 0.20250317824362 0.59728110600870 0.87818386476973 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.199476690000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.199476690000001 0.000000000000000 c 0.000000000000000 0.000000000000000 24.548947040000002 Atomic positions (fractional): 1 S 0.43037827984595 0.67719680424436 0.06639471596316 32.065 > 1 2 S 0.18165328991679 0.07203166017692 0.10490351999806 32.065 > 2 3 S 0.56962172015405 0.32280319575564 0.06639471596316 32.065 > 3 4 S 0.56962172015405 0.17719680424436 0.18360528403684 32.065 > 4 5 S 0.43037827984595 0.82280319575564 0.18360528403684 32.065 > 5 6 S 0.81834671008321 0.92796833982308 0.10490351999806 32.065 > 6 7 S 0.92060739619904 0.17331674311985 0.23359020945397 32.065 > 7 8 S 0.81834671008321 0.57203166017692 0.14509648000194 32.065 > 8 9 S 0.67331674311985 0.57939260380096 0.26640979054603 32.065 > 9 10 S 0.07939260380096 0.82668325688015 0.23359020945397 32.065 > 10 11 S 0.18165328991679 0.42796833982308 0.14509648000194 32.065 > 11 12 S 0.07203166017692 0.68165328991679 0.35490351999805 32.065 > 12 13 S 0.92796833982308 0.31834671008321 0.35490351999805 32.065 > 13 14 S 0.32668325688015 0.42060739619904 0.26640979054603 32.065 > 14 15 S 0.42796833982308 0.68165328991679 0.39509648000195 32.065 > 15 16 S 0.32280319575564 0.06962172015405 0.31639471596316 32.065 > 16 17 S 0.17719680424436 0.06962172015405 0.43360528403684 32.065 > 17 18 S 0.57203166017692 0.31834671008321 0.39509648000195 32.065 > 18 19 S 0.67719680424436 0.93037827984595 0.31639471596316 32.065 > 19 20 S 0.07939260380096 0.67331674311985 0.01640979054603 32.065 > 20 21 S 0.92060739619904 0.32668325688015 0.01640979054603 32.065 > 21 22 S 0.82280319575564 0.93037827984595 0.43360528403684 32.065 > 22 23 S 0.82668325688015 0.57939260380096 0.48359020945397 32.065 > 23 24 S 0.17331674311985 0.42060739619904 0.48359020945397 32.065 > 24 25 S 0.93037827984595 0.17719680424436 0.56639471596316 32.065 > 1 26 S 0.68165328991679 0.57203166017692 0.60490351999806 32.065 > 2 27 S 0.06962172015405 0.82280319575564 0.56639471596316 32.065 > 3 28 S 0.06962172015405 0.67719680424436 0.68360528403684 32.065 > 4 29 S 0.93037827984595 0.32280319575564 0.68360528403684 32.065 > 5 30 S 0.31834671008321 0.42796833982308 0.60490351999806 32.065 > 6 31 S 0.42060739619904 0.67331674311985 0.73359020945397 32.065 > 7 32 S 0.31834671008321 0.07203166017692 0.64509648000194 32.065 > 8 33 S 0.17331674311985 0.07939260380096 0.76640979054603 32.065 > 9 34 S 0.57939260380096 0.32668325688015 0.73359020945397 32.065 > 10 35 S 0.68165328991679 0.92796833982308 0.64509648000194 32.065 > 11 36 S 0.57203166017692 0.18165328991679 0.85490351999806 32.065 > 12 37 S 0.42796833982308 0.81834671008321 0.85490351999806 32.065 > 13 38 S 0.82668325688015 0.92060739619904 0.76640979054603 32.065 > 14 39 S 0.92796833982308 0.18165328991679 0.89509648000194 32.065 > 15 40 S 0.82280319575564 0.56962172015405 0.81639471596316 32.065 > 16 41 S 0.67719680424436 0.56962172015405 0.93360528403684 32.065 > 17 42 S 0.07203166017692 0.81834671008321 0.89509648000194 32.065 > 18 43 S 0.17719680424436 0.43037827984595 0.81639471596316 32.065 > 19 44 S 0.57939260380096 0.17331674311985 0.51640979054603 32.065 > 20 45 S 0.42060739619904 0.82668325688015 0.51640979054603 32.065 > 21 46 S 0.32280319575564 0.43037827984595 0.93360528403684 32.065 > 22 47 S 0.32668325688015 0.07939260380096 0.98359020945397 32.065 > 23 48 S 0.67331674311985 0.92060739619904 0.98359020945397 32.065 > 24 49 Y 0.24170296850232 0.36351910373259 0.03919979025871 88.906 > 49 50 Y 0.75829703149768 0.63648089626741 0.03919979025871 88.906 > 50 51 Y 0.50000000000000 0.00000000000000 0.08415002231639 88.906 > 51 52 Y 0.88213662118243 0.25000000000000 0.12500000000000 88.906 > 52 53 Y 0.75829703149768 0.86351910373259 0.21080020974129 88.906 > 53 54 Y 0.50000000000000 0.50000000000000 0.16584997768362 88.906 > 54 55 Y 0.11786337881757 0.75000000000000 0.12500000000000 88.906 > 55 56 Y 0.24170296850232 0.13648089626741 0.21080020974129 88.906 > 56 57 Y 0.36351910373259 0.74170296850232 0.28919979025871 88.906 > 57 58 Y 0.00000000000000 0.00000000000000 0.33415002231639 88.906 > 58 59 Y 0.25000000000000 0.38213662118243 0.37500000000000 88.906 > 59 60 Y 0.75000000000000 0.61786337881757 0.37500000000000 88.906 > 60 61 Y 0.63648089626741 0.25829703149768 0.28919979025871 88.906 > 61 62 Y 0.50000000000000 0.00000000000000 0.41584997768361 88.906 > 62 63 Y 0.86351910373259 0.25829703149768 0.46080020974129 88.906 > 63 64 Y 0.13648089626741 0.74170296850232 0.46080020974129 88.906 > 64 65 Y 0.74170296850232 0.86351910373259 0.53919979025871 88.906 > 49 66 Y 0.25829703149768 0.13648089626741 0.53919979025871 88.906 > 50 67 Y 0.00000000000000 0.50000000000000 0.58415002231639 88.906 > 51 68 Y 0.38213662118243 0.75000000000000 0.62500000000000 88.906 > 52 69 Y 0.25829703149768 0.36351910373259 0.71080020974129 88.906 > 53 70 Y 0.00000000000000 0.00000000000000 0.66584997768361 88.906 > 54 71 Y 0.61786337881757 0.25000000000000 0.62500000000000 88.906 > 55 72 Y 0.74170296850232 0.63648089626741 0.71080020974129 88.906 > 56 73 Y 0.86351910373259 0.24170296850232 0.78919979025871 88.906 > 57 74 Y 0.50000000000000 0.50000000000000 0.83415002231639 88.906 > 58 75 Y 0.75000000000000 0.88213662118243 0.87500000000000 88.906 > 59 76 Y 0.25000000000000 0.11786337881757 0.87500000000000 88.906 > 60 77 Y 0.13648089626741 0.75829703149768 0.78919979025871 88.906 > 61 78 Y 0.00000000000000 0.50000000000000 0.91584997768361 88.906 > 62 79 Y 0.36351910373259 0.75829703149768 0.96080020974129 88.906 > 63 80 Y 0.63648089626741 0.24170296850232 0.96080020974129 88.906 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.6614596 0.0000000 0.0000000 0.0000000 8.6614596 0.0000000 0.0000000 0.0000000 8.6731884 -------------------------- Born effective charges -------------------------- 1 S -2.5444705 -0.1762256 0.1324229 -0.2215377 -2.7031173 0.2015967 0.2489184 0.1247684 -2.6566109 2 S -2.7000714 0.2079852 0.2149409 0.4020401 -2.7977662 0.2172056 0.2761258 0.4024274 -2.0986279 3 S -2.5444705 -0.1762256 -0.1324229 -0.2215377 -2.7031173 -0.2015967 -0.2489184 -0.1247684 -2.6566109 4 S -2.5444705 0.1762256 0.1324229 0.2215377 -2.7031173 -0.2015967 0.2489184 -0.1247684 -2.6566109 5 S -2.5444705 0.1762256 -0.1324229 0.2215377 -2.7031173 0.2015967 -0.2489184 0.1247684 -2.6566109 6 S -2.7000714 0.2079852 -0.2149409 0.4020401 -2.7977662 -0.2172056 -0.2761258 -0.4024274 -2.0986279 7 S -3.1030040 0.1712168 0.2628157 0.0715498 -1.6955128 0.4662122 0.3930265 0.3832114 -3.0203412 8 S -2.7000714 -0.2079852 0.2149409 -0.4020401 -2.7977662 -0.2172056 0.2761258 -0.4024274 -2.0986279 9 S -1.6955128 -0.0715498 -0.4662122 -0.1712168 -3.1030040 0.2628157 -0.3832114 0.3930265 -3.0203412 10 S -3.1030040 0.1712168 -0.2628157 0.0715498 -1.6955128 -0.4662122 -0.3930265 -0.3832114 -3.0203412 11 S -2.7000714 -0.2079852 -0.2149409 -0.4020401 -2.7977662 0.2172056 -0.2761258 0.4024274 -2.0986279 12 S -2.7977662 0.4020401 0.2172056 0.2079852 -2.7000714 0.2149409 0.4024274 0.2761258 -2.0986279 13 S -2.7977662 0.4020401 -0.2172056 0.2079852 -2.7000714 -0.2149409 -0.4024274 -0.2761258 -2.0986279 14 S -1.6955128 -0.0715498 0.4662122 -0.1712168 -3.1030040 -0.2628157 0.3832114 -0.3930265 -3.0203412 15 S -2.7977662 -0.4020401 0.2172056 -0.2079852 -2.7000714 -0.2149409 0.4024274 -0.2761258 -2.0986279 16 S -2.7031173 -0.2215377 -0.2015967 -0.1762256 -2.5444705 -0.1324229 -0.1247684 -0.2489184 -2.6566109 17 S -2.7031173 0.2215377 -0.2015967 0.1762256 -2.5444705 0.1324229 -0.1247684 0.2489184 -2.6566109 18 S -2.7977662 -0.4020401 -0.2172056 -0.2079852 -2.7000714 0.2149409 -0.4024274 0.2761258 -2.0986279 19 S -2.7031173 -0.2215377 0.2015967 -0.1762256 -2.5444705 0.1324229 0.1247684 0.2489184 -2.6566109 20 S -3.1030040 -0.1712168 0.2628157 -0.0715498 -1.6955128 -0.4662122 0.3930265 -0.3832114 -3.0203412 21 S -3.1030040 -0.1712168 -0.2628157 -0.0715498 -1.6955128 0.4662122 -0.3930265 0.3832114 -3.0203412 22 S -2.7031173 0.2215377 0.2015967 0.1762256 -2.5444705 -0.1324229 0.1247684 -0.2489184 -2.6566109 23 S -1.6955128 0.0715498 -0.4662122 0.1712168 -3.1030040 -0.2628157 -0.3832114 -0.3930265 -3.0203412 24 S -1.6955128 0.0715498 0.4662122 0.1712168 -3.1030040 0.2628157 0.3832114 0.3930265 -3.0203412 25 Y 3.9481995 -0.2820338 0.0532741 -0.2780783 3.6712822 0.0176540 -0.0115902 0.0972330 3.6977192 26 Y 3.9481995 -0.2820338 -0.0532741 -0.2780783 3.6712822 -0.0176540 0.0115902 -0.0972330 3.6977192 27 Y 3.6135440 0.0948934 -0.0000000 -0.2605849 3.8962687 -0.0000000 -0.0000000 0.0000000 4.1841412 28 Y 4.2206033 0.0000000 -0.0000000 0.0000000 4.1185050 -0.6788922 -0.0000000 -0.4783451 3.9715804 29 Y 3.9481995 0.2820338 0.0532741 0.2780783 3.6712822 -0.0176540 -0.0115902 -0.0972330 3.6977192 30 Y 3.6135440 -0.0948934 -0.0000000 0.2605849 3.8962687 -0.0000000 -0.0000000 0.0000000 4.1841412 31 Y 4.2206033 0.0000000 -0.0000000 0.0000000 4.1185050 0.6788922 -0.0000000 0.4783451 3.9715804 32 Y 3.9481995 0.2820338 -0.0532741 0.2780783 3.6712822 0.0176540 0.0115902 0.0972330 3.6977192 33 Y 3.6712822 -0.2780783 0.0176540 -0.2820338 3.9481995 0.0532741 0.0972330 -0.0115902 3.6977192 34 Y 3.8962687 -0.2605849 -0.0000000 0.0948934 3.6135440 -0.0000000 -0.0000000 0.0000000 4.1841412 35 Y 4.1185050 0.0000000 -0.6788922 0.0000000 4.2206033 -0.0000000 -0.4783451 0.0000000 3.9715804 36 Y 4.1185050 0.0000000 0.6788922 0.0000000 4.2206033 -0.0000000 0.4783451 0.0000000 3.9715804 37 Y 3.6712822 -0.2780783 -0.0176540 -0.2820338 3.9481995 -0.0532741 -0.0972330 0.0115902 3.6977192 38 Y 3.8962687 0.2605849 -0.0000000 -0.0948934 3.6135440 -0.0000000 -0.0000000 0.0000000 4.1841412 39 Y 3.6712822 0.2780783 -0.0176540 0.2820338 3.9481995 0.0532741 -0.0972330 -0.0115902 3.6977192 40 Y 3.6712822 0.2780783 0.0176540 0.2820338 3.9481995 -0.0532741 0.0972330 0.0115902 3.6977192 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 2 6 12 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 2 2 0 ] 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: 0.44, Number of G-points: 303, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/26) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.104 ( 0.000 0.000 0.000) 0.000 2.104 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.482 ( 0.000 0.000 0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 2.697 ( 0.000 -0.000 0.000) 0.000 2.725 ( 0.000 0.000 0.000) 0.000 2.838 ( 0.000 0.000 0.000) 0.000 2.948 ( 0.000 0.000 0.000) 0.000 3.049 ( 0.000 0.000 0.000) 0.000 3.049 ( 0.000 0.000 0.000) 0.000 3.102 ( -0.000 -0.000 0.000) 0.000 3.106 ( 0.000 0.000 0.000) 0.000 3.167 ( 0.000 -0.000 0.000) 0.000 3.281 ( 0.000 0.000 0.000) 0.000 3.354 ( 0.000 0.000 0.000) 0.000 3.354 ( 0.000 0.000 0.000) 0.000 3.407 ( 0.000 0.000 0.000) 0.000 3.416 ( -0.000 -0.000 0.000) 0.000 3.416 ( 0.000 -0.000 0.000) 0.000 3.732 ( 0.000 0.000 0.000) 0.000 3.732 ( 0.000 -0.000 0.000) 0.000 3.778 ( 0.000 0.000 0.000) 0.000 3.778 ( 0.000 0.000 0.000) 0.000 4.030 ( 0.000 0.000 0.000) 0.000 4.045 ( 0.000 0.000 0.000) 0.000 4.115 ( 0.000 0.000 0.000) 0.000 4.293 ( 0.000 0.000 0.000) 0.000 4.293 ( 0.000 0.000 0.000) 0.000 4.316 ( 0.000 0.000 0.000) 0.000 4.441 ( 0.000 0.000 0.000) 0.000 4.441 ( -0.000 -0.000 0.000) 0.000 4.566 ( -0.000 -0.000 0.000) 0.000 4.578 ( 0.000 0.000 0.000) 0.000 4.622 ( 0.000 0.000 0.000) 0.000 4.760 ( 0.000 0.000 0.000) 0.000 4.760 ( 0.000 0.000 0.000) 0.000 4.868 ( -0.000 0.000 0.000) 0.000 4.884 ( -0.000 -0.000 0.000) 0.000 4.884 ( 0.000 0.000 0.000) 0.000 4.973 ( 0.000 0.000 0.000) 0.000 4.973 ( 0.000 0.000 0.000) 0.000 5.050 ( -0.000 -0.000 0.000) 0.000 5.050 ( 0.000 -0.000 0.000) 0.000 5.083 ( 0.000 0.000 0.000) 0.000 5.091 ( -0.000 -0.000 0.000) 0.000 5.178 ( 0.000 0.000 0.000) 0.000 5.368 ( -0.000 -0.000 0.000) 0.000 5.527 ( 0.000 0.000 0.000) 0.000 5.711 ( 0.000 0.000 0.000) 0.000 5.728 ( -0.000 -0.000 0.000) 0.000 5.800 ( 0.000 -0.000 0.000) 0.000 5.853 ( 0.000 0.000 0.000) 0.000 5.853 ( 0.000 0.000 0.000) 0.000 6.072 ( 0.000 0.000 0.000) 0.000 6.088 ( -0.000 0.000 0.000) 0.000 6.088 ( 0.000 0.000 0.000) 0.000 6.246 ( -0.000 -0.000 0.000) 0.000 6.246 ( 0.000 0.000 0.000) 0.000 6.520 ( 0.000 0.000 0.000) 0.000 6.533 ( 0.000 0.000 0.000) 0.000 6.533 ( 0.000 0.000 0.000) 0.000 6.576 ( -0.000 -0.000 0.000) 0.000 6.576 ( 0.000 0.000 0.000) 0.000 6.800 ( -0.000 0.000 0.000) 0.000 6.812 ( 0.000 0.000 0.000) 0.000 6.821 ( -0.000 0.000 0.000) 0.000 6.847 ( -0.000 -0.000 0.000) 0.000 6.847 ( 0.000 0.000 0.000) 0.000 6.931 ( 0.000 0.000 0.000) 0.000 6.963 ( -0.000 -0.000 0.000) 0.000 6.963 ( 0.000 0.000 0.000) 0.000 7.128 ( 0.000 0.000 0.000) 0.000 7.128 ( -0.000 -0.000 0.000) 0.000 7.153 ( 0.000 -0.000 0.000) 0.000 7.181 ( -0.000 -0.000 0.000) 0.000 7.314 ( 0.000 -0.000 0.000) 0.000 7.398 ( 0.000 0.000 0.000) 0.000 7.398 ( 0.000 0.000 0.000) 0.000 7.428 ( -0.000 -0.000 0.000) 0.000 7.492 ( 0.000 0.000 0.000) 0.000 7.513 ( 0.000 0.000 0.000) 0.000 7.513 ( 0.000 0.000 0.000) 0.000 7.588 ( 0.000 0.000 0.000) 0.000 7.614 ( 0.000 0.000 0.000) 0.000 7.618 ( 0.000 0.000 0.000) 0.000 7.618 ( 0.000 0.000 0.000) 0.000 7.673 ( -0.000 -0.000 0.000) 0.000 8.025 ( 0.000 0.000 0.000) 0.000 8.025 ( 0.000 0.000 0.000) 0.000 8.036 ( -0.000 -0.000 0.000) 0.000 8.202 ( 0.000 0.000 0.000) 0.000 8.372 ( 0.000 0.000 0.000) 0.000 8.390 ( 0.000 0.000 0.000) 0.000 8.390 ( 0.000 0.000 0.000) 0.000 8.406 ( 0.000 0.000 0.000) 0.000 8.519 ( 0.000 0.000 0.000) 0.000 8.574 ( 0.000 0.000 0.000) 0.000 8.708 ( 0.000 0.000 0.000) 0.000 8.849 ( 0.000 0.000 0.000) 0.000 9.025 ( 0.000 0.000 0.000) 0.000 9.082 ( -0.000 0.000 0.000) 0.000 9.082 ( 0.000 0.000 0.000) 0.000 9.104 ( -0.000 -0.000 0.000) 0.000 9.135 ( -0.000 -0.000 0.000) 0.000 9.146 ( 0.000 0.000 0.000) 0.000 9.194 ( 0.000 0.000 0.000) 0.000 9.194 ( 0.000 0.000 0.000) 0.000 9.340 ( -0.000 -0.000 0.000) 0.000 9.409 ( 0.000 0.000 0.000) 0.000 9.411 ( 0.000 0.000 0.000) 0.000 9.411 ( 0.000 0.000 0.000) 0.000 9.425 ( -0.000 0.000 0.000) 0.000 9.773 ( 0.000 0.000 0.000) 0.000 9.960 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/26) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( -0.000 -0.000 -0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 1.815 ( 0.000 0.000 0.000) 0.000 1.930 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 2.222 ( 0.000 0.000 0.000) 0.000 2.386 ( 0.000 0.000 0.000) 0.000 2.435 ( 0.000 0.000 0.000) 0.000 2.474 ( 0.000 0.000 0.000) 0.000 2.518 ( 0.000 0.000 -0.000) 0.000 2.698 ( -0.000 -0.000 -0.000) 0.000 2.741 ( 0.000 0.000 0.000) 0.000 2.891 ( 0.000 0.000 -0.000) 0.000 2.917 ( 0.000 0.000 0.000) 0.000 2.991 ( 0.000 0.000 -0.000) 0.000 2.999 ( 0.000 0.000 0.000) 0.000 3.165 ( -0.000 -0.000 0.000) 0.000 3.320 ( 0.000 0.000 0.000) 0.000 3.388 ( 0.000 0.000 -0.000) 0.000 3.395 ( 0.000 0.000 0.000) 0.000 3.419 ( -0.000 -0.000 -0.000) 0.000 3.497 ( -0.000 0.000 0.000) 0.000 3.584 ( 0.000 0.000 -0.000) 0.000 3.666 ( 0.000 0.000 0.000) 0.000 3.675 ( 0.000 0.000 -0.000) 0.000 3.726 ( 0.000 0.000 0.000) 0.000 3.868 ( 0.000 0.000 0.000) 0.000 3.913 ( 0.000 0.000 0.000) 0.000 3.928 ( 0.000 0.000 0.000) 0.000 4.016 ( -0.000 0.000 0.000) 0.000 4.030 ( -0.000 -0.000 0.000) 0.000 4.063 ( 0.000 0.000 -0.000) 0.000 4.195 ( 0.000 0.000 0.000) 0.000 4.307 ( 0.000 0.000 0.000) 0.000 4.339 ( 0.000 0.000 0.000) 0.000 4.408 ( 0.000 0.000 -0.000) 0.000 4.491 ( 0.000 0.000 0.000) 0.000 4.522 ( 0.000 0.000 0.000) 0.000 4.566 ( -0.000 -0.000 0.000) 0.000 4.599 ( 0.000 0.000 0.000) 0.000 4.650 ( 0.000 0.000 0.000) 0.000 4.759 ( 0.000 0.000 0.000) 0.000 4.796 ( -0.000 -0.000 0.000) 0.000 4.796 ( 0.000 0.000 -0.000) 0.000 4.850 ( -0.000 -0.000 -0.000) 0.000 4.902 ( 0.000 0.000 0.000) 0.000 4.919 ( 0.000 0.000 0.000) 0.000 4.956 ( 0.000 0.000 0.000) 0.000 5.080 ( 0.000 0.000 0.000) 0.000 5.153 ( 0.000 0.000 0.000) 0.000 5.311 ( 0.000 0.000 -0.000) 0.000 5.316 ( -0.000 -0.000 0.000) 0.000 5.389 ( 0.000 0.000 0.000) 0.000 5.557 ( 0.000 0.000 0.000) 0.000 5.712 ( 0.000 0.000 0.000) 0.000 5.744 ( -0.000 0.000 0.000) 0.000 5.754 ( 0.000 0.000 0.000) 0.000 5.768 ( 0.000 -0.000 -0.000) 0.000 5.841 ( 0.000 0.000 0.000) 0.000 5.859 ( -0.000 -0.000 -0.000) 0.000 5.952 ( 0.000 0.000 0.000) 0.000 5.989 ( 0.000 0.000 0.000) 0.000 6.077 ( 0.000 0.000 0.000) 0.000 6.117 ( 0.000 0.000 0.000) 0.000 6.150 ( 0.000 0.000 0.000) 0.000 6.257 ( 0.000 0.000 0.000) 0.000 6.411 ( 0.000 0.000 0.000) 0.000 6.428 ( 0.000 0.000 0.000) 0.000 6.485 ( 0.000 0.000 0.000) 0.000 6.544 ( -0.000 -0.000 -0.000) 0.000 6.593 ( 0.000 0.000 0.000) 0.000 6.720 ( 0.000 0.000 0.000) 0.000 6.776 ( 0.000 0.000 0.000) 0.000 6.837 ( 0.000 0.000 0.000) 0.000 6.879 ( 0.000 0.000 0.000) 0.000 7.025 ( 0.000 0.000 0.000) 0.000 7.063 ( -0.000 -0.000 0.000) 0.000 7.067 ( 0.000 0.000 -0.000) 0.000 7.098 ( 0.000 0.000 0.000) 0.000 7.122 ( 0.000 0.000 0.000) 0.000 7.175 ( 0.000 0.000 0.000) 0.000 7.320 ( 0.000 0.000 0.000) 0.000 7.367 ( 0.000 0.000 -0.000) 0.000 7.377 ( -0.000 -0.000 0.000) 0.000 7.437 ( 0.000 0.000 0.000) 0.000 7.448 ( -0.000 0.000 0.000) 0.000 7.519 ( 0.000 0.000 0.000) 0.000 7.683 ( 0.000 0.000 0.000) 0.000 7.803 ( 0.000 0.000 0.000) 0.000 7.884 ( 0.000 0.000 0.000) 0.000 7.986 ( 0.000 0.000 0.000) 0.000 8.090 ( 0.000 0.000 0.000) 0.000 8.179 ( 0.000 0.000 -0.000) 0.000 8.193 ( 0.000 0.000 0.000) 0.000 8.276 ( 0.000 0.000 0.000) 0.000 8.316 ( 0.000 0.000 0.000) 0.000 8.432 ( 0.000 0.000 -0.000) 0.000 8.475 ( 0.000 0.000 0.000) 0.000 8.477 ( -0.000 -0.000 -0.000) 0.000 8.511 ( 0.000 -0.000 -0.000) 0.000 8.561 ( 0.000 0.000 0.000) 0.000 8.582 ( -0.000 -0.000 -0.000) 0.000 8.680 ( 0.000 0.000 0.000) 0.000 8.776 ( 0.000 0.000 0.000) 0.000 8.854 ( 0.000 0.000 -0.000) 0.000 8.904 ( 0.000 0.000 0.000) 0.000 8.970 ( 0.000 0.000 0.000) 0.000 9.004 ( 0.000 0.000 0.000) 0.000 9.045 ( 0.000 0.000 0.000) 0.000 9.118 ( 0.000 0.000 0.000) 0.000 9.177 ( 0.000 0.000 0.000) 0.000 9.192 ( -0.000 -0.000 -0.000) 0.000 9.352 ( 0.000 0.000 0.000) 0.000 9.396 ( 0.000 0.000 0.000) 0.000 9.472 ( 0.000 0.000 0.000) 0.000 9.539 ( 0.000 0.000 0.000) 0.000 9.565 ( 0.000 0.000 0.000) 0.000 9.660 ( 0.000 0.000 0.000) 0.000 9.736 ( 0.000 0.000 0.000) 0.000 9.760 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 3 (3/26) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 20.313 20.313 0.000) 28.727 0.885 ( 20.606 20.606 0.000) 29.142 1.409 ( 31.739 31.739 0.000) 44.886 1.960 ( -1.254 -1.254 0.000) 1.773 2.165 ( -0.503 -0.503 0.000) 0.711 2.203 ( 4.038 4.038 0.000) 5.710 2.377 ( 4.158 4.158 0.000) 5.880 2.477 ( 0.242 0.242 0.000) 0.342 2.566 ( -3.020 -3.020 0.000) 4.271 2.629 ( -3.968 -3.968 0.000) 5.611 2.665 ( -0.503 -0.503 0.000) 0.711 2.760 ( -1.681 -1.681 0.000) 2.378 2.778 ( 8.353 8.353 0.000) 11.813 2.821 ( -2.415 -2.415 0.000) 3.415 2.974 ( -0.696 -0.696 0.000) 0.984 3.045 ( -2.847 -2.847 0.000) 4.027 3.073 ( 2.013 2.013 0.000) 2.847 3.127 ( -1.770 -1.770 0.000) 2.503 3.211 ( -0.880 -0.880 0.000) 1.245 3.220 ( -0.354 -0.354 0.000) 0.501 3.369 ( 1.835 1.835 0.000) 2.595 3.442 ( 2.855 2.855 0.000) 4.037 3.480 ( 3.623 3.623 0.000) 5.124 3.594 ( 6.195 6.195 0.000) 8.762 3.684 ( 6.169 6.169 0.000) 8.724 3.726 ( 1.975 1.975 0.000) 2.793 3.816 ( 3.386 3.386 0.000) 4.788 3.847 ( 3.028 3.028 0.000) 4.282 3.932 ( 6.775 6.775 0.000) 9.581 4.001 ( -2.916 -2.916 0.000) 4.124 4.068 ( 1.487 1.487 0.000) 2.103 4.213 ( 0.711 0.711 0.000) 1.005 4.214 ( -1.072 -1.072 0.000) 1.515 4.267 ( 3.463 3.463 0.000) 4.898 4.335 ( -1.796 -1.796 0.000) 2.539 4.423 ( -1.476 -1.476 0.000) 2.088 4.448 ( 1.517 1.517 0.000) 2.145 4.560 ( -0.662 -0.662 0.000) 0.936 4.570 ( -2.400 -2.400 0.000) 3.394 4.661 ( 1.799 1.799 0.000) 2.544 4.726 ( 0.130 0.130 0.000) 0.184 4.824 ( -4.478 -4.478 0.000) 6.333 4.872 ( 0.237 0.237 0.000) 0.335 4.893 ( -0.341 -0.341 0.000) 0.482 4.908 ( -1.197 -1.197 0.000) 1.693 4.931 ( -2.064 -2.064 0.000) 2.918 4.961 ( -0.344 -0.344 0.000) 0.487 5.007 ( -1.421 -1.421 0.000) 2.009 5.070 ( -1.288 -1.288 0.000) 1.822 5.110 ( 1.167 1.167 0.000) 1.650 5.148 ( 1.272 1.272 0.000) 1.798 5.215 ( 0.435 0.435 0.000) 0.615 5.441 ( 2.171 2.171 0.000) 3.070 5.557 ( 0.184 0.184 0.000) 0.261 5.581 ( -3.502 -3.502 0.000) 4.952 5.673 ( -1.810 -1.810 0.000) 2.560 5.806 ( -1.234 -1.234 0.000) 1.745 5.836 ( 1.118 1.118 0.000) 1.581 5.978 ( 1.306 1.306 0.000) 1.847 6.004 ( -4.390 -4.390 0.000) 6.208 6.081 ( -0.590 -0.590 0.000) 0.835 6.175 ( -1.702 -1.702 0.000) 2.407 6.196 ( -2.954 -2.954 0.000) 4.178 6.224 ( -0.324 -0.324 0.000) 0.459 6.256 ( -8.622 -8.622 0.000) 12.194 6.349 ( -7.296 -7.296 0.000) 10.319 6.403 ( -5.705 -5.705 0.000) 8.068 6.461 ( -4.762 -4.762 0.000) 6.735 6.570 ( -5.183 -5.183 0.000) 7.330 6.615 ( -7.672 -7.672 0.000) 10.849 6.672 ( -5.368 -5.368 0.000) 7.591 6.729 ( -8.456 -8.456 0.000) 11.958 6.790 ( -2.671 -2.671 0.000) 3.777 6.811 ( -5.283 -5.283 0.000) 7.472 6.872 ( -3.898 -3.898 0.000) 5.513 6.963 ( -1.100 -1.100 0.000) 1.555 7.000 ( 3.596 3.596 0.000) 5.085 7.107 ( -2.149 -2.149 0.000) 3.040 7.120 ( -0.711 -0.711 0.000) 1.005 7.161 ( -1.400 -1.400 0.000) 1.980 7.207 ( -1.220 -1.220 0.000) 1.725 7.278 ( -1.232 -1.232 0.000) 1.742 7.416 ( 0.486 0.486 0.000) 0.688 7.424 ( -2.863 -2.863 0.000) 4.049 7.473 ( 1.710 1.710 0.000) 2.419 7.492 ( 1.976 1.976 0.000) 2.794 7.563 ( 3.438 3.438 0.000) 4.861 7.628 ( 3.885 3.885 0.000) 5.494 7.814 ( 5.014 5.014 0.000) 7.092 7.819 ( 7.172 7.172 0.000) 10.143 7.835 ( 4.179 4.179 0.000) 5.910 7.922 ( 9.787 9.787 0.000) 13.841 8.067 ( 1.583 1.583 0.000) 2.238 8.087 ( 3.319 3.319 0.000) 4.694 8.213 ( 3.109 3.109 0.000) 4.397 8.227 ( 6.899 6.899 0.000) 9.757 8.351 ( 0.640 0.640 0.000) 0.905 8.370 ( 0.785 0.785 0.000) 1.110 8.444 ( 1.199 1.199 0.000) 1.696 8.482 ( 1.623 1.623 0.000) 2.296 8.599 ( 3.345 3.345 0.000) 4.731 8.670 ( 3.527 3.527 0.000) 4.989 8.733 ( 1.231 1.231 0.000) 1.741 8.818 ( -2.023 -2.023 0.000) 2.860 8.867 ( 0.212 0.212 0.000) 0.300 8.955 ( -3.668 -3.668 0.000) 5.188 8.967 ( -2.563 -2.563 0.000) 3.624 9.047 ( -1.555 -1.555 0.000) 2.199 9.086 ( -0.509 -0.509 0.000) 0.720 9.102 ( -2.321 -2.321 0.000) 3.282 9.243 ( 1.037 1.037 0.000) 1.467 9.259 ( 0.856 0.856 0.000) 1.210 9.312 ( -1.792 -1.792 0.000) 2.534 9.349 ( -1.114 -1.114 0.000) 1.575 9.395 ( 1.379 1.379 0.000) 1.950 9.441 ( 1.231 1.231 0.000) 1.741 9.488 ( 2.249 2.249 0.000) 3.181 9.693 ( -3.339 -3.339 0.000) 4.722 9.843 ( -1.600 -1.600 0.000) 2.262 9.867 ( -3.952 -3.952 0.000) 5.588 ======================= Grid point 4 (4/26) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( -15.200 16.205 -9.395) 24.123 1.455 ( -19.122 9.917 -10.174) 23.822 1.849 ( 0.237 7.012 4.545) 8.360 2.023 ( -5.774 7.305 8.553) 12.644 2.137 ( -0.903 2.443 2.485) 3.600 2.268 ( 2.640 0.329 3.212) 4.171 2.375 ( -1.847 1.728 6.098) 6.602 2.425 ( -5.951 4.906 -7.176) 10.534 2.533 ( 0.695 1.087 -2.469) 2.786 2.579 ( 2.041 0.301 -5.177) 5.573 2.635 ( -0.553 1.062 -1.117) 1.637 2.771 ( 0.277 4.726 -5.038) 6.913 2.819 ( 0.826 -1.611 -1.147) 2.143 2.900 ( -1.151 -2.498 0.584) 2.812 2.991 ( -0.635 -0.116 -0.683) 0.940 3.051 ( -0.619 1.626 -1.238) 2.135 3.087 ( -0.045 4.718 -0.620) 4.758 3.202 ( -3.174 -6.940 -0.388) 7.641 3.240 ( -8.894 2.555 -5.501) 10.765 3.305 ( -3.670 -1.515 -2.697) 4.799 3.463 ( -5.129 0.291 2.188) 5.584 3.483 ( -1.374 2.260 -0.066) 2.646 3.575 ( -1.600 0.580 3.268) 3.685 3.667 ( -5.987 1.712 1.855) 6.497 3.720 ( -1.025 3.965 2.630) 4.867 3.783 ( -3.248 6.845 2.464) 7.968 3.816 ( -1.012 0.256 4.675) 4.790 3.877 ( -0.267 1.956 0.518) 2.041 3.944 ( -1.451 1.280 4.452) 4.854 3.997 ( -2.781 2.254 4.014) 5.378 4.055 ( -4.282 2.224 0.730) 4.880 4.162 ( -2.757 2.380 1.349) 3.884 4.197 ( -0.298 2.495 1.166) 2.770 4.267 ( -3.151 -0.724 2.471) 4.070 4.319 ( 1.509 1.222 0.301) 1.965 4.415 ( -1.314 2.070 -1.524) 2.886 4.463 ( 2.853 0.644 1.755) 3.411 4.535 ( -0.683 -0.422 0.840) 1.161 4.562 ( 3.045 -0.826 -1.511) 3.498 4.632 ( 4.979 -1.142 0.870) 5.182 4.740 ( -0.958 0.014 -3.609) 3.734 4.793 ( 2.232 -0.166 1.402) 2.640 4.812 ( 2.466 -0.742 -0.454) 2.615 4.859 ( 2.682 2.329 -1.201) 3.750 4.899 ( 0.180 0.161 -1.335) 1.357 4.926 ( 1.968 1.664 -1.494) 2.979 4.976 ( 2.856 -0.828 -2.049) 3.611 4.996 ( 1.481 0.810 -0.835) 1.883 5.063 ( -0.553 0.321 -0.485) 0.803 5.152 ( 0.464 0.383 1.161) 1.308 5.205 ( -2.827 -2.587 -3.618) 5.270 5.273 ( -1.774 -3.019 -2.574) 4.346 5.420 ( 2.401 -0.136 2.230) 3.280 5.475 ( -1.555 -2.697 1.996) 3.698 5.649 ( 0.540 -3.223 -2.051) 3.858 5.690 ( 0.730 -5.876 -1.896) 6.217 5.767 ( 1.559 0.071 0.579) 1.665 5.795 ( 0.850 -0.030 2.388) 2.535 5.869 ( 5.044 -0.272 0.326) 5.062 5.966 ( 6.014 -2.683 0.058) 6.585 6.024 ( 2.360 1.227 0.326) 2.680 6.083 ( 2.650 -1.548 -1.416) 3.380 6.098 ( 6.737 0.942 -1.660) 7.002 6.138 ( 3.876 -0.917 -0.217) 3.989 6.181 ( 3.457 0.618 0.487) 3.546 6.280 ( 4.459 -3.914 -1.051) 6.026 6.342 ( 1.193 -10.290 -1.426) 10.457 6.375 ( 1.522 -8.450 0.034) 8.586 6.437 ( 5.281 -3.687 0.337) 6.450 6.474 ( 2.624 -5.782 1.085) 6.442 6.535 ( 4.517 -11.087 0.695) 11.992 6.614 ( 4.646 -7.136 3.255) 9.116 6.690 ( 1.906 -8.268 -0.566) 8.504 6.766 ( 0.325 -7.546 1.460) 7.693 6.843 ( 2.669 -5.916 -2.766) 7.055 6.917 ( 0.928 -5.638 1.804) 5.992 7.003 ( 2.298 -0.424 0.580) 2.407 7.043 ( 0.696 -2.080 2.461) 3.297 7.096 ( -1.117 3.820 -1.997) 4.453 7.177 ( -0.768 -0.591 0.740) 1.219 7.212 ( -1.579 1.371 -3.389) 3.982 7.309 ( -1.588 0.516 -0.781) 1.844 7.381 ( 0.834 4.795 3.289) 5.874 7.426 ( -1.327 1.205 -0.689) 1.920 7.465 ( 0.130 3.262 0.571) 3.314 7.494 ( -1.194 0.825 3.299) 3.604 7.589 ( 2.381 4.343 -0.030) 4.953 7.709 ( -3.632 3.082 -2.921) 5.588 7.870 ( -2.518 4.167 0.637) 4.910 7.942 ( -1.886 4.614 -0.832) 5.053 7.974 ( -5.623 5.572 -0.061) 7.916 8.063 ( -6.419 6.883 1.259) 9.495 8.147 ( -5.274 2.842 1.691) 6.225 8.224 ( -3.148 3.456 -0.211) 4.679 8.266 ( -4.126 4.345 0.066) 5.993 8.325 ( -6.269 3.116 0.017) 7.001 8.402 ( 0.852 0.332 -1.435) 1.702 8.421 ( -3.968 3.163 -1.769) 5.374 8.473 ( -1.956 1.890 0.305) 2.737 8.492 ( -0.705 1.681 -0.144) 1.829 8.600 ( 3.951 0.181 1.092) 4.103 8.679 ( 1.635 2.073 1.349) 2.964 8.725 ( 0.158 0.860 0.895) 1.252 8.823 ( 4.046 -1.281 -2.900) 5.140 8.882 ( -1.412 1.795 -3.818) 4.449 8.923 ( 0.300 -2.701 1.236) 2.986 8.951 ( 3.583 -0.970 -1.856) 4.150 9.014 ( 1.805 -3.042 0.174) 3.541 9.044 ( 2.918 -0.298 -1.029) 3.109 9.105 ( -2.178 -0.118 0.396) 2.217 9.173 ( 3.026 0.342 1.004) 3.206 9.230 ( -0.967 -2.133 1.693) 2.889 9.283 ( 2.018 0.307 -0.505) 2.103 9.378 ( 0.077 -4.099 -0.316) 4.112 9.439 ( -2.602 0.487 -0.614) 2.717 9.512 ( -1.918 1.468 0.053) 2.416 9.534 ( -2.360 0.233 -0.479) 2.419 9.634 ( -2.876 -1.497 1.122) 3.431 9.747 ( 5.751 -0.954 0.673) 5.869 9.806 ( 3.595 -3.895 0.231) 5.305 ======================= Grid point 5 (5/26) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( 17.561 17.561 0.000) 24.835 1.640 ( 16.227 16.227 0.000) 22.949 2.029 ( 3.299 3.299 0.000) 4.665 2.131 ( 2.044 2.044 0.000) 2.891 2.261 ( 5.074 5.074 0.000) 7.176 2.393 ( -0.012 -0.012 0.000) 0.017 2.411 ( -3.481 -3.481 0.000) 4.923 2.450 ( -3.391 -3.391 0.000) 4.796 2.499 ( 1.919 1.919 0.000) 2.714 2.611 ( -0.373 -0.373 0.000) 0.528 2.733 ( 3.568 3.568 0.000) 5.046 2.774 ( -7.040 -7.040 0.000) 9.956 2.805 ( 10.883 10.883 0.000) 15.391 2.825 ( 3.954 3.954 0.000) 5.592 2.930 ( -4.063 -4.063 0.000) 5.746 3.036 ( 4.179 4.179 0.000) 5.910 3.060 ( -2.014 -2.014 0.000) 2.849 3.154 ( -1.968 -1.968 0.000) 2.783 3.267 ( 4.585 4.585 0.000) 6.485 3.290 ( 8.493 8.493 0.000) 12.011 3.536 ( 5.653 5.653 0.000) 7.995 3.583 ( 2.029 2.029 0.000) 2.869 3.618 ( 3.577 3.577 0.000) 5.059 3.720 ( 0.023 0.023 0.000) 0.032 3.790 ( -3.310 -3.310 0.000) 4.680 3.791 ( -0.551 -0.551 0.000) 0.779 3.930 ( 0.028 0.028 0.000) 0.039 3.952 ( 2.841 2.841 0.000) 4.017 4.028 ( 5.034 5.034 0.000) 7.120 4.074 ( 4.745 4.745 0.000) 6.710 4.140 ( -4.009 -4.009 0.000) 5.670 4.194 ( -1.541 -1.541 0.000) 2.180 4.236 ( 1.921 1.921 0.000) 2.717 4.265 ( -0.576 -0.576 0.000) 0.814 4.476 ( 4.161 4.161 0.000) 5.885 4.479 ( 3.369 3.369 0.000) 4.764 4.486 ( -0.427 -0.427 0.000) 0.604 4.526 ( 1.869 1.869 0.000) 2.643 4.554 ( 3.346 3.346 0.000) 4.732 4.607 ( -3.728 -3.728 0.000) 5.272 4.729 ( 1.067 1.067 0.000) 1.509 4.799 ( 3.339 3.339 0.000) 4.722 4.827 ( -0.348 -0.348 0.000) 0.492 4.849 ( -1.841 -1.841 0.000) 2.604 4.857 ( -1.027 -1.027 0.000) 1.452 4.944 ( -0.160 -0.160 0.000) 0.226 4.959 ( -0.767 -0.767 0.000) 1.084 4.964 ( 0.588 0.588 0.000) 0.832 4.996 ( -1.980 -1.980 0.000) 2.800 5.134 ( 0.269 0.269 0.000) 0.380 5.200 ( 1.165 1.165 0.000) 1.647 5.216 ( 0.765 0.765 0.000) 1.082 5.419 ( -4.152 -4.152 0.000) 5.872 5.422 ( -3.593 -3.593 0.000) 5.082 5.539 ( -4.226 -4.226 0.000) 5.976 5.598 ( -1.545 -1.545 0.000) 2.186 5.790 ( -0.140 -0.140 0.000) 0.198 5.798 ( -6.331 -6.331 0.000) 8.954 5.809 ( -3.816 -3.816 0.000) 5.397 5.825 ( -3.700 -3.700 0.000) 5.232 6.012 ( -3.228 -3.228 0.000) 4.566 6.040 ( -0.943 -0.943 0.000) 1.334 6.074 ( -1.407 -1.407 0.000) 1.990 6.078 ( -5.695 -5.695 0.000) 8.054 6.146 ( 0.161 0.161 0.000) 0.228 6.158 ( -1.323 -1.323 0.000) 1.871 6.245 ( -3.171 -3.171 0.000) 4.485 6.274 ( -3.710 -3.710 0.000) 5.246 6.313 ( -5.728 -5.728 0.000) 8.100 6.318 ( -5.662 -5.662 0.000) 8.007 6.396 ( -7.168 -7.168 0.000) 10.137 6.454 ( -4.804 -4.804 0.000) 6.794 6.612 ( -1.537 -1.537 0.000) 2.174 6.687 ( -1.270 -1.270 0.000) 1.796 6.733 ( -2.732 -2.732 0.000) 3.864 6.889 ( -3.050 -3.050 0.000) 4.313 6.989 ( -2.200 -2.200 0.000) 3.112 7.035 ( -2.628 -2.628 0.000) 3.716 7.084 ( -0.117 -0.117 0.000) 0.166 7.157 ( -1.472 -1.472 0.000) 2.082 7.265 ( 5.921 5.921 0.000) 8.374 7.302 ( 1.822 1.822 0.000) 2.577 7.394 ( 1.412 1.412 0.000) 1.997 7.452 ( 0.877 0.877 0.000) 1.240 7.522 ( -0.635 -0.635 0.000) 0.898 7.525 ( 0.738 0.738 0.000) 1.044 7.692 ( 1.047 1.047 0.000) 1.481 7.735 ( -1.639 -1.639 0.000) 2.318 7.945 ( 6.019 6.019 0.000) 8.512 8.063 ( 4.121 4.121 0.000) 5.827 8.073 ( 5.930 5.930 0.000) 8.386 8.226 ( 5.823 5.823 0.000) 8.235 8.272 ( 5.792 5.792 0.000) 8.191 8.287 ( 6.436 6.436 0.000) 9.102 8.335 ( -0.572 -0.572 0.000) 0.810 8.410 ( 4.496 4.496 0.000) 6.358 8.411 ( 2.545 2.545 0.000) 3.599 8.483 ( 3.411 3.411 0.000) 4.824 8.508 ( 0.780 0.780 0.000) 1.103 8.526 ( 1.083 1.083 0.000) 1.532 8.596 ( -3.268 -3.268 0.000) 4.622 8.695 ( -3.713 -3.713 0.000) 5.251 8.726 ( -1.847 -1.847 0.000) 2.612 8.755 ( 0.601 0.601 0.000) 0.850 8.862 ( 1.130 1.130 0.000) 1.598 8.866 ( -2.190 -2.190 0.000) 3.097 8.924 ( 0.389 0.389 0.000) 0.550 8.957 ( -2.982 -2.982 0.000) 4.217 9.040 ( -1.323 -1.323 0.000) 1.871 9.123 ( 2.209 2.209 0.000) 3.124 9.133 ( -2.463 -2.463 0.000) 3.483 9.204 ( -2.678 -2.678 0.000) 3.787 9.288 ( -2.284 -2.284 0.000) 3.229 9.289 ( -1.255 -1.255 0.000) 1.775 9.457 ( 1.241 1.241 0.000) 1.756 9.524 ( -1.338 -1.338 0.000) 1.892 9.552 ( 3.304 3.304 0.000) 4.673 9.623 ( 1.080 1.080 0.000) 1.528 9.718 ( -2.443 -2.443 0.000) 3.455 9.762 ( -2.150 -2.150 0.000) 3.041 ======================= Grid point 7 (6/26) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.107 ( -3.414 -3.414 0.000) 4.828 2.107 ( 3.414 3.414 0.000) 4.828 2.175 ( -0.528 -0.528 0.000) 0.747 2.175 ( 0.528 0.528 0.000) 0.747 2.293 ( -2.342 -2.342 0.000) 3.312 2.293 ( 2.342 2.342 0.000) 3.312 2.386 ( -2.443 -2.443 0.000) 3.455 2.386 ( 2.443 2.443 0.000) 3.455 2.448 ( -0.715 -0.715 0.000) 1.011 2.448 ( 0.715 0.715 0.000) 1.011 2.699 ( -3.089 -3.089 0.000) 4.368 2.699 ( 3.089 3.089 0.000) 4.368 2.821 ( -0.501 -0.501 0.000) 0.709 2.821 ( 0.501 0.501 0.000) 0.709 3.055 ( -1.802 -1.802 0.000) 2.549 3.055 ( 1.802 1.802 0.000) 2.549 3.266 ( -6.105 -6.105 0.000) 8.634 3.266 ( 6.105 6.105 0.000) 8.634 3.432 ( -10.964 -10.964 0.000) 15.505 3.432 ( 10.964 10.964 0.000) 15.505 3.577 ( -2.108 -2.108 0.000) 2.981 3.577 ( 2.108 2.108 0.000) 2.981 3.711 ( -1.423 -1.423 0.000) 2.012 3.711 ( 1.423 1.423 0.000) 2.012 3.782 ( -0.852 -0.852 0.000) 1.205 3.782 ( 0.852 0.852 0.000) 1.205 3.918 ( -0.967 -0.967 0.000) 1.368 3.918 ( 0.967 0.967 0.000) 1.368 4.081 ( -2.782 -2.782 0.000) 3.934 4.081 ( 2.782 2.782 0.000) 3.934 4.152 ( -1.289 -1.289 0.000) 1.824 4.152 ( 1.289 1.289 0.000) 1.824 4.348 ( -6.012 -6.012 0.000) 8.502 4.348 ( 6.012 6.012 0.000) 8.502 4.469 ( -5.708 -5.708 0.000) 8.073 4.469 ( 5.708 5.708 0.000) 8.073 4.578 ( -0.832 -0.832 0.000) 1.177 4.578 ( 0.832 0.832 0.000) 1.177 4.615 ( -1.221 -1.221 0.000) 1.727 4.615 ( 1.221 1.221 0.000) 1.727 4.780 ( -0.231 -0.231 0.000) 0.327 4.780 ( 0.231 0.231 0.000) 0.327 4.827 ( -0.862 -0.862 0.000) 1.219 4.827 ( 0.862 0.862 0.000) 1.219 4.888 ( -0.413 -0.413 0.000) 0.584 4.888 ( 0.413 0.413 0.000) 0.584 4.948 ( -0.878 -0.878 0.000) 1.241 4.948 ( 0.878 0.878 0.000) 1.241 5.131 ( -5.787 -5.787 0.000) 8.184 5.131 ( 5.787 5.787 0.000) 8.184 5.274 ( -1.977 -1.977 0.000) 2.796 5.274 ( 1.977 1.977 0.000) 2.796 5.288 ( -6.814 -6.814 0.000) 9.637 5.288 ( 6.814 6.814 0.000) 9.637 5.365 ( -4.627 -4.627 0.000) 6.543 5.365 ( 4.627 4.627 0.000) 6.543 5.663 ( -0.938 -0.938 0.000) 1.327 5.663 ( 0.938 0.938 0.000) 1.327 5.848 ( -0.661 -0.661 0.000) 0.935 5.848 ( 0.661 0.661 0.000) 0.935 5.909 ( -0.376 -0.376 0.000) 0.532 5.909 ( 0.376 0.376 0.000) 0.532 6.089 ( -1.432 -1.432 0.000) 2.025 6.089 ( 1.432 1.432 0.000) 2.025 6.120 ( -1.524 -1.524 0.000) 2.155 6.120 ( 1.524 1.524 0.000) 2.155 6.148 ( -1.815 -1.815 0.000) 2.567 6.148 ( 1.815 1.815 0.000) 2.567 6.205 ( -0.419 -0.419 0.000) 0.592 6.205 ( 0.419 0.419 0.000) 0.592 6.286 ( -2.480 -2.480 0.000) 3.508 6.286 ( 2.480 2.480 0.000) 3.508 6.662 ( -0.608 -0.608 0.000) 0.859 6.662 ( 0.608 0.608 0.000) 0.859 6.721 ( -3.656 -3.656 0.000) 5.170 6.721 ( 3.656 3.656 0.000) 5.170 6.964 ( -0.639 -0.639 0.000) 0.903 6.964 ( 0.639 0.639 0.000) 0.903 7.105 ( -0.942 -0.942 0.000) 1.331 7.105 ( 0.942 0.942 0.000) 1.331 7.373 ( -0.963 -0.963 0.000) 1.362 7.373 ( 0.963 0.963 0.000) 1.362 7.480 ( -1.578 -1.578 0.000) 2.232 7.480 ( 1.578 1.578 0.000) 2.232 7.549 ( -1.280 -1.280 0.000) 1.811 7.549 ( 1.280 1.280 0.000) 1.811 7.630 ( -0.454 -0.454 0.000) 0.642 7.630 ( 0.454 0.454 0.000) 0.642 8.133 ( -1.104 -1.104 0.000) 1.561 8.133 ( 1.104 1.104 0.000) 1.561 8.313 ( -5.047 -5.047 0.000) 7.138 8.313 ( 5.047 5.047 0.000) 7.138 8.367 ( -2.537 -2.537 0.000) 3.587 8.367 ( 2.537 2.537 0.000) 3.587 8.419 ( -1.613 -1.613 0.000) 2.281 8.419 ( 1.613 1.613 0.000) 2.281 8.498 ( -0.972 -0.972 0.000) 1.375 8.498 ( 0.972 0.972 0.000) 1.375 8.530 ( -0.058 -0.058 0.000) 0.083 8.530 ( 0.058 0.058 0.000) 0.083 8.643 ( -2.066 -2.066 0.000) 2.922 8.643 ( 2.066 2.066 0.000) 2.922 8.699 ( -4.596 -4.596 0.000) 6.500 8.699 ( 4.596 4.596 0.000) 6.500 8.830 ( -1.089 -1.089 0.000) 1.539 8.830 ( 1.089 1.089 0.000) 1.539 8.890 ( -0.933 -0.933 0.000) 1.319 8.890 ( 0.933 0.933 0.000) 1.319 9.067 ( -3.194 -3.194 0.000) 4.517 9.067 ( 3.194 3.194 0.000) 4.517 9.149 ( -1.474 -1.474 0.000) 2.085 9.149 ( 1.474 1.474 0.000) 2.085 9.240 ( -0.860 -0.860 0.000) 1.216 9.240 ( 0.860 0.860 0.000) 1.216 9.489 ( -0.494 -0.494 0.000) 0.698 9.489 ( 0.494 0.494 0.000) 0.698 9.640 ( -0.803 -0.803 0.000) 1.136 9.640 ( 0.803 0.803 0.000) 1.136 9.694 ( -0.922 -0.922 0.000) 1.304 9.694 ( 0.922 0.922 0.000) 1.304 ======================= Grid point 15 (7/26) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( -25.721 -0.000 -0.000) 25.721 0.612 ( -29.115 -0.000 -0.000) 29.115 1.068 ( -50.240 -0.000 -0.000) 50.240 1.991 ( 6.083 0.000 0.000) 6.083 2.133 ( -0.228 -0.000 -0.000) 0.228 2.218 ( -0.474 -0.000 -0.000) 0.474 2.272 ( -3.982 -0.000 -0.000) 3.982 2.487 ( -0.160 -0.000 -0.000) 0.160 2.584 ( -11.632 -0.000 -0.000) 11.632 2.628 ( 3.972 0.000 0.000) 3.972 2.685 ( 1.034 0.000 0.000) 1.034 2.712 ( 2.813 0.000 0.000) 2.813 2.790 ( 2.842 0.000 0.000) 2.842 2.846 ( 6.589 0.000 0.000) 6.589 2.998 ( 3.956 0.000 0.000) 3.956 3.015 ( 2.446 0.000 0.000) 2.446 3.092 ( 4.758 0.000 0.000) 4.758 3.098 ( 1.356 0.000 0.000) 1.356 3.220 ( -5.495 -0.000 -0.000) 5.495 3.258 ( -5.300 -0.000 -0.000) 5.300 3.408 ( -1.865 -0.000 -0.000) 1.865 3.442 ( -6.603 -0.000 -0.000) 6.603 3.455 ( -5.337 -0.000 -0.000) 5.337 3.517 ( -7.574 -0.000 -0.000) 7.574 3.547 ( -8.894 -0.000 -0.000) 8.894 3.743 ( -1.044 -0.000 -0.000) 1.044 3.759 ( 1.363 0.000 0.000) 1.363 3.768 ( 0.218 0.000 0.000) 0.218 3.861 ( -9.327 -0.000 -0.000) 9.327 4.034 ( 1.320 0.000 0.000) 1.320 4.061 ( -2.929 -0.000 -0.000) 2.929 4.199 ( -7.086 -0.000 -0.000) 7.086 4.200 ( 5.580 0.000 0.000) 5.580 4.263 ( 3.165 0.000 0.000) 3.165 4.351 ( -0.077 -0.000 -0.000) 0.077 4.440 ( 1.284 0.000 0.000) 1.284 4.455 ( -1.540 -0.000 -0.000) 1.540 4.550 ( 3.883 0.000 0.000) 3.883 4.610 ( -0.525 -0.000 -0.000) 0.525 4.615 ( -1.629 -0.000 -0.000) 1.629 4.742 ( 0.870 0.000 0.000) 0.870 4.840 ( 3.413 0.000 0.000) 3.413 4.856 ( 1.727 0.000 0.000) 1.727 4.922 ( 2.078 0.000 0.000) 2.078 4.937 ( -5.128 -0.000 -0.000) 5.128 4.952 ( 6.542 0.000 0.000) 6.542 4.969 ( 1.690 0.000 0.000) 1.690 5.014 ( 3.570 0.000 0.000) 3.570 5.070 ( 3.059 0.000 0.000) 3.059 5.101 ( -1.118 -0.000 -0.000) 1.118 5.147 ( -3.931 -0.000 -0.000) 3.931 5.204 ( -2.661 -0.000 -0.000) 2.661 5.431 ( -5.163 -0.000 -0.000) 5.163 5.548 ( -2.178 -0.000 -0.000) 2.178 5.610 ( 8.539 0.000 0.000) 8.539 5.713 ( 0.008 0.000 0.000) 0.008 5.818 ( -1.386 -0.000 -0.000) 1.386 5.853 ( 1.488 0.000 0.000) 1.488 5.906 ( -0.012 -0.000 -0.000) 0.012 6.062 ( 1.361 0.000 0.000) 1.361 6.083 ( 0.756 0.000 0.000) 0.756 6.176 ( 3.874 0.000 0.000) 3.874 6.214 ( 3.670 0.000 0.000) 3.670 6.218 ( 4.812 0.000 0.000) 4.812 6.331 ( 9.732 0.000 0.000) 9.732 6.445 ( 9.064 0.000 0.000) 9.064 6.513 ( 5.741 0.000 0.000) 5.741 6.596 ( 4.867 0.000 0.000) 4.867 6.613 ( 1.465 0.000 0.000) 1.465 6.707 ( 0.160 0.000 0.000) 0.160 6.712 ( 10.424 0.000 0.000) 10.424 6.823 ( 2.447 0.000 0.000) 2.447 6.838 ( 1.005 0.000 0.000) 1.005 6.871 ( 2.767 0.000 0.000) 2.767 6.904 ( 3.505 0.000 0.000) 3.505 6.962 ( -1.853 -0.000 -0.000) 1.853 7.031 ( -0.162 -0.000 -0.000) 0.162 7.136 ( -0.443 -0.000 -0.000) 0.443 7.144 ( 2.699 0.000 0.000) 2.699 7.149 ( 2.221 0.000 0.000) 2.221 7.258 ( 5.069 0.000 0.000) 5.069 7.275 ( 1.355 0.000 0.000) 1.355 7.401 ( 3.122 0.000 0.000) 3.122 7.404 ( -0.213 -0.000 -0.000) 0.213 7.456 ( 2.666 0.000 0.000) 2.666 7.512 ( -0.451 -0.000 -0.000) 0.451 7.522 ( -1.592 -0.000 -0.000) 1.592 7.548 ( 1.235 0.000 0.000) 1.235 7.730 ( -10.043 -0.000 -0.000) 10.043 7.777 ( -10.010 -0.000 -0.000) 10.010 7.789 ( -7.280 -0.000 -0.000) 7.280 7.801 ( -12.750 -0.000 -0.000) 12.750 8.043 ( -2.431 -0.000 -0.000) 2.431 8.071 ( -4.993 -0.000 -0.000) 4.993 8.103 ( -3.303 -0.000 -0.000) 3.303 8.211 ( -1.775 -0.000 -0.000) 1.775 8.253 ( 3.338 0.000 0.000) 3.338 8.420 ( 0.697 0.000 0.000) 0.697 8.434 ( -3.464 -0.000 -0.000) 3.464 8.441 ( -3.180 -0.000 -0.000) 3.180 8.544 ( -2.546 -0.000 -0.000) 2.546 8.644 ( -6.489 -0.000 -0.000) 6.489 8.719 ( -0.752 -0.000 -0.000) 0.752 8.817 ( 3.105 0.000 0.000) 3.105 8.883 ( -2.175 -0.000 -0.000) 2.175 8.964 ( 7.624 0.000 0.000) 7.624 9.010 ( 0.922 0.000 0.000) 0.922 9.086 ( 1.714 0.000 0.000) 1.714 9.113 ( 2.505 0.000 0.000) 2.505 9.133 ( 2.490 0.000 0.000) 2.490 9.170 ( -2.502 -0.000 -0.000) 2.502 9.264 ( -3.570 -0.000 -0.000) 3.570 9.299 ( 6.014 0.000 0.000) 6.014 9.361 ( -2.716 -0.000 -0.000) 2.716 9.414 ( -0.119 -0.000 -0.000) 0.119 9.426 ( -1.904 -0.000 -0.000) 1.904 9.459 ( -2.159 -0.000 -0.000) 2.159 9.752 ( 1.868 0.000 0.000) 1.868 9.855 ( 2.949 0.000 0.000) 2.949 9.919 ( 3.265 0.000 0.000) 3.265 ======================= Grid point 16 (8/26) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( 17.111 0.000 12.871) 21.411 1.348 ( 20.999 0.000 11.857) 24.116 1.778 ( -0.402 -0.000 -5.972) 5.986 1.928 ( 4.322 0.000 -9.237) 10.198 2.111 ( 2.149 0.000 -3.953) 4.500 2.257 ( -0.346 -0.000 -1.790) 1.823 2.326 ( 12.146 0.000 10.874) 16.302 2.415 ( -1.213 -0.000 -2.899) 3.142 2.526 ( -3.543 -0.000 0.888) 3.653 2.559 ( -0.494 0.000 5.675) 5.696 2.613 ( -6.830 -0.000 -1.132) 6.923 2.703 ( 0.113 0.000 3.177) 3.179 2.876 ( 2.050 0.000 4.770) 5.191 2.931 ( -1.128 -0.000 -0.822) 1.396 2.958 ( 4.035 0.000 -2.233) 4.612 3.009 ( 1.082 0.000 -0.441) 1.169 3.046 ( -1.889 -0.000 1.436) 2.373 3.210 ( 10.320 0.000 9.132) 13.780 3.315 ( 4.034 0.000 1.336) 4.250 3.348 ( 2.528 0.000 -4.116) 4.830 3.431 ( 4.878 0.000 -0.870) 4.955 3.485 ( 1.648 -0.000 -8.192) 8.356 3.611 ( 4.332 0.000 0.629) 4.377 3.622 ( 3.094 0.000 -0.626) 3.157 3.663 ( 4.877 0.000 -0.378) 4.891 3.683 ( 3.034 0.000 -2.913) 4.206 3.792 ( 2.304 0.000 -4.128) 4.727 3.864 ( 1.823 0.000 0.422) 1.871 3.940 ( 3.037 0.000 -2.303) 3.811 3.969 ( 0.047 -0.000 -9.591) 9.591 4.051 ( 0.692 0.000 5.012) 5.060 4.102 ( 0.481 0.000 -1.075) 1.178 4.170 ( 2.591 0.000 -3.823) 4.619 4.268 ( 3.114 0.000 -4.025) 5.089 4.323 ( 1.585 0.000 0.074) 1.587 4.403 ( -2.608 -0.000 1.722) 3.125 4.471 ( -4.265 -0.000 1.541) 4.535 4.535 ( 0.478 -0.000 -4.444) 4.470 4.555 ( -3.755 -0.000 1.775) 4.154 4.665 ( -2.550 -0.000 -0.025) 2.550 4.724 ( -1.277 0.000 3.788) 3.998 4.787 ( -2.067 -0.000 -2.519) 3.259 4.818 ( -4.959 -0.000 -0.131) 4.961 4.838 ( -1.209 -0.000 2.611) 2.878 4.888 ( -1.459 -0.000 -0.636) 1.592 4.914 ( -1.037 0.000 2.642) 2.838 4.973 ( -6.303 -0.000 2.419) 6.751 5.018 ( 2.536 0.000 0.485) 2.582 5.033 ( -2.946 -0.000 2.394) 3.796 5.151 ( 0.795 0.000 -1.559) 1.750 5.237 ( 3.113 0.000 2.912) 4.262 5.310 ( 2.772 0.000 2.848) 3.975 5.421 ( -2.861 -0.000 -2.099) 3.548 5.513 ( 3.280 0.000 -2.591) 4.180 5.681 ( 2.283 0.000 4.078) 4.674 5.736 ( 0.889 0.000 1.234) 1.521 5.772 ( -2.094 -0.000 -1.494) 2.572 5.811 ( -1.437 -0.000 -0.487) 1.518 5.870 ( -3.817 -0.000 -1.544) 4.117 5.971 ( -6.851 -0.000 -0.326) 6.859 6.010 ( -4.841 -0.000 -1.297) 5.012 6.065 ( -4.745 -0.000 0.463) 4.767 6.120 ( -5.386 -0.000 2.521) 5.947 6.152 ( -2.584 -0.000 -0.513) 2.635 6.171 ( -3.993 -0.000 1.329) 4.209 6.325 ( -5.701 -0.000 0.445) 5.718 6.414 ( -0.268 -0.000 -0.047) 0.272 6.452 ( -3.967 -0.000 -0.797) 4.046 6.515 ( -5.799 -0.000 0.020) 5.799 6.590 ( -0.939 -0.000 -0.496) 1.062 6.648 ( -6.074 -0.000 -3.862) 7.198 6.751 ( -2.429 -0.000 0.145) 2.433 6.798 ( -2.243 -0.000 0.038) 2.243 6.859 ( 0.708 0.000 0.487) 0.859 6.876 ( -2.158 -0.000 2.441) 3.258 6.999 ( 2.418 0.000 0.619) 2.496 7.051 ( 0.605 0.000 -0.489) 0.778 7.075 ( -0.509 -0.000 -1.185) 1.290 7.116 ( -1.175 -0.000 0.386) 1.237 7.132 ( -1.055 -0.000 1.575) 1.896 7.172 ( -0.922 -0.000 -1.317) 1.607 7.287 ( 2.125 0.000 -2.254) 3.097 7.315 ( 2.023 0.000 -2.508) 3.223 7.391 ( 0.113 0.000 0.458) 0.472 7.426 ( 0.277 -0.000 -1.231) 1.262 7.462 ( -0.350 -0.000 -4.036) 4.051 7.560 ( -2.143 -0.000 1.801) 2.799 7.645 ( 2.173 0.000 6.230) 6.598 7.814 ( 1.224 -0.000 -4.452) 4.617 7.878 ( 0.852 0.000 -0.093) 0.857 7.920 ( 4.863 0.000 0.640) 4.905 7.995 ( 8.789 0.000 -1.254) 8.878 8.125 ( 4.314 0.000 -1.413) 4.540 8.168 ( 2.699 0.000 0.914) 2.849 8.237 ( 2.409 0.000 0.306) 2.429 8.282 ( 8.896 0.000 1.485) 9.019 8.360 ( 2.851 0.000 3.589) 4.584 8.411 ( 1.524 0.000 4.466) 4.719 8.459 ( 0.059 -0.000 -1.524) 1.525 8.468 ( 2.299 0.000 -2.092) 3.108 8.601 ( -3.858 -0.000 0.667) 3.915 8.649 ( 0.111 -0.000 -4.422) 4.423 8.717 ( -0.056 -0.000 -0.681) 0.683 8.827 ( -2.326 -0.000 2.523) 3.432 8.857 ( -1.397 0.000 4.102) 4.333 8.948 ( -2.814 -0.000 -1.975) 3.438 8.974 ( -1.102 -0.000 2.082) 2.356 9.032 ( -3.659 -0.000 0.634) 3.713 9.090 ( -2.910 -0.000 0.902) 3.046 9.093 ( 0.705 0.000 1.144) 1.344 9.141 ( -1.331 -0.000 -3.581) 3.820 9.250 ( 1.237 0.000 -0.671) 1.408 9.287 ( 0.643 0.000 1.210) 1.370 9.421 ( -0.552 -0.000 0.858) 1.020 9.435 ( 2.689 0.000 0.286) 2.704 9.491 ( 3.807 0.000 -0.258) 3.816 9.537 ( 3.194 0.000 0.288) 3.207 9.662 ( 2.589 0.000 -3.113) 4.049 9.757 ( -7.264 -0.000 0.146) 7.265 9.854 ( -4.900 -0.000 0.367) 4.914 ======================= Grid point 18 (9/26) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( -0.000 15.790 -0.000) 15.790 1.697 ( 0.000 8.837 0.000) 8.837 1.858 ( 0.000 4.905 0.000) 4.905 1.985 ( 0.000 5.046 0.000) 5.046 2.105 ( 0.000 8.909 0.000) 8.909 2.234 ( 0.000 1.430 0.000) 1.430 2.400 ( 0.000 1.010 0.000) 1.010 2.433 ( -0.000 0.041 0.000) 0.041 2.491 ( 0.000 2.011 -0.000) 2.011 2.550 ( -0.000 0.773 0.000) 0.773 2.715 ( 0.000 3.332 -0.000) 3.332 2.760 ( 0.000 -1.446 0.000) 1.446 2.888 ( -0.000 -5.118 0.000) 5.118 2.896 ( 0.000 3.610 -0.000) 3.610 2.988 ( 0.000 -2.008 0.000) 2.008 3.047 ( 0.000 5.335 -0.000) 5.335 3.188 ( -0.000 2.087 -0.000) 2.087 3.219 ( 0.000 -7.240 0.000) 7.240 3.367 ( 0.000 -0.718 0.000) 0.718 3.412 ( -0.000 2.639 0.000) 2.639 3.420 ( 0.000 1.971 0.000) 1.971 3.535 ( 0.000 0.571 0.000) 0.571 3.590 ( 0.000 0.266 0.000) 0.266 3.654 ( 0.000 0.879 0.000) 0.879 3.723 ( -0.000 3.654 0.000) 3.654 3.781 ( 0.000 4.182 0.000) 4.182 3.849 ( 0.000 -0.424 0.000) 0.424 3.909 ( 0.000 1.201 0.000) 1.201 4.002 ( 0.000 4.437 0.000) 4.437 4.053 ( 0.000 0.295 0.000) 0.295 4.066 ( -0.000 2.964 -0.000) 2.964 4.133 ( 0.000 6.032 -0.000) 6.032 4.216 ( 0.000 3.404 0.000) 3.404 4.286 ( 0.000 -2.339 0.000) 2.339 4.366 ( 0.000 -3.279 0.000) 3.279 4.374 ( -0.000 4.682 0.000) 4.682 4.503 ( 0.000 1.262 -0.000) 1.262 4.526 ( 0.000 1.185 0.000) 1.185 4.556 ( 0.000 -0.056 0.000) 0.056 4.579 ( 0.000 -1.072 0.000) 1.072 4.723 ( 0.000 4.643 0.000) 4.643 4.759 ( 0.000 0.207 -0.000) 0.207 4.776 ( 0.000 -1.151 0.000) 1.151 4.847 ( 0.000 -0.143 0.000) 0.143 4.852 ( -0.000 2.819 -0.000) 2.819 4.909 ( 0.000 0.634 0.000) 0.634 4.929 ( 0.000 1.080 0.000) 1.080 4.974 ( 0.000 1.408 0.000) 1.408 5.092 ( 0.000 1.061 0.000) 1.061 5.142 ( 0.000 -0.498 -0.000) 0.498 5.270 ( 0.000 -3.633 -0.000) 3.633 5.279 ( -0.000 -3.860 0.000) 3.860 5.394 ( 0.000 0.147 0.000) 0.147 5.492 ( 0.000 -4.323 0.000) 4.323 5.636 ( 0.000 -7.678 0.000) 7.678 5.668 ( 0.000 -6.454 0.000) 6.454 5.763 ( -0.000 -0.069 -0.000) 0.069 5.765 ( 0.000 0.424 0.000) 0.424 5.836 ( 0.000 -0.970 0.000) 0.970 5.862 ( -0.000 0.037 0.000) 0.037 6.000 ( 0.000 1.282 0.000) 1.282 6.011 ( 0.000 2.598 0.000) 2.598 6.071 ( -0.000 -1.118 0.000) 1.118 6.087 ( 0.000 -1.804 0.000) 1.804 6.155 ( 0.000 0.164 0.000) 0.164 6.215 ( 0.000 -3.740 0.000) 3.740 6.346 ( 0.000 -9.196 -0.000) 9.196 6.363 ( 0.000 -4.214 0.000) 4.214 6.371 ( 0.000 -11.125 0.000) 11.125 6.483 ( 0.000 -9.680 0.000) 9.680 6.499 ( 0.000 -2.683 -0.000) 2.683 6.533 ( -0.000 -7.680 -0.000) 7.680 6.678 ( 0.000 -11.134 0.000) 11.134 6.768 ( 0.000 -7.321 0.000) 7.321 6.809 ( 0.000 -5.565 0.000) 5.565 6.908 ( 0.000 -5.881 0.000) 5.881 6.979 ( 0.000 -1.834 0.000) 1.834 7.041 ( 0.000 -1.449 0.000) 1.449 7.098 ( 0.000 2.205 0.000) 2.205 7.181 ( 0.000 -1.806 0.000) 1.806 7.253 ( 0.000 4.090 0.000) 4.090 7.318 ( 0.000 1.609 0.000) 1.609 7.382 ( 0.000 1.721 0.000) 1.721 7.433 ( 0.000 0.665 -0.000) 0.665 7.476 ( 0.000 6.153 0.000) 6.153 7.502 ( 0.000 0.761 0.000) 0.761 7.548 ( 0.000 3.604 0.000) 3.604 7.756 ( 0.000 3.219 -0.000) 3.219 7.915 ( 0.000 8.656 0.000) 8.656 7.929 ( 0.000 3.368 0.000) 3.368 8.048 ( 0.000 7.130 0.000) 7.130 8.133 ( 0.000 5.537 0.000) 5.537 8.225 ( 0.000 4.073 -0.000) 4.073 8.227 ( -0.000 2.419 0.000) 2.419 8.334 ( 0.000 1.860 0.000) 1.860 8.360 ( 0.000 5.612 0.000) 5.612 8.431 ( 0.000 1.218 0.000) 1.218 8.466 ( 0.000 -0.588 0.000) 0.588 8.509 ( 0.000 2.238 0.000) 2.238 8.529 ( 0.000 1.774 0.000) 1.774 8.571 ( 0.000 0.519 0.000) 0.519 8.589 ( -0.000 0.582 0.000) 0.582 8.678 ( 0.000 0.629 0.000) 0.629 8.791 ( 0.000 0.378 0.000) 0.378 8.872 ( 0.000 0.967 -0.000) 0.967 8.908 ( 0.000 -1.541 0.000) 1.541 8.946 ( 0.000 0.041 0.000) 0.041 8.979 ( 0.000 -3.010 0.000) 3.010 9.024 ( 0.000 -0.791 0.000) 0.791 9.122 ( 0.000 -0.309 -0.000) 0.309 9.192 ( 0.000 0.706 0.000) 0.706 9.197 ( -0.000 -0.020 -0.000) 0.020 9.293 ( 0.000 -4.739 0.000) 4.739 9.357 ( 0.000 -3.632 0.000) 3.632 9.477 ( 0.000 0.190 0.000) 0.190 9.517 ( 0.000 -1.422 0.000) 1.422 9.581 ( 0.000 1.323 0.000) 1.323 9.660 ( 0.000 0.086 0.000) 0.086 9.713 ( 0.000 -1.746 0.000) 1.746 9.735 ( -0.000 -2.030 0.000) 2.030 ======================= Grid point 20 (10/26) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 19.145 17.768 0.000) 26.119 1.319 ( 12.239 23.326 -0.000) 26.342 1.887 ( 7.240 -0.402 0.000) 7.251 2.078 ( 2.791 12.374 -0.000) 12.685 2.159 ( 5.197 1.124 0.000) 5.317 2.321 ( 8.880 12.265 -0.000) 15.143 2.373 ( 1.640 -2.682 0.000) 3.144 2.444 ( -0.579 -8.175 0.000) 8.195 2.502 ( -0.866 -6.406 0.000) 6.465 2.582 ( 4.925 5.955 -0.000) 7.728 2.659 ( -2.358 1.606 -0.000) 2.853 2.704 ( 3.667 -4.661 0.000) 5.930 2.754 ( 1.997 0.395 0.000) 2.035 2.901 ( -3.761 0.777 -0.000) 3.840 2.986 ( 0.929 0.081 0.000) 0.933 3.033 ( -2.129 -1.110 -0.000) 2.401 3.086 ( 2.605 3.748 -0.000) 4.564 3.141 ( 3.696 5.411 -0.000) 6.553 3.198 ( -4.843 4.267 -0.000) 6.455 3.294 ( -4.478 3.513 -0.000) 5.691 3.453 ( 0.554 4.435 -0.000) 4.469 3.509 ( 0.937 3.492 -0.000) 3.615 3.606 ( 0.327 5.207 -0.000) 5.217 3.691 ( 1.915 2.620 -0.000) 3.246 3.755 ( 4.161 2.118 0.000) 4.669 3.813 ( 1.644 2.072 -0.000) 2.644 3.834 ( 6.006 -1.717 0.000) 6.246 3.877 ( 6.507 2.400 0.000) 6.935 3.976 ( -1.599 -0.460 -0.000) 1.664 4.029 ( 2.116 3.333 -0.000) 3.948 4.081 ( 2.746 -3.389 0.000) 4.362 4.211 ( 1.585 0.973 0.000) 1.860 4.246 ( -0.273 0.789 -0.000) 0.835 4.262 ( 0.392 0.129 0.000) 0.413 4.414 ( -0.381 2.904 -0.000) 2.928 4.438 ( 2.091 4.476 -0.000) 4.941 4.463 ( 1.314 -0.836 0.000) 1.558 4.482 ( 2.801 -1.584 0.000) 3.218 4.559 ( -3.203 0.225 -0.000) 3.211 4.651 ( -1.845 -7.590 0.000) 7.811 4.694 ( 1.800 -0.146 0.000) 1.806 4.768 ( 1.714 -0.342 0.000) 1.748 4.807 ( 1.329 -5.298 0.000) 5.462 4.852 ( -0.414 -2.066 0.000) 2.107 4.872 ( -0.376 -0.845 0.000) 0.925 4.915 ( 0.999 -1.207 0.000) 1.567 4.941 ( 1.044 -2.752 0.000) 2.944 4.996 ( -0.467 -0.304 -0.000) 0.557 5.053 ( 0.131 0.908 -0.000) 0.918 5.139 ( -0.279 1.725 -0.000) 1.747 5.190 ( -2.582 3.442 -0.000) 4.303 5.249 ( -2.334 2.489 -0.000) 3.412 5.454 ( -0.100 -4.955 0.000) 4.956 5.491 ( -2.630 1.206 -0.000) 2.893 5.609 ( -0.773 2.895 -0.000) 2.996 5.666 ( -6.278 -0.067 -0.000) 6.278 5.765 ( 0.479 -2.958 0.000) 2.996 5.846 ( -0.421 -0.997 0.000) 1.082 5.871 ( -1.662 -6.277 0.000) 6.493 5.966 ( -4.655 -6.786 0.000) 8.229 6.017 ( 3.319 -1.810 0.000) 3.780 6.057 ( -0.752 -6.203 0.000) 6.249 6.091 ( -1.553 -2.470 0.000) 2.917 6.140 ( -0.177 -3.027 0.000) 3.032 6.194 ( 1.471 -4.636 0.000) 4.864 6.272 ( -7.844 -0.852 -0.000) 7.890 6.309 ( -7.165 -3.994 -0.000) 8.203 6.381 ( -10.144 -2.325 -0.000) 10.407 6.439 ( -2.325 -5.029 0.000) 5.541 6.485 ( -5.430 -3.290 -0.000) 6.349 6.549 ( -11.716 -4.708 -0.000) 12.626 6.660 ( -8.911 -4.454 -0.000) 9.962 6.679 ( -7.607 -1.893 -0.000) 7.839 6.771 ( -8.354 -1.126 -0.000) 8.430 6.813 ( -3.680 -1.456 -0.000) 3.957 6.930 ( -1.548 -1.938 0.000) 2.480 7.040 ( -2.535 -1.801 -0.000) 3.110 7.087 ( 1.030 -0.026 0.000) 1.031 7.112 ( -3.136 0.396 -0.000) 3.160 7.134 ( 3.518 0.751 0.000) 3.598 7.197 ( -1.234 0.670 -0.000) 1.404 7.286 ( -0.116 1.375 -0.000) 1.380 7.384 ( -0.925 -1.875 0.000) 2.091 7.422 ( 2.636 1.644 0.000) 3.106 7.470 ( 4.820 -0.944 0.000) 4.912 7.520 ( 1.760 -0.379 0.000) 1.800 7.597 ( 5.275 -0.846 0.000) 5.342 7.709 ( 6.968 4.737 0.000) 8.426 7.878 ( -0.458 2.397 -0.000) 2.441 7.942 ( 5.651 4.131 0.000) 7.001 7.974 ( 3.612 6.042 -0.000) 7.040 8.072 ( 5.965 4.285 0.000) 7.344 8.165 ( 4.302 5.751 -0.000) 7.182 8.222 ( 4.923 1.462 0.000) 5.136 8.236 ( 4.637 5.528 -0.000) 7.215 8.337 ( 2.669 4.767 -0.000) 5.463 8.357 ( 5.670 4.085 0.000) 6.988 8.399 ( 2.675 -0.342 0.000) 2.697 8.476 ( 0.814 1.830 -0.000) 2.003 8.504 ( 0.935 0.373 0.000) 1.007 8.622 ( 1.303 -1.097 0.000) 1.703 8.701 ( -0.794 -4.245 0.000) 4.318 8.740 ( 0.736 -2.228 0.000) 2.347 8.789 ( -1.173 -0.729 -0.000) 1.381 8.825 ( 1.951 0.312 0.000) 1.976 8.904 ( -0.761 0.266 -0.000) 0.806 8.968 ( -3.608 0.468 -0.000) 3.638 9.005 ( -2.156 -3.989 0.000) 4.534 9.044 ( -0.760 -1.254 0.000) 1.466 9.094 ( 1.278 1.866 -0.000) 2.261 9.190 ( -0.932 -4.550 0.000) 4.645 9.251 ( -1.355 0.320 -0.000) 1.392 9.276 ( 0.909 -0.753 0.000) 1.180 9.371 ( -4.145 0.087 -0.000) 4.146 9.436 ( 0.895 2.338 -0.000) 2.503 9.500 ( 1.068 4.278 -0.000) 4.410 9.535 ( 0.418 1.365 -0.000) 1.427 9.649 ( -3.527 -0.249 -0.000) 3.535 9.756 ( -0.774 -5.005 0.000) 5.065 9.811 ( -2.831 -2.988 0.000) 4.116 ======================= Grid point 21 (11/26) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( -15.337 15.337 -5.886) 22.474 1.709 ( -14.328 14.328 -5.879) 21.098 2.013 ( -5.356 5.356 1.292) 7.684 2.129 ( -3.576 3.576 1.249) 5.210 2.228 ( -4.579 4.579 2.701) 7.017 2.256 ( -0.020 0.020 7.354) 7.355 2.408 ( 3.492 -3.492 0.995) 5.038 2.457 ( -1.779 1.779 6.891) 7.336 2.547 ( 2.013 -2.013 -1.803) 3.370 2.551 ( 1.011 -1.011 3.275) 3.574 2.646 ( 1.934 -1.934 -5.226) 5.899 2.811 ( 5.458 -5.458 -3.224) 8.365 2.850 ( -6.769 6.769 -4.059) 10.398 2.912 ( 2.482 -2.482 3.020) 4.630 2.944 ( -4.994 4.994 -5.633) 9.033 3.050 ( 2.480 -2.480 0.454) 3.537 3.117 ( -4.943 4.943 -4.617) 8.377 3.233 ( -1.900 1.900 -5.329) 5.968 3.303 ( -4.252 4.252 -2.067) 6.359 3.332 ( -6.117 6.117 -7.351) 11.352 3.492 ( -1.537 1.537 2.759) 3.513 3.579 ( -2.337 2.337 4.818) 5.842 3.585 ( -3.275 3.275 -0.995) 4.737 3.687 ( -1.949 1.949 2.484) 3.710 3.757 ( 2.414 -2.414 3.479) 4.874 3.823 ( -1.274 1.274 -1.687) 2.468 3.898 ( -2.492 2.492 7.357) 8.157 3.914 ( -0.303 0.303 1.694) 1.747 3.989 ( -2.629 2.629 -1.890) 4.171 4.048 ( -4.450 4.450 3.524) 7.213 4.139 ( -2.009 2.009 5.216) 5.940 4.167 ( -1.594 1.594 1.308) 2.607 4.219 ( 0.143 -0.143 -1.913) 1.924 4.269 ( -1.986 1.986 1.765) 3.318 4.427 ( -3.726 3.726 -0.979) 5.360 4.441 ( -3.101 3.101 0.687) 4.438 4.515 ( -1.748 1.748 1.157) 2.729 4.528 ( 0.530 -0.530 -0.433) 0.865 4.550 ( -2.318 2.318 1.761) 3.721 4.596 ( 2.694 -2.694 2.270) 4.435 4.742 ( -1.011 1.011 -2.901) 3.235 4.744 ( 1.315 -1.315 -0.329) 1.888 4.841 ( 0.796 -0.796 0.442) 1.210 4.869 ( 1.966 -1.966 0.334) 2.801 4.884 ( 0.168 -0.168 -2.134) 2.148 4.958 ( 0.087 -0.087 -1.949) 1.953 4.960 ( 0.618 -0.618 0.001) 0.873 4.997 ( 1.119 -1.119 -0.607) 1.695 5.069 ( -1.659 1.659 -3.931) 4.578 5.156 ( -0.392 0.392 3.148) 3.196 5.164 ( 1.045 -1.045 -4.382) 4.625 5.243 ( -0.334 0.334 -1.493) 1.566 5.402 ( 2.435 -2.435 0.984) 3.581 5.417 ( 2.564 -2.564 0.322) 3.640 5.531 ( 6.347 -6.347 0.787) 9.011 5.581 ( 4.186 -4.186 2.144) 6.296 5.768 ( 3.963 -3.963 0.809) 5.663 5.784 ( 0.031 -0.031 0.180) 0.185 5.840 ( 2.902 -2.902 -1.983) 4.558 5.864 ( 3.906 -3.906 -1.965) 5.863 5.994 ( 2.660 -2.660 0.386) 3.782 6.024 ( 4.194 -4.194 0.914) 6.001 6.109 ( 3.558 -3.558 -1.882) 5.372 6.113 ( 2.070 -2.070 -1.304) 3.205 6.152 ( 1.164 -1.164 0.809) 1.833 6.160 ( 0.339 -0.339 -1.495) 1.570 6.240 ( 2.973 -2.973 -0.207) 4.209 6.266 ( 3.851 -3.851 0.192) 5.449 6.306 ( 5.430 -5.430 2.244) 8.001 6.323 ( 5.569 -5.569 -0.597) 7.898 6.385 ( 6.909 -6.909 -0.649) 9.792 6.426 ( 4.676 -4.676 1.761) 6.843 6.632 ( 1.562 -1.562 -0.234) 2.221 6.679 ( 0.673 -0.673 1.376) 1.673 6.735 ( 3.280 -3.280 -1.537) 4.886 6.819 ( 3.572 -3.572 3.380) 6.078 7.004 ( 1.166 -1.166 1.870) 2.493 7.012 ( 0.056 -0.056 0.712) 0.717 7.106 ( 1.402 -1.402 -3.026) 3.618 7.149 ( 1.464 -1.464 0.574) 2.149 7.291 ( -4.673 4.673 -2.321) 7.004 7.337 ( -2.275 2.275 -1.710) 3.644 7.436 ( -0.758 0.758 -3.080) 3.261 7.461 ( -0.485 0.485 2.729) 2.813 7.482 ( -0.803 0.803 2.917) 3.131 7.505 ( -1.053 1.053 -0.393) 1.540 7.685 ( -0.711 0.711 0.670) 1.208 7.686 ( 1.367 -1.367 2.111) 2.863 7.975 ( -5.128 5.128 -2.998) 7.847 8.063 ( -4.606 4.606 -0.194) 6.516 8.086 ( -6.088 6.088 -1.387) 8.721 8.207 ( -6.222 6.222 4.383) 9.830 8.239 ( -4.597 4.597 -0.698) 6.539 8.323 ( -6.134 6.134 -1.145) 8.750 8.368 ( -1.802 1.802 3.936) 4.689 8.370 ( -2.509 2.509 -0.474) 3.580 8.403 ( -2.445 2.445 -0.889) 3.570 8.478 ( -0.785 0.785 2.663) 2.885 8.516 ( -1.092 1.092 -0.823) 1.750 8.523 ( -1.923 1.923 -2.324) 3.577 8.585 ( 1.580 -1.580 -0.142) 2.239 8.715 ( 0.010 -0.010 2.412) 2.412 8.726 ( 1.551 -1.551 -2.221) 3.122 8.767 ( 2.677 -2.677 -1.618) 4.117 8.869 ( 1.862 -1.862 -0.829) 2.760 8.896 ( 1.042 -1.042 -2.614) 3.001 8.943 ( 0.468 -0.468 -0.839) 1.069 8.948 ( 2.943 -2.943 0.487) 4.190 9.025 ( 1.316 -1.316 -0.199) 1.871 9.127 ( -2.052 2.052 -0.030) 2.903 9.138 ( 1.523 -1.523 -0.089) 2.156 9.177 ( 2.255 -2.255 2.630) 4.133 9.287 ( 2.402 -2.402 -0.062) 3.397 9.297 ( 1.558 -1.558 -0.313) 2.226 9.457 ( -1.264 1.264 -0.406) 1.833 9.509 ( 0.902 -0.902 1.299) 1.821 9.575 ( -2.678 2.678 -1.982) 4.275 9.636 ( -1.707 1.707 -0.657) 2.502 9.717 ( 2.393 -2.393 0.128) 3.387 9.734 ( 2.356 -2.356 2.054) 3.914 ======================= Grid point 22 (12/26) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( 15.097 6.078 0.000) 16.275 1.979 ( 11.645 7.175 0.000) 13.678 1.983 ( 12.178 1.791 0.000) 12.309 2.115 ( 4.053 -3.217 0.000) 5.174 2.249 ( 5.109 -6.162 0.000) 8.005 2.297 ( 3.686 -7.389 0.000) 8.258 2.368 ( -0.950 -5.941 0.000) 6.016 2.427 ( 0.070 2.295 -0.000) 2.296 2.494 ( -1.817 2.962 -0.000) 3.475 2.564 ( -6.490 -6.136 -0.000) 8.931 2.673 ( -2.473 0.815 -0.000) 2.604 2.779 ( -3.091 2.820 -0.000) 4.184 2.840 ( -1.194 0.196 -0.000) 1.210 2.897 ( -4.733 0.207 -0.000) 4.737 2.972 ( 4.242 2.504 0.000) 4.926 3.084 ( -1.182 -0.976 -0.000) 1.533 3.170 ( 8.767 6.181 0.000) 10.727 3.239 ( -0.850 10.961 -0.000) 10.994 3.348 ( -0.770 2.624 -0.000) 2.735 3.468 ( 7.949 7.661 0.000) 11.040 3.535 ( 4.185 -3.340 0.000) 5.355 3.571 ( 0.692 -7.315 0.000) 7.348 3.667 ( 3.209 -0.785 0.000) 3.303 3.682 ( -0.722 -2.900 0.000) 2.989 3.757 ( 1.041 -1.596 0.000) 1.905 3.799 ( -1.933 3.479 -0.000) 3.980 3.892 ( 2.088 -4.366 0.000) 4.840 3.976 ( -1.266 -6.009 0.000) 6.141 4.019 ( 3.741 1.974 0.000) 4.230 4.072 ( 9.778 -5.684 0.000) 11.310 4.086 ( 1.060 0.311 0.000) 1.105 4.200 ( -3.694 4.231 -0.000) 5.617 4.253 ( -1.097 -1.525 0.000) 1.879 4.322 ( 5.798 3.913 0.000) 6.995 4.368 ( 4.208 -9.691 0.000) 10.565 4.508 ( 3.153 1.292 0.000) 3.407 4.535 ( 4.124 -2.763 0.000) 4.964 4.559 ( 1.574 -0.161 0.000) 1.583 4.579 ( 2.964 -0.578 0.000) 3.019 4.596 ( 0.176 -0.121 0.000) 0.214 4.714 ( 2.949 -0.800 0.000) 3.055 4.778 ( -0.509 -0.335 -0.000) 0.610 4.824 ( -0.617 1.027 -0.000) 1.198 4.837 ( 0.036 -1.651 0.000) 1.651 4.882 ( -1.766 3.090 -0.000) 3.559 4.910 ( 2.529 1.776 0.000) 3.090 4.971 ( -0.255 0.729 -0.000) 0.772 4.987 ( -0.421 1.607 -0.000) 1.661 5.079 ( -1.351 4.935 -0.000) 5.116 5.155 ( 2.084 -0.865 0.000) 2.257 5.210 ( -2.154 1.825 -0.000) 2.823 5.223 ( 1.407 0.067 0.000) 1.408 5.359 ( -4.352 -0.475 -0.000) 4.378 5.403 ( -5.535 2.077 -0.000) 5.912 5.456 ( -7.001 -2.565 -0.000) 7.456 5.517 ( -8.489 -4.624 -0.000) 9.667 5.729 ( -5.856 0.977 -0.000) 5.937 5.731 ( -4.372 0.576 -0.000) 4.410 5.806 ( 1.751 0.915 0.000) 1.976 5.850 ( -0.746 2.445 -0.000) 2.557 5.959 ( -4.194 -1.766 -0.000) 4.550 5.993 ( -6.886 -0.853 -0.000) 6.939 6.042 ( 2.260 1.766 0.000) 2.868 6.094 ( -0.809 2.343 -0.000) 2.479 6.125 ( 0.913 -0.940 0.000) 1.310 6.155 ( -0.915 -1.006 0.000) 1.359 6.187 ( -4.125 1.544 -0.000) 4.405 6.227 ( -3.616 0.269 -0.000) 3.626 6.256 ( -7.830 -0.899 -0.000) 7.881 6.279 ( -7.437 -1.476 -0.000) 7.582 6.333 ( -7.715 1.782 -0.000) 7.918 6.393 ( -7.744 -2.111 -0.000) 8.027 6.606 ( 2.961 0.538 0.000) 3.009 6.672 ( -1.223 -0.872 -0.000) 1.502 6.717 ( -2.524 1.138 -0.000) 2.769 6.815 ( -4.963 -3.485 -0.000) 6.065 6.967 ( -0.798 0.017 -0.000) 0.798 7.002 ( -3.004 -0.837 -0.000) 3.118 7.099 ( -0.176 1.552 -0.000) 1.562 7.140 ( -2.252 -0.172 -0.000) 2.259 7.338 ( 2.093 1.112 0.000) 2.370 7.360 ( 2.446 1.907 0.000) 3.101 7.391 ( 6.017 0.207 0.000) 6.020 7.490 ( 0.599 -2.056 0.000) 2.141 7.506 ( 1.183 1.111 0.000) 1.623 7.538 ( 1.065 2.407 -0.000) 2.632 7.616 ( 1.730 -4.136 0.000) 4.483 7.731 ( -5.809 -1.369 -0.000) 5.968 8.056 ( 6.348 3.789 0.000) 7.393 8.103 ( 4.190 -0.072 0.000) 4.191 8.187 ( 6.593 3.361 0.000) 7.400 8.218 ( 8.904 -4.539 0.000) 9.994 8.298 ( 6.723 -2.053 0.000) 7.029 8.343 ( 2.531 0.020 0.000) 2.532 8.395 ( 2.111 -0.775 0.000) 2.249 8.438 ( 1.834 1.326 0.000) 2.263 8.440 ( 2.516 -4.109 0.000) 4.819 8.507 ( 0.497 -2.809 0.000) 2.852 8.515 ( 0.154 1.615 -0.000) 1.622 8.540 ( -0.365 1.291 -0.000) 1.341 8.610 ( 1.456 -0.381 0.000) 1.505 8.626 ( 2.651 6.736 -0.000) 7.239 8.686 ( -0.955 -1.488 0.000) 1.768 8.770 ( -0.851 0.300 -0.000) 0.902 8.855 ( -3.942 1.151 -0.000) 4.106 8.869 ( -1.092 -0.702 -0.000) 1.298 8.901 ( -2.733 0.121 -0.000) 2.736 8.942 ( -2.475 0.224 -0.000) 2.485 9.034 ( -0.137 2.191 -0.000) 2.195 9.105 ( 0.149 -0.617 0.000) 0.634 9.146 ( -1.489 -2.553 0.000) 2.955 9.190 ( -3.451 1.129 -0.000) 3.631 9.234 ( 0.024 -1.102 0.000) 1.102 9.281 ( -3.054 0.474 -0.000) 3.090 9.479 ( 0.315 0.611 -0.000) 0.687 9.498 ( -0.584 -1.156 0.000) 1.296 9.614 ( 1.773 2.316 -0.000) 2.917 9.657 ( -1.163 0.995 -0.000) 1.530 9.678 ( 0.490 -0.940 0.000) 1.060 9.714 ( -1.083 -2.086 0.000) 2.350 ======================= Grid point 28 (13/26) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 15.502 -15.502 16.161) 27.236 1.069 ( 16.042 -16.042 16.010) 27.767 1.794 ( 18.063 -18.063 25.750) 36.271 1.802 ( 3.584 -3.584 -14.027) 14.915 1.936 ( 11.539 -11.539 -11.065) 19.716 2.164 ( -1.878 1.878 0.905) 2.806 2.336 ( -0.319 0.319 -6.724) 6.739 2.526 ( -2.940 2.940 3.934) 5.723 2.577 ( -3.315 3.315 -3.342) 5.757 2.639 ( -3.082 3.082 1.646) 4.659 2.665 ( 0.615 -0.615 2.143) 2.313 2.784 ( 5.832 -5.832 1.631) 8.407 2.787 ( -1.486 1.486 1.171) 2.405 2.887 ( -1.558 1.558 4.761) 5.246 2.988 ( 1.703 -1.703 -4.184) 4.828 3.048 ( -1.082 1.082 2.409) 2.854 3.110 ( 1.309 -1.309 2.796) 3.353 3.118 ( -0.045 0.045 1.596) 1.597 3.185 ( -2.304 2.304 -2.334) 4.009 3.245 ( 1.961 -1.961 2.199) 3.540 3.343 ( 4.513 -4.513 -8.528) 10.652 3.412 ( 6.678 -6.678 -3.453) 10.055 3.490 ( 2.557 -2.557 2.157) 4.211 3.572 ( 1.567 -1.567 0.786) 2.351 3.668 ( 4.956 -4.956 -6.808) 9.770 3.668 ( 7.647 -7.647 -2.920) 11.201 3.778 ( 0.863 -0.863 -7.510) 7.608 3.870 ( 0.518 -0.518 1.671) 1.824 3.920 ( 2.622 -2.622 -1.699) 4.079 3.954 ( 0.412 -0.412 -4.074) 4.115 4.010 ( 1.917 -1.917 2.512) 3.696 4.066 ( 1.775 -1.775 -0.370) 2.537 4.200 ( 1.036 -1.036 -2.841) 3.196 4.207 ( 2.729 -2.729 -5.558) 6.766 4.336 ( -0.669 0.669 -1.077) 1.434 4.413 ( -2.609 2.609 5.090) 6.287 4.503 ( -0.003 0.003 -1.394) 1.394 4.582 ( -3.726 3.726 1.876) 5.593 4.614 ( -1.459 1.459 1.193) 2.383 4.692 ( 0.095 -0.095 -1.966) 1.970 4.788 ( -3.284 3.284 0.408) 4.662 4.798 ( -0.152 0.152 3.906) 3.912 4.838 ( 1.132 -1.132 -1.705) 2.338 4.871 ( 0.172 -0.172 -2.118) 2.132 4.891 ( 0.152 -0.152 1.053) 1.075 4.958 ( 0.111 -0.111 -0.890) 0.904 4.984 ( -0.831 0.831 1.056) 1.580 5.055 ( -0.936 0.936 -2.623) 2.938 5.061 ( -1.598 1.598 6.050) 6.458 5.149 ( 0.807 -0.807 0.383) 1.204 5.200 ( -0.926 0.926 7.091) 7.211 5.243 ( 0.378 -0.378 2.783) 2.834 5.420 ( 1.845 -1.845 -1.879) 3.215 5.500 ( -3.051 3.051 -2.668) 5.073 5.662 ( -0.879 0.879 3.939) 4.131 5.700 ( -0.935 0.935 1.969) 2.372 5.799 ( -1.805 1.805 -0.600) 2.622 5.806 ( 0.089 -0.089 -2.025) 2.029 5.958 ( 1.818 -1.818 -1.382) 2.919 5.973 ( -2.728 2.728 -2.470) 4.581 6.096 ( -0.512 0.512 1.164) 1.371 6.129 ( -1.451 1.451 -2.141) 2.966 6.192 ( -1.950 1.950 0.219) 2.767 6.217 ( -0.389 0.389 -0.752) 0.932 6.329 ( -8.141 8.141 4.825) 12.484 6.364 ( -6.779 6.779 1.343) 9.681 6.420 ( -6.954 6.954 1.563) 9.958 6.457 ( -4.791 4.791 -0.703) 6.812 6.556 ( -5.789 5.789 -0.743) 8.221 6.598 ( -6.871 6.871 -1.527) 9.836 6.663 ( -6.287 6.287 -0.078) 8.891 6.724 ( -7.629 7.629 -0.426) 10.798 6.772 ( -4.240 4.240 -1.506) 6.183 6.804 ( -5.181 5.181 -0.615) 7.352 6.914 ( -3.967 3.967 2.804) 6.272 6.937 ( 0.163 -0.163 -0.634) 0.674 7.039 ( 1.594 -1.594 2.398) 3.291 7.058 ( -1.880 1.880 -0.411) 2.691 7.068 ( -1.600 1.600 -3.019) 3.773 7.178 ( -0.944 0.944 -3.383) 3.637 7.207 ( -0.548 0.548 3.539) 3.623 7.287 ( 0.379 -0.379 -0.208) 0.575 7.384 ( 2.749 -2.749 -4.501) 5.948 7.392 ( 1.450 -1.450 -0.833) 2.213 7.454 ( 0.673 -0.673 -3.759) 3.878 7.465 ( 1.920 -1.920 -2.786) 3.890 7.595 ( 2.212 -2.212 3.709) 4.852 7.650 ( 1.563 -1.563 2.572) 3.392 7.793 ( 4.960 -4.960 -1.229) 7.122 7.818 ( 7.130 -7.130 -0.824) 10.117 7.889 ( 3.630 -3.630 4.815) 7.038 7.914 ( 6.841 -6.841 1.072) 9.733 8.081 ( 2.094 -2.094 0.757) 3.057 8.102 ( 3.702 -3.702 0.612) 5.271 8.195 ( 3.092 -3.092 -1.939) 4.784 8.240 ( 4.625 -4.625 -1.067) 6.627 8.359 ( 2.352 -2.352 -0.378) 3.348 8.361 ( 2.921 -2.921 -0.657) 4.183 8.448 ( 0.692 -0.692 0.942) 1.359 8.477 ( 0.899 -0.899 -0.060) 1.273 8.615 ( 2.298 -2.298 1.263) 3.486 8.652 ( 3.071 -3.071 -1.648) 4.645 8.714 ( 1.204 -1.204 -0.353) 1.738 8.848 ( 1.175 -1.175 1.366) 2.151 8.881 ( -2.649 2.649 0.571) 3.789 8.956 ( -1.463 1.463 -0.227) 2.082 9.029 ( -2.948 2.948 3.978) 5.762 9.047 ( -1.816 1.816 -0.388) 2.597 9.091 ( -1.186 1.186 1.371) 2.167 9.098 ( -2.318 2.318 -0.443) 3.308 9.224 ( 0.209 -0.209 -1.279) 1.313 9.251 ( -1.274 1.274 -1.093) 2.108 9.318 ( 0.569 -0.569 1.242) 1.480 9.358 ( -1.245 1.245 0.386) 1.802 9.408 ( 0.236 -0.236 0.918) 0.977 9.470 ( 1.929 -1.929 2.404) 3.635 9.481 ( 2.250 -2.250 -0.977) 3.329 9.594 ( 1.410 -1.410 -5.851) 6.182 9.875 ( -4.427 4.427 0.634) 6.292 9.878 ( -5.148 5.148 1.327) 7.401 ======================= Grid point 29 (14/26) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( -21.978 -0.000 -0.000) 21.978 1.186 ( -27.072 -0.000 -0.000) 27.072 1.811 ( -4.089 -0.000 -0.000) 4.089 2.049 ( -21.814 -0.000 -0.000) 21.814 2.075 ( 4.693 0.000 0.000) 4.693 2.250 ( -6.720 -0.000 -0.000) 6.720 2.343 ( 2.402 0.000 0.000) 2.402 2.458 ( 11.056 0.000 0.000) 11.056 2.504 ( 7.255 0.000 0.000) 7.255 2.523 ( -5.742 -0.000 -0.000) 5.742 2.659 ( 7.058 0.000 0.000) 7.058 2.704 ( -2.459 -0.000 -0.000) 2.459 2.721 ( 1.687 0.000 0.000) 1.687 2.942 ( -2.529 -0.000 -0.000) 2.529 2.984 ( 0.326 0.000 0.000) 0.326 3.001 ( -9.181 -0.000 -0.000) 9.181 3.061 ( 2.048 0.000 0.000) 2.048 3.098 ( -7.571 -0.000 -0.000) 7.571 3.314 ( -3.054 -0.000 -0.000) 3.054 3.340 ( -2.695 -0.000 -0.000) 2.695 3.447 ( -2.427 -0.000 -0.000) 2.427 3.582 ( -2.088 -0.000 -0.000) 2.088 3.587 ( -6.705 -0.000 -0.000) 6.705 3.650 ( -0.580 -0.000 -0.000) 0.580 3.669 ( -7.253 -0.000 -0.000) 7.253 3.764 ( 0.376 0.000 0.000) 0.376 3.776 ( -1.473 -0.000 -0.000) 1.473 3.801 ( -5.233 -0.000 -0.000) 5.233 3.984 ( 2.968 0.000 0.000) 2.968 3.998 ( -2.294 -0.000 -0.000) 2.294 4.113 ( 2.061 0.000 0.000) 2.061 4.132 ( 1.996 0.000 0.000) 1.996 4.245 ( -7.858 -0.000 -0.000) 7.858 4.285 ( 6.156 0.000 0.000) 6.156 4.398 ( -10.745 -0.000 -0.000) 10.745 4.416 ( 6.843 0.000 0.000) 6.843 4.437 ( -0.277 -0.000 -0.000) 0.277 4.481 ( -0.006 -0.000 -0.000) 0.006 4.636 ( 0.702 0.000 0.000) 0.702 4.641 ( -0.608 -0.000 -0.000) 0.608 4.685 ( 9.319 0.000 0.000) 9.319 4.736 ( -0.157 -0.000 -0.000) 0.157 4.785 ( 5.401 0.000 0.000) 5.401 4.873 ( 1.128 0.000 0.000) 1.128 4.893 ( 5.441 0.000 0.000) 5.441 4.893 ( -0.066 -0.000 -0.000) 0.066 4.913 ( 3.066 0.000 0.000) 3.066 4.981 ( 5.126 0.000 0.000) 5.126 5.059 ( -5.100 -0.000 -0.000) 5.100 5.134 ( -1.433 -0.000 -0.000) 1.433 5.235 ( -4.633 -0.000 -0.000) 4.633 5.275 ( -3.547 -0.000 -0.000) 3.547 5.453 ( 5.920 0.000 0.000) 5.920 5.522 ( -2.808 -0.000 -0.000) 2.808 5.627 ( -5.547 -0.000 -0.000) 5.547 5.718 ( -0.629 -0.000 -0.000) 0.629 5.788 ( 4.724 0.000 0.000) 4.724 5.829 ( 0.537 0.000 0.000) 0.537 5.888 ( 3.674 0.000 0.000) 3.674 5.971 ( 6.461 0.000 0.000) 6.461 6.023 ( 6.111 0.000 0.000) 6.111 6.060 ( 3.699 0.000 0.000) 3.699 6.092 ( 5.479 0.000 0.000) 5.479 6.156 ( 4.157 0.000 0.000) 4.157 6.161 ( 2.033 0.000 0.000) 2.033 6.357 ( 1.715 0.000 0.000) 1.715 6.381 ( 5.825 0.000 0.000) 5.825 6.458 ( 4.280 0.000 0.000) 4.280 6.511 ( 6.420 0.000 0.000) 6.420 6.603 ( 0.855 0.000 0.000) 0.855 6.691 ( 5.759 0.000 0.000) 5.759 6.759 ( -0.583 -0.000 -0.000) 0.583 6.787 ( 4.757 0.000 0.000) 4.757 6.829 ( 1.506 0.000 0.000) 1.506 6.873 ( -0.822 -0.000 -0.000) 0.822 7.019 ( -3.219 -0.000 -0.000) 3.219 7.061 ( -1.941 -0.000 -0.000) 1.941 7.099 ( 0.724 0.000 0.000) 0.724 7.105 ( 1.727 0.000 0.000) 1.727 7.124 ( 1.885 0.000 0.000) 1.885 7.187 ( 2.019 0.000 0.000) 2.019 7.278 ( -1.488 -0.000 -0.000) 1.488 7.382 ( 1.721 0.000 0.000) 1.721 7.388 ( -0.944 -0.000 -0.000) 0.944 7.416 ( 0.742 0.000 0.000) 0.742 7.495 ( 3.268 0.000 0.000) 3.268 7.538 ( 0.111 0.000 0.000) 0.111 7.585 ( -4.795 -0.000 -0.000) 4.795 7.885 ( -1.383 -0.000 -0.000) 1.383 7.896 ( -4.885 -0.000 -0.000) 4.885 7.937 ( -5.911 -0.000 -0.000) 5.911 8.013 ( -7.735 -0.000 -0.000) 7.735 8.066 ( 4.609 0.000 0.000) 4.609 8.141 ( -6.090 -0.000 -0.000) 6.090 8.255 ( -1.980 -0.000 -0.000) 1.980 8.259 ( -11.875 -0.000 -0.000) 11.875 8.302 ( -7.947 -0.000 -0.000) 7.947 8.360 ( 4.281 0.000 0.000) 4.281 8.477 ( -0.447 -0.000 -0.000) 0.447 8.498 ( -2.154 -0.000 -0.000) 2.154 8.600 ( -0.180 -0.000 -0.000) 0.180 8.717 ( 2.093 0.000 0.000) 2.093 8.725 ( 1.387 0.000 0.000) 1.387 8.790 ( -2.373 -0.000 -0.000) 2.373 8.809 ( 6.091 0.000 0.000) 6.091 8.908 ( -0.214 -0.000 -0.000) 0.214 8.996 ( 2.946 0.000 0.000) 2.946 9.058 ( 2.548 0.000 0.000) 2.548 9.060 ( -2.808 -0.000 -0.000) 2.808 9.070 ( 2.877 0.000 0.000) 2.877 9.180 ( 2.934 0.000 0.000) 2.934 9.261 ( -4.664 -0.000 -0.000) 4.664 9.271 ( 2.450 0.000 0.000) 2.450 9.413 ( 0.538 0.000 0.000) 0.538 9.424 ( -2.648 -0.000 -0.000) 2.648 9.509 ( -4.826 -0.000 -0.000) 4.826 9.517 ( -3.491 -0.000 -0.000) 3.491 9.713 ( 1.215 0.000 0.000) 1.215 9.750 ( 6.294 0.000 0.000) 6.294 9.848 ( 4.074 0.000 0.000) 4.074 ======================= Grid point 30 (15/26) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 15.279 0.000 22.493) 27.192 0.913 ( 20.531 0.000 20.894) 29.293 1.568 ( 29.455 0.000 41.135) 50.594 1.767 ( 2.764 -0.000 -18.466) 18.672 1.829 ( 7.288 -0.000 -19.665) 20.972 2.181 ( -6.046 -0.000 -0.846) 6.105 2.415 ( 0.997 -0.000 -3.442) 3.583 2.471 ( 3.412 0.000 4.850) 5.930 2.557 ( -7.069 -0.000 -1.172) 7.166 2.658 ( -2.521 -0.000 0.663) 2.607 2.702 ( -2.380 -0.000 3.898) 4.567 2.738 ( 4.520 0.000 1.972) 4.931 2.827 ( -7.423 -0.000 -1.420) 7.558 2.904 ( 1.190 0.000 6.318) 6.430 2.944 ( -0.040 -0.000 -4.493) 4.493 3.051 ( -3.969 -0.000 0.071) 3.970 3.092 ( -0.224 0.000 2.238) 2.249 3.126 ( -4.394 -0.000 1.590) 4.673 3.184 ( 8.489 0.000 -1.570) 8.633 3.260 ( 7.187 0.000 -1.473) 7.337 3.297 ( 2.855 -0.000 -12.311) 12.637 3.397 ( 8.799 0.000 -2.761) 9.222 3.480 ( 4.918 0.000 -3.870) 6.258 3.503 ( 6.929 0.000 -0.462) 6.945 3.535 ( 6.905 0.000 1.308) 7.028 3.666 ( -0.456 -0.000 -7.786) 7.799 3.759 ( 1.825 0.000 4.049) 4.442 3.826 ( 2.866 0.000 -4.590) 5.412 3.899 ( -2.317 -0.000 -0.356) 2.344 3.957 ( 4.494 0.000 -4.653) 6.469 3.988 ( -0.390 0.000 7.387) 7.397 4.069 ( 3.180 0.000 2.825) 4.253 4.155 ( -0.226 -0.000 -7.097) 7.100 4.199 ( 3.417 0.000 -6.189) 7.069 4.351 ( -5.180 -0.000 -0.704) 5.227 4.463 ( -1.913 -0.000 2.851) 3.433 4.504 ( 1.144 0.000 -0.539) 1.264 4.598 ( -3.406 -0.000 1.168) 3.601 4.627 ( -3.391 -0.000 1.555) 3.731 4.706 ( -1.837 -0.000 0.039) 1.837 4.779 ( -2.313 -0.000 -0.616) 2.394 4.808 ( 0.571 0.000 3.758) 3.801 4.840 ( 0.051 -0.000 -1.599) 1.600 4.856 ( 2.129 0.000 -2.996) 3.676 4.904 ( 0.076 0.000 0.568) 0.573 4.957 ( -2.397 -0.000 -1.100) 2.637 4.974 ( -2.423 -0.000 0.275) 2.438 5.076 ( 0.127 0.000 0.143) 0.191 5.088 ( -1.707 -0.000 2.990) 3.443 5.124 ( 0.133 0.000 1.076) 1.084 5.216 ( -0.395 0.000 7.440) 7.450 5.243 ( 3.054 0.000 3.988) 5.023 5.401 ( 3.733 0.000 -2.178) 4.322 5.534 ( -3.532 -0.000 -1.195) 3.729 5.670 ( -2.247 -0.000 3.525) 4.180 5.720 ( 0.418 0.000 0.500) 0.651 5.799 ( -0.374 -0.000 -0.785) 0.870 5.842 ( -1.668 -0.000 -0.632) 1.784 5.899 ( 1.113 0.000 -0.747) 1.341 6.012 ( 0.708 -0.000 -3.827) 3.892 6.088 ( -1.815 -0.000 0.347) 1.848 6.144 ( 0.538 -0.000 -1.333) 1.438 6.190 ( -3.892 -0.000 -0.833) 3.981 6.230 ( -2.053 -0.000 0.558) 2.128 6.383 ( -13.459 -0.000 3.896) 14.011 6.451 ( -8.887 -0.000 0.426) 8.897 6.507 ( -5.283 -0.000 -0.371) 5.296 6.555 ( -4.551 -0.000 -0.364) 4.566 6.628 ( -4.602 -0.000 0.715) 4.658 6.687 ( -8.385 -0.000 -0.276) 8.390 6.776 ( 0.854 0.000 2.124) 2.290 6.788 ( -6.619 -0.000 -0.908) 6.681 6.844 ( -0.619 -0.000 1.212) 1.361 6.877 ( -4.678 -0.000 -1.738) 4.990 6.894 ( 0.640 0.000 1.480) 1.613 6.956 ( 0.913 0.000 0.842) 1.242 7.052 ( -1.591 -0.000 0.898) 1.827 7.098 ( -1.124 -0.000 -1.892) 2.201 7.150 ( -0.520 -0.000 0.372) 0.639 7.165 ( -3.418 -0.000 0.457) 3.448 7.227 ( -4.337 -0.000 -2.451) 4.981 7.268 ( -0.258 -0.000 -2.174) 2.189 7.306 ( -1.046 -0.000 -4.499) 4.619 7.374 ( 1.137 -0.000 -2.614) 2.850 7.418 ( 0.557 -0.000 -2.371) 2.435 7.452 ( 1.473 -0.000 -3.741) 4.021 7.572 ( 1.501 0.000 2.552) 2.961 7.619 ( 0.719 0.000 2.399) 2.504 7.724 ( 7.120 0.000 -2.831) 7.663 7.755 ( 11.387 0.000 0.510) 11.399 7.823 ( 3.689 0.000 5.126) 6.316 7.844 ( 4.214 0.000 5.376) 6.831 8.054 ( 2.275 0.000 0.247) 2.289 8.083 ( 5.833 0.000 0.990) 5.917 8.128 ( 1.028 0.000 -0.630) 1.205 8.236 ( 4.336 0.000 1.137) 4.483 8.264 ( 0.510 -0.000 -1.155) 1.263 8.367 ( 4.661 0.000 -5.011) 6.843 8.438 ( -0.186 0.000 1.569) 1.580 8.461 ( 1.147 0.000 1.554) 1.931 8.567 ( 3.104 0.000 1.675) 3.527 8.630 ( 6.128 0.000 -1.114) 6.228 8.693 ( -0.413 -0.000 -1.017) 1.098 8.828 ( -0.832 -0.000 0.501) 0.971 8.922 ( -1.654 -0.000 -0.079) 1.656 8.966 ( -1.114 -0.000 -3.342) 3.523 9.038 ( -4.100 -0.000 3.439) 5.352 9.092 ( -1.693 -0.000 0.637) 1.809 9.125 ( -3.014 -0.000 1.617) 3.420 9.151 ( -1.326 -0.000 0.741) 1.519 9.182 ( -0.410 -0.000 0.438) 0.600 9.234 ( -1.558 -0.000 -0.899) 1.799 9.301 ( -0.649 -0.000 0.906) 1.115 9.393 ( 0.888 0.000 0.647) 1.099 9.410 ( 0.886 0.000 0.303) 0.937 9.435 ( 1.099 0.000 0.599) 1.252 9.466 ( 2.769 0.000 0.703) 2.857 9.584 ( 6.370 0.000 -6.918) 9.404 9.916 ( -6.943 -0.000 1.336) 7.071 9.958 ( -6.162 -0.000 1.673) 6.385 ======================= Grid point 34 (16/26) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( -0.000 11.799 0.000) 11.799 1.931 ( 0.000 16.329 0.000) 16.329 2.013 ( 0.000 9.686 0.000) 9.686 2.105 ( 0.000 5.731 0.000) 5.731 2.256 ( 0.000 4.714 0.000) 4.714 2.276 ( 0.000 1.799 0.000) 1.799 2.415 ( 0.000 0.139 -0.000) 0.139 2.437 ( -0.000 0.061 0.000) 0.061 2.517 ( 0.000 -2.438 -0.000) 2.438 2.536 ( 0.000 1.158 0.000) 1.158 2.662 ( 0.000 -6.714 -0.000) 6.714 2.693 ( -0.000 -9.612 0.000) 9.612 2.856 ( -0.000 4.719 0.000) 4.719 2.908 ( 0.000 -3.813 0.000) 3.813 3.031 ( 0.000 6.484 -0.000) 6.484 3.053 ( 0.000 -4.222 -0.000) 4.222 3.198 ( 0.000 -0.205 -0.000) 0.205 3.225 ( 0.000 8.123 0.000) 8.123 3.395 ( 0.000 2.999 0.000) 2.999 3.434 ( -0.000 -2.922 -0.000) 2.922 3.540 ( 0.000 2.344 -0.000) 2.344 3.545 ( -0.000 6.898 0.000) 6.898 3.631 ( 0.000 6.105 0.000) 6.105 3.704 ( -0.000 1.849 0.000) 1.849 3.728 ( 0.000 -2.357 -0.000) 2.357 3.842 ( 0.000 0.716 0.000) 0.716 3.896 ( 0.000 0.892 -0.000) 0.892 3.912 ( 0.000 -1.653 0.000) 1.653 4.035 ( 0.000 1.201 0.000) 1.201 4.070 ( -0.000 3.083 -0.000) 3.083 4.157 ( -0.000 5.027 0.000) 5.027 4.189 ( 0.000 -1.235 -0.000) 1.235 4.263 ( 0.000 0.176 0.000) 0.176 4.306 ( 0.000 3.882 -0.000) 3.882 4.384 ( 0.000 6.028 0.000) 6.028 4.497 ( 0.000 4.593 0.000) 4.593 4.536 ( 0.000 2.832 0.000) 2.832 4.549 ( 0.000 1.112 0.000) 1.112 4.584 ( 0.000 1.503 0.000) 1.503 4.584 ( -0.000 2.151 -0.000) 2.151 4.754 ( 0.000 -0.628 -0.000) 0.628 4.761 ( -0.000 0.294 0.000) 0.294 4.805 ( 0.000 1.844 -0.000) 1.844 4.860 ( -0.000 -3.978 0.000) 3.978 4.868 ( 0.000 3.665 -0.000) 3.665 4.888 ( 0.000 1.131 0.000) 1.131 4.969 ( 0.000 0.649 0.000) 0.649 4.987 ( 0.000 -0.690 0.000) 0.690 5.112 ( 0.000 -1.690 0.000) 1.690 5.158 ( -0.000 1.312 -0.000) 1.312 5.181 ( 0.000 -1.399 0.000) 1.399 5.228 ( 0.000 1.195 0.000) 1.195 5.353 ( 0.000 -5.192 0.000) 5.192 5.401 ( 0.000 -5.916 0.000) 5.916 5.464 ( 0.000 -6.989 0.000) 6.989 5.520 ( 0.000 -7.794 0.000) 7.794 5.696 ( 0.000 -6.409 0.000) 6.409 5.750 ( 0.000 -3.322 0.000) 3.322 5.823 ( 0.000 0.819 0.000) 0.819 5.848 ( 0.000 -0.742 0.000) 0.742 5.964 ( 0.000 -3.672 0.000) 3.672 5.970 ( 0.000 -5.282 0.000) 5.282 6.058 ( 0.000 1.941 0.000) 1.941 6.099 ( 0.000 0.014 0.000) 0.014 6.130 ( 0.000 -1.143 0.000) 1.143 6.148 ( 0.000 -1.680 -0.000) 1.680 6.208 ( 0.000 -0.869 0.000) 0.869 6.229 ( 0.000 -5.558 -0.000) 5.558 6.238 ( -0.000 -8.134 0.000) 8.134 6.287 ( 0.000 -5.672 0.000) 5.672 6.325 ( 0.000 -9.209 0.000) 9.209 6.382 ( 0.000 -7.360 0.000) 7.360 6.617 ( 0.000 1.828 0.000) 1.828 6.673 ( 0.000 -1.176 0.000) 1.176 6.712 ( 0.000 -2.760 0.000) 2.760 6.781 ( 0.000 -6.003 0.000) 6.003 6.981 ( 0.000 0.744 0.000) 0.744 7.024 ( 0.000 -1.205 0.000) 1.205 7.085 ( 0.000 -1.183 0.000) 1.183 7.132 ( 0.000 -2.458 -0.000) 2.458 7.351 ( 0.000 4.187 0.000) 4.187 7.369 ( 0.000 2.577 0.000) 2.577 7.433 ( 0.000 3.351 0.000) 3.351 7.450 ( 0.000 0.978 -0.000) 0.978 7.496 ( 0.000 0.036 0.000) 0.036 7.555 ( 0.000 1.406 0.000) 1.406 7.600 ( -0.000 1.137 -0.000) 1.137 7.724 ( 0.000 -4.834 -0.000) 4.834 8.045 ( 0.000 6.085 -0.000) 6.085 8.083 ( 0.000 6.809 0.000) 6.809 8.208 ( 0.000 7.855 0.000) 7.855 8.245 ( -0.000 2.005 -0.000) 2.005 8.315 ( 0.000 3.881 -0.000) 3.881 8.326 ( -0.000 9.403 0.000) 9.403 8.387 ( 0.000 2.058 0.000) 2.058 8.439 ( 0.000 1.100 0.000) 1.100 8.452 ( 0.000 0.343 0.000) 0.343 8.479 ( 0.000 2.241 -0.000) 2.241 8.531 ( 0.000 -0.469 0.000) 0.469 8.551 ( 0.000 0.164 0.000) 0.164 8.598 ( 0.000 2.663 -0.000) 2.663 8.617 ( -0.000 2.130 0.000) 2.130 8.705 ( 0.000 0.506 0.000) 0.506 8.758 ( 0.000 -3.788 -0.000) 3.788 8.853 ( 0.000 -2.059 0.000) 2.059 8.869 ( 0.000 -1.078 0.000) 1.078 8.901 ( 0.000 -3.601 0.000) 3.601 8.945 ( 0.000 -2.935 -0.000) 2.935 9.023 ( 0.000 0.743 0.000) 0.743 9.105 ( 0.000 -0.106 -0.000) 0.106 9.158 ( 0.000 -3.000 0.000) 3.000 9.184 ( 0.000 -1.421 0.000) 1.421 9.236 ( -0.000 -0.732 -0.000) 0.732 9.282 ( 0.000 -2.904 0.000) 2.904 9.478 ( 0.000 0.165 0.000) 0.165 9.495 ( 0.000 -0.634 0.000) 0.634 9.613 ( 0.000 1.760 0.000) 1.760 9.667 ( 0.000 0.333 0.000) 0.333 9.689 ( 0.000 -0.407 0.000) 0.407 9.696 ( -0.000 -1.487 -0.000) 1.487 ======================= Grid point 36 (17/26) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( 15.459 10.029 0.000) 18.428 1.758 ( 8.332 -6.060 0.000) 10.302 1.774 ( 7.641 15.827 -0.000) 17.575 2.039 ( 3.239 -8.688 0.000) 9.272 2.106 ( 7.867 -8.125 0.000) 11.310 2.206 ( 3.328 -8.939 0.000) 9.539 2.379 ( 0.222 0.001 0.000) 0.222 2.420 ( 0.540 0.758 -0.000) 0.930 2.480 ( 1.811 -0.210 0.000) 1.823 2.622 ( -2.230 -1.597 -0.000) 2.743 2.727 ( 2.718 4.599 -0.000) 5.342 2.749 ( 2.442 5.578 -0.000) 6.089 2.871 ( 1.934 5.823 -0.000) 6.136 2.906 ( -1.053 0.441 -0.000) 1.141 2.998 ( -2.065 0.601 -0.000) 2.151 3.030 ( 1.223 1.746 -0.000) 2.132 3.153 ( -3.394 0.661 -0.000) 3.458 3.293 ( -2.582 2.938 -0.000) 3.911 3.336 ( 2.211 8.402 -0.000) 8.688 3.347 ( 0.389 6.880 -0.000) 6.891 3.497 ( -0.614 -1.937 0.000) 2.032 3.547 ( 1.547 -9.153 0.000) 9.283 3.592 ( 3.561 -0.168 0.000) 3.564 3.660 ( 0.658 -1.872 0.000) 1.985 3.728 ( 2.913 -9.185 0.000) 9.636 3.787 ( 4.665 0.724 0.000) 4.721 3.842 ( 3.023 -1.053 0.000) 3.201 3.889 ( 1.165 -3.982 0.000) 4.149 3.955 ( 2.631 -3.358 0.000) 4.266 3.990 ( 1.605 3.674 -0.000) 4.009 4.083 ( 1.669 -5.792 0.000) 6.028 4.162 ( 3.949 3.989 -0.000) 5.613 4.243 ( 4.903 -4.073 0.000) 6.374 4.304 ( -2.070 -1.710 -0.000) 2.686 4.347 ( -5.512 -0.221 -0.000) 5.516 4.393 ( 4.903 -4.439 0.000) 6.614 4.486 ( 2.055 -1.642 0.000) 2.630 4.530 ( 1.417 -2.704 0.000) 3.053 4.547 ( 0.186 -0.708 0.000) 0.732 4.599 ( -1.131 3.221 -0.000) 3.414 4.683 ( 1.048 3.127 -0.000) 3.298 4.778 ( -0.246 1.192 -0.000) 1.217 4.795 ( 3.017 5.181 -0.000) 5.995 4.835 ( 0.666 2.243 -0.000) 2.340 4.862 ( 1.626 -4.298 0.000) 4.595 4.918 ( 3.147 1.069 0.000) 3.324 4.927 ( -0.518 3.688 -0.000) 3.725 4.978 ( 0.967 1.367 -0.000) 1.674 5.082 ( -0.673 -0.374 -0.000) 0.770 5.140 ( -0.011 -1.223 0.000) 1.223 5.269 ( -3.624 0.540 -0.000) 3.664 5.292 ( -3.665 3.620 -0.000) 5.152 5.387 ( 0.262 -1.723 0.000) 1.743 5.487 ( -3.466 -1.501 -0.000) 3.777 5.632 ( -7.751 -1.162 -0.000) 7.837 5.656 ( -5.725 1.809 -0.000) 6.004 5.758 ( 0.443 1.180 -0.000) 1.260 5.779 ( -0.431 -1.503 0.000) 1.564 5.822 ( -1.297 0.433 -0.000) 1.368 5.879 ( -0.341 -0.765 0.000) 0.838 5.993 ( 0.720 1.009 -0.000) 1.239 6.014 ( 2.643 0.264 0.000) 2.656 6.072 ( -0.963 1.954 -0.000) 2.178 6.100 ( -1.065 -0.858 -0.000) 1.367 6.141 ( 0.206 -0.479 0.000) 0.521 6.253 ( -7.667 -0.133 -0.000) 7.669 6.303 ( -5.765 3.962 -0.000) 6.995 6.358 ( -9.669 -1.486 -0.000) 9.782 6.389 ( -4.187 -0.246 -0.000) 4.194 6.453 ( -5.789 -0.211 -0.000) 5.793 6.511 ( -10.764 0.569 -0.000) 10.779 6.545 ( -3.933 -4.875 0.000) 6.264 6.679 ( -12.428 0.346 -0.000) 12.433 6.755 ( -6.800 -0.366 -0.000) 6.810 6.814 ( -6.483 1.366 -0.000) 6.625 6.900 ( -3.393 -0.613 -0.000) 3.448 7.006 ( -3.345 -1.188 -0.000) 3.550 7.055 ( -1.823 -1.619 -0.000) 2.438 7.122 ( -1.018 0.522 -0.000) 1.143 7.167 ( 1.868 1.209 0.000) 2.225 7.251 ( 3.076 3.455 -0.000) 4.626 7.303 ( 0.839 -1.291 0.000) 1.540 7.342 ( 0.572 -0.941 0.000) 1.101 7.441 ( 4.711 -1.334 0.000) 4.896 7.468 ( 3.105 -1.298 0.000) 3.365 7.504 ( 3.430 2.514 0.000) 4.253 7.553 ( 3.076 -2.772 0.000) 4.141 7.796 ( 2.471 2.422 0.000) 3.459 7.922 ( 3.591 2.363 0.000) 4.299 7.963 ( 7.859 -1.461 0.000) 7.994 8.018 ( 7.642 -5.940 0.000) 9.679 8.110 ( 3.255 3.007 0.000) 4.432 8.151 ( 6.032 -1.031 0.000) 6.120 8.292 ( 3.099 0.734 0.000) 3.185 8.308 ( 3.791 -3.605 0.000) 5.231 8.367 ( 3.307 5.662 -0.000) 6.557 8.452 ( 1.360 -2.315 0.000) 2.685 8.461 ( 0.136 1.829 -0.000) 1.834 8.495 ( 1.562 -0.274 0.000) 1.586 8.530 ( 1.164 -2.273 0.000) 2.554 8.581 ( 1.124 3.138 -0.000) 3.333 8.612 ( -1.096 1.224 -0.000) 1.643 8.660 ( 2.493 -2.211 0.000) 3.333 8.786 ( -0.662 1.476 -0.000) 1.618 8.864 ( 1.260 -1.623 0.000) 2.055 8.903 ( 1.124 2.701 -0.000) 2.926 8.970 ( -2.368 0.931 -0.000) 2.545 8.972 ( -3.467 0.592 -0.000) 3.517 9.037 ( 0.081 0.806 -0.000) 0.810 9.117 ( -0.432 -3.258 0.000) 3.287 9.169 ( -0.372 2.470 -0.000) 2.498 9.212 ( 1.245 -1.003 0.000) 1.599 9.293 ( -5.015 -1.198 -0.000) 5.156 9.356 ( -3.758 0.641 -0.000) 3.812 9.473 ( 0.576 0.907 -0.000) 1.075 9.517 ( -1.315 -1.905 0.000) 2.315 9.581 ( 1.154 2.101 -0.000) 2.397 9.662 ( 0.160 -0.323 0.000) 0.360 9.709 ( -2.715 -0.060 -0.000) 2.716 9.740 ( -1.275 -1.453 0.000) 1.933 ======================= Grid point 39 (18/26) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 10.233 -12.344 0.000) 16.034 1.792 ( 12.344 -10.233 0.000) 16.034 2.030 ( 8.508 -12.117 0.000) 14.806 2.030 ( 12.117 -8.508 0.000) 14.806 2.196 ( -5.235 -6.370 0.000) 8.245 2.196 ( 6.370 5.235 0.000) 8.245 2.364 ( -8.350 -6.950 -0.000) 10.864 2.364 ( 6.950 8.350 -0.000) 10.864 2.549 ( -4.540 1.251 0.000) 4.709 2.549 ( -1.251 4.540 0.000) 4.709 2.783 ( -6.332 0.521 0.000) 6.353 2.783 ( -0.521 6.332 0.000) 6.353 2.905 ( -4.443 -0.752 -0.000) 4.506 2.905 ( 0.752 4.443 -0.000) 4.506 3.019 ( -1.141 -3.035 0.000) 3.243 3.019 ( 3.035 1.141 0.000) 3.243 3.251 ( 0.280 -7.559 0.000) 7.564 3.251 ( 7.559 -0.280 0.000) 7.564 3.385 ( 4.154 -6.067 0.000) 7.353 3.385 ( 6.067 -4.154 0.000) 7.353 3.482 ( 2.578 -5.361 0.000) 5.949 3.482 ( 5.361 -2.578 0.000) 5.949 3.649 ( 0.477 -1.651 0.000) 1.719 3.649 ( 1.651 -0.477 0.000) 1.719 3.718 ( -2.310 -7.238 0.000) 7.598 3.718 ( 7.238 2.310 0.000) 7.598 3.867 ( -0.634 -5.363 0.000) 5.400 3.867 ( 5.363 0.634 0.000) 5.400 3.989 ( 1.892 -6.637 0.000) 6.901 3.989 ( 6.637 -1.892 0.000) 6.901 4.128 ( 1.832 -3.105 0.000) 3.604 4.128 ( 3.105 -1.832 0.000) 3.604 4.244 ( -1.883 -2.216 0.000) 2.909 4.244 ( 2.216 1.883 0.000) 2.909 4.455 ( -0.556 -5.817 0.000) 5.843 4.455 ( 5.817 0.556 0.000) 5.843 4.500 ( 0.751 -1.245 0.000) 1.454 4.500 ( 1.245 -0.751 0.000) 1.454 4.548 ( -1.351 -0.131 0.000) 1.357 4.548 ( 0.131 1.351 0.000) 1.357 4.778 ( -0.494 -0.240 0.000) 0.550 4.778 ( 0.240 0.494 0.000) 0.550 4.840 ( -5.358 -0.871 -0.000) 5.428 4.840 ( 0.871 5.358 -0.000) 5.428 4.932 ( -0.382 -0.720 0.000) 0.815 4.932 ( 0.720 0.382 0.000) 0.815 5.006 ( -2.622 -0.570 0.000) 2.683 5.006 ( 0.570 2.622 0.000) 2.683 5.098 ( -0.698 -2.964 0.000) 3.045 5.098 ( 2.964 0.698 0.000) 3.045 5.252 ( -2.234 0.357 0.000) 2.263 5.252 ( -0.357 2.234 0.000) 2.263 5.402 ( -2.234 -1.132 0.000) 2.504 5.402 ( 1.132 2.234 0.000) 2.504 5.532 ( -7.880 6.606 -0.000) 10.282 5.532 ( -6.606 7.880 -0.000) 10.282 5.774 ( -2.315 -0.012 0.000) 2.315 5.774 ( 0.012 2.315 0.000) 2.315 5.874 ( -5.835 0.376 -0.000) 5.847 5.874 ( -0.376 5.835 -0.000) 5.847 6.007 ( -7.581 1.450 -0.000) 7.719 6.007 ( -1.450 7.581 -0.000) 7.719 6.108 ( -3.532 0.637 -0.000) 3.589 6.108 ( -0.637 3.532 -0.000) 3.589 6.176 ( -3.934 -0.216 0.000) 3.940 6.176 ( 0.216 3.934 0.000) 3.940 6.247 ( -8.680 -2.102 -0.000) 8.931 6.247 ( 2.102 8.680 -0.000) 8.931 6.305 ( -6.074 5.009 0.000) 7.873 6.305 ( -5.009 6.074 0.000) 7.873 6.410 ( -8.084 3.339 -0.000) 8.747 6.410 ( -3.339 8.084 -0.000) 8.747 6.635 ( -2.489 -1.729 0.000) 3.030 6.635 ( 1.729 2.489 0.000) 3.030 6.778 ( -4.481 0.794 0.000) 4.551 6.778 ( -0.794 4.481 0.000) 4.551 6.998 ( -2.727 0.614 -0.000) 2.795 6.998 ( -0.614 2.727 -0.000) 2.795 7.138 ( -2.048 -0.341 -0.000) 2.076 7.138 ( 0.341 2.048 -0.000) 2.076 7.329 ( 1.832 -2.559 0.000) 3.148 7.329 ( 2.559 -1.832 0.000) 3.148 7.432 ( -1.021 -4.105 0.000) 4.230 7.432 ( 4.105 1.021 0.000) 4.230 7.498 ( 0.412 -3.688 0.000) 3.711 7.498 ( 3.688 -0.412 0.000) 3.711 7.674 ( -5.790 -3.803 -0.000) 6.927 7.674 ( 3.803 5.790 -0.000) 6.927 8.051 ( 4.658 -5.157 0.000) 6.949 8.051 ( 5.157 -4.658 0.000) 6.949 8.124 ( 3.841 -8.142 0.000) 9.003 8.124 ( 8.142 -3.841 0.000) 9.003 8.266 ( 1.183 -6.636 0.000) 6.741 8.266 ( 6.636 -1.183 0.000) 6.741 8.356 ( 1.798 -5.379 0.000) 5.672 8.356 ( 5.379 -1.798 0.000) 5.672 8.431 ( 0.758 -2.423 0.000) 2.539 8.431 ( 2.423 -0.758 0.000) 2.539 8.538 ( 0.294 -2.135 0.000) 2.156 8.538 ( 2.135 -0.294 0.000) 2.156 8.641 ( -1.621 -0.423 0.000) 1.675 8.641 ( 0.423 1.621 0.000) 1.675 8.767 ( -1.877 0.354 0.000) 1.910 8.767 ( -0.354 1.877 0.000) 1.910 8.911 ( -3.466 3.098 0.000) 4.649 8.911 ( -3.098 3.466 0.000) 4.649 8.941 ( -3.860 0.586 -0.000) 3.904 8.941 ( -0.586 3.860 -0.000) 3.904 9.087 ( -0.601 -1.148 0.000) 1.296 9.087 ( 1.148 0.601 0.000) 1.296 9.137 ( -3.281 -1.968 -0.000) 3.826 9.137 ( 1.968 3.281 -0.000) 3.826 9.294 ( -3.976 0.254 -0.000) 3.985 9.294 ( -0.254 3.976 -0.000) 3.985 9.479 ( 0.485 -0.518 0.000) 0.709 9.479 ( 0.518 -0.485 0.000) 0.709 9.620 ( 1.296 -2.843 0.000) 3.125 9.620 ( 2.843 -1.296 0.000) 3.125 9.713 ( -3.798 1.082 -0.000) 3.950 9.713 ( -1.082 3.798 -0.000) 3.950 ======================= Grid point 44 (19/26) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -12.255 -0.000 -0.000) 12.255 1.674 ( 11.667 0.000 0.000) 11.667 1.693 ( -21.635 -0.000 -0.000) 21.635 1.979 ( 4.095 0.000 0.000) 4.095 2.031 ( 15.644 0.000 0.000) 15.644 2.175 ( 9.930 0.000 0.000) 9.930 2.366 ( -6.175 -0.000 -0.000) 6.175 2.416 ( 0.911 0.000 0.000) 0.911 2.465 ( 2.173 0.000 0.000) 2.173 2.665 ( -5.020 -0.000 -0.000) 5.020 2.669 ( -4.710 -0.000 -0.000) 4.710 2.749 ( -5.994 -0.000 -0.000) 5.994 2.755 ( -2.510 -0.000 -0.000) 2.510 2.978 ( 2.120 0.000 0.000) 2.120 2.995 ( -3.331 -0.000 -0.000) 3.331 3.033 ( -0.702 -0.000 -0.000) 0.702 3.175 ( -4.642 -0.000 -0.000) 4.642 3.329 ( -12.770 -0.000 -0.000) 12.770 3.331 ( 3.459 0.000 0.000) 3.459 3.374 ( -0.767 -0.000 -0.000) 0.767 3.491 ( 4.907 0.000 0.000) 4.907 3.533 ( -0.817 -0.000 -0.000) 0.817 3.571 ( 4.601 0.000 0.000) 4.601 3.609 ( 9.038 0.000 0.000) 9.038 3.691 ( 6.403 0.000 0.000) 6.403 3.778 ( -7.655 -0.000 -0.000) 7.655 3.800 ( -0.183 -0.000 -0.000) 0.183 3.880 ( 9.785 0.000 0.000) 9.785 3.935 ( 4.843 0.000 0.000) 4.843 3.946 ( -1.807 -0.000 -0.000) 1.807 4.029 ( 0.288 0.000 0.000) 0.288 4.148 ( -2.429 -0.000 -0.000) 2.429 4.190 ( 3.407 0.000 0.000) 3.407 4.331 ( 1.591 0.000 0.000) 1.591 4.334 ( 3.013 0.000 0.000) 3.013 4.447 ( -0.009 -0.000 -0.000) 0.009 4.451 ( 2.848 0.000 0.000) 2.848 4.503 ( 0.976 0.000 0.000) 0.976 4.548 ( 5.280 0.000 0.000) 5.280 4.637 ( -9.526 -0.000 -0.000) 9.526 4.648 ( 0.824 0.000 0.000) 0.824 4.764 ( -7.365 -0.000 -0.000) 7.365 4.775 ( 2.332 0.000 0.000) 2.332 4.817 ( -0.964 -0.000 -0.000) 0.964 4.850 ( 1.328 0.000 0.000) 1.328 4.874 ( 0.497 0.000 0.000) 0.497 4.935 ( -3.423 -0.000 -0.000) 3.423 4.964 ( -3.981 -0.000 -0.000) 3.981 5.096 ( 1.797 0.000 0.000) 1.797 5.142 ( 0.700 0.000 0.000) 0.700 5.311 ( 0.728 0.000 0.000) 0.728 5.326 ( -3.767 -0.000 -0.000) 3.767 5.382 ( 1.130 0.000 0.000) 1.130 5.535 ( 1.844 0.000 0.000) 1.844 5.711 ( 1.009 0.000 0.000) 1.009 5.734 ( -3.586 -0.000 -0.000) 3.586 5.752 ( -2.706 -0.000 -0.000) 2.706 5.782 ( 3.490 0.000 0.000) 3.490 5.833 ( -2.634 -0.000 -0.000) 2.634 5.870 ( 3.614 0.000 0.000) 3.614 5.952 ( 0.549 0.000 0.000) 0.549 5.998 ( 0.274 0.000 0.000) 0.274 6.072 ( -3.502 -0.000 -0.000) 3.502 6.121 ( 0.649 0.000 0.000) 0.649 6.143 ( 0.129 0.000 0.000) 0.129 6.323 ( 0.270 0.000 0.000) 0.270 6.360 ( -3.274 -0.000 -0.000) 3.274 6.420 ( 2.436 0.000 0.000) 2.436 6.448 ( -1.032 -0.000 -0.000) 1.032 6.568 ( 4.826 0.000 0.000) 4.826 6.594 ( 0.025 0.000 0.000) 0.025 6.727 ( 0.553 0.000 0.000) 0.553 6.768 ( -0.431 -0.000 -0.000) 0.431 6.831 ( -1.943 -0.000 -0.000) 1.943 6.890 ( -0.296 -0.000 -0.000) 0.296 7.049 ( -0.143 -0.000 -0.000) 0.143 7.075 ( 1.616 0.000 0.000) 1.616 7.087 ( 1.147 0.000 0.000) 1.147 7.093 ( -1.215 -0.000 -0.000) 1.215 7.110 ( -1.075 -0.000 -0.000) 1.075 7.174 ( -0.111 -0.000 -0.000) 0.111 7.317 ( -0.859 -0.000 -0.000) 0.859 7.347 ( 2.409 0.000 0.000) 2.409 7.389 ( 5.027 0.000 0.000) 5.027 7.392 ( 0.140 0.000 0.000) 0.140 7.437 ( -0.707 -0.000 -0.000) 0.707 7.537 ( -1.194 -0.000 -0.000) 1.194 7.700 ( -5.830 -0.000 -0.000) 5.830 7.848 ( 4.567 0.000 0.000) 4.567 7.913 ( 1.362 0.000 0.000) 1.362 7.955 ( 4.868 0.000 0.000) 4.868 8.063 ( -5.114 -0.000 -0.000) 5.114 8.098 ( 0.244 0.000 0.000) 0.244 8.247 ( -0.602 -0.000 -0.000) 0.602 8.264 ( 3.759 0.000 0.000) 3.759 8.328 ( -5.849 -0.000 -0.000) 5.849 8.425 ( -5.622 -0.000 -0.000) 5.622 8.470 ( 1.444 0.000 0.000) 1.444 8.481 ( 1.119 0.000 0.000) 1.119 8.534 ( 6.892 0.000 0.000) 6.892 8.561 ( -9.662 -0.000 -0.000) 9.662 8.624 ( 5.093 0.000 0.000) 5.093 8.630 ( 2.044 0.000 0.000) 2.044 8.793 ( -3.454 -0.000 -0.000) 3.454 8.843 ( 0.071 0.000 0.000) 0.071 8.881 ( -0.391 -0.000 -0.000) 0.391 8.996 ( -3.111 -0.000 -0.000) 3.111 9.018 ( 1.215 0.000 0.000) 1.215 9.035 ( 0.384 0.000 0.000) 0.384 9.119 ( 1.150 0.000 0.000) 1.150 9.176 ( -4.577 -0.000 -0.000) 4.577 9.186 ( 5.325 0.000 0.000) 5.325 9.355 ( -0.651 -0.000 -0.000) 0.651 9.399 ( -1.412 -0.000 -0.000) 1.412 9.459 ( -0.409 -0.000 -0.000) 0.409 9.538 ( 1.775 0.000 0.000) 1.775 9.568 ( 0.209 0.000 0.000) 0.209 9.662 ( -0.171 -0.000 -0.000) 0.171 9.748 ( 5.596 0.000 0.000) 5.596 9.751 ( -4.701 -0.000 -0.000) 4.701 ======================= Grid point 45 (20/26) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 0.000 0.000 30.310) 30.310 0.634 ( 0.000 0.000 30.310) 30.310 1.217 ( 0.000 0.000 57.970) 57.970 1.746 ( -0.000 -0.000 -23.208) 23.208 1.746 ( -0.000 -0.000 -23.208) 23.208 2.311 ( 0.000 0.000 0.926) 0.926 2.423 ( 0.000 0.000 5.391) 5.391 2.423 ( 0.000 0.000 5.391) 5.391 2.429 ( -0.000 -0.000 -4.007) 4.007 2.746 ( 0.000 0.000 4.789) 4.789 2.746 ( 0.000 0.000 4.789) 4.789 2.751 ( 0.000 0.000 1.306) 1.306 2.868 ( 0.000 0.000 1.985) 1.985 2.944 ( -0.000 -0.000 -0.366) 0.366 3.010 ( -0.000 -0.000 -9.402) 9.402 3.025 ( -0.000 -0.000 -2.622) 2.622 3.025 ( -0.000 -0.000 -2.622) 2.622 3.125 ( 0.000 0.000 1.702) 1.702 3.157 ( -0.000 -0.000 -2.614) 2.614 3.266 ( -0.000 -0.000 -5.573) 5.573 3.266 ( -0.000 -0.000 -5.573) 5.573 3.333 ( -0.000 -0.000 -15.856) 15.856 3.362 ( 0.000 0.000 7.422) 7.422 3.412 ( 0.000 0.000 0.438) 0.438 3.412 ( 0.000 0.000 0.438) 0.438 3.704 ( -0.000 -0.000 -11.273) 11.273 3.759 ( 0.000 0.000 5.698) 5.698 3.759 ( 0.000 0.000 5.698) 5.698 3.902 ( -0.000 -0.000 -10.332) 10.332 3.977 ( 0.000 0.000 11.383) 11.383 3.977 ( 0.000 0.000 11.383) 11.383 4.003 ( -0.000 -0.000 -4.906) 4.906 4.161 ( -0.000 -0.000 -8.554) 8.554 4.161 ( -0.000 -0.000 -8.554) 8.554 4.482 ( 0.000 0.000 0.085) 0.085 4.482 ( 0.000 0.000 0.085) 0.085 4.492 ( 0.000 0.000 2.991) 2.991 4.535 ( -0.000 -0.000 -3.257) 3.257 4.740 ( -0.000 -0.000 -3.260) 3.260 4.740 ( -0.000 -0.000 -3.260) 3.260 4.743 ( 0.000 0.000 7.542) 7.542 4.811 ( -0.000 -0.000 -1.606) 1.606 4.811 ( -0.000 -0.000 -1.606) 1.606 4.866 ( 0.000 0.000 2.865) 2.865 4.880 ( 0.000 0.000 0.754) 0.754 4.998 ( 0.000 0.000 0.424) 0.424 4.998 ( 0.000 0.000 0.424) 0.424 5.033 ( -0.000 -0.000 -5.141) 5.141 5.116 ( 0.000 0.000 4.638) 4.638 5.116 ( 0.000 0.000 4.638) 4.638 5.211 ( 0.000 0.000 2.032) 2.032 5.228 ( 0.000 0.000 9.969) 9.969 5.358 ( -0.000 -0.000 -0.495) 0.495 5.570 ( 0.000 0.000 1.323) 1.323 5.714 ( 0.000 0.000 0.415) 0.415 5.728 ( -0.000 -0.000 -2.117) 2.117 5.814 ( 0.000 0.000 1.704) 1.704 5.857 ( 0.000 0.000 0.183) 0.183 5.857 ( 0.000 0.000 0.183) 0.183 6.001 ( -0.000 -0.000 -5.883) 5.883 6.103 ( 0.000 0.000 1.361) 1.361 6.103 ( 0.000 0.000 1.361) 1.361 6.238 ( -0.000 -0.000 -0.742) 0.742 6.238 ( -0.000 -0.000 -0.742) 0.742 6.564 ( 0.000 0.000 0.277) 0.277 6.564 ( 0.000 0.000 0.277) 0.277 6.590 ( 0.000 0.000 3.380) 3.380 6.590 ( 0.000 0.000 3.380) 3.380 6.679 ( 0.000 0.000 5.050) 5.050 6.787 ( -0.000 -0.000 -0.764) 0.764 6.826 ( -0.000 -0.000 -0.552) 0.552 6.826 ( -0.000 -0.000 -0.552) 0.552 6.828 ( 0.000 0.000 1.707) 1.707 6.858 ( 0.000 0.000 2.238) 2.238 6.956 ( -0.000 -0.000 -1.591) 1.591 6.956 ( -0.000 -0.000 -1.591) 1.591 7.121 ( -0.000 -0.000 -0.147) 0.147 7.136 ( 0.000 0.000 0.014) 0.014 7.136 ( 0.000 0.000 0.014) 0.014 7.191 ( 0.000 0.000 2.820) 2.820 7.270 ( -0.000 -0.000 -4.681) 4.681 7.330 ( -0.000 -0.000 -5.012) 5.012 7.330 ( -0.000 -0.000 -5.012) 5.012 7.369 ( -0.000 -0.000 -5.885) 5.885 7.414 ( -0.000 -0.000 -3.827) 3.827 7.414 ( -0.000 -0.000 -3.827) 3.827 7.502 ( 0.000 0.000 3.123) 3.123 7.588 ( -0.000 -0.000 -0.809) 0.809 7.589 ( 0.000 0.000 0.241) 0.241 7.660 ( -0.000 -0.000 -1.369) 1.369 7.792 ( 0.000 0.000 10.804) 10.804 7.792 ( 0.000 0.000 10.804) 10.804 8.032 ( 0.000 0.000 0.439) 0.439 8.032 ( 0.000 0.000 0.439) 0.439 8.101 ( 0.000 0.000 4.200) 4.200 8.171 ( -0.000 -0.000 -0.730) 0.730 8.303 ( -0.000 -0.000 -7.558) 7.558 8.303 ( -0.000 -0.000 -7.558) 7.558 8.431 ( 0.000 0.000 4.343) 4.343 8.431 ( 0.000 0.000 2.200) 2.200 8.527 ( 0.000 0.000 0.730) 0.730 8.559 ( -0.000 -0.000 -1.293) 1.293 8.687 ( -0.000 -0.000 -0.735) 0.735 8.833 ( 0.000 0.000 0.178) 0.178 8.948 ( -0.000 -0.000 -8.306) 8.306 8.978 ( -0.000 -0.000 -4.335) 4.335 9.105 ( 0.000 0.000 1.920) 1.920 9.105 ( 0.000 0.000 1.920) 1.920 9.171 ( 0.000 0.000 2.839) 2.839 9.182 ( -0.000 -0.000 -1.084) 1.084 9.182 ( -0.000 -0.000 -1.084) 1.084 9.201 ( 0.000 0.000 4.417) 4.417 9.313 ( -0.000 -0.000 -1.635) 1.635 9.402 ( -0.000 -0.000 -2.121) 2.121 9.422 ( 0.000 0.000 0.922) 0.922 9.433 ( 0.000 0.000 1.642) 1.642 9.433 ( 0.000 0.000 1.642) 1.642 9.442 ( 0.000 0.000 0.230) 0.230 9.982 ( 0.000 0.000 1.975) 1.975 10.073 ( -0.000 -0.000 -1.674) 1.674 ======================= Grid point 51 (21/26) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.102 ( -2.324 -2.324 0.000) 3.286 2.102 ( 2.324 2.324 0.000) 3.286 2.182 ( -0.999 -0.999 0.000) 1.412 2.182 ( 0.999 0.999 0.000) 1.412 2.270 ( -0.298 -0.298 -0.000) 0.422 2.270 ( 0.298 0.298 -0.000) 0.422 2.426 ( -0.582 -0.582 0.000) 0.823 2.426 ( 0.582 0.582 0.000) 0.823 2.519 ( -1.479 -1.479 -0.000) 2.092 2.519 ( 1.479 1.479 -0.000) 2.092 2.555 ( -0.105 -0.105 0.000) 0.148 2.555 ( 0.105 0.105 0.000) 0.148 2.873 ( -0.458 -0.458 0.000) 0.648 2.873 ( 0.458 0.458 0.000) 0.648 3.061 ( -1.886 -1.886 -0.000) 2.668 3.061 ( 1.886 1.886 0.000) 2.668 3.292 ( -5.400 -5.400 0.000) 7.637 3.292 ( 5.400 5.400 0.000) 7.637 3.386 ( -3.001 -3.001 0.000) 4.244 3.386 ( 3.001 3.001 0.000) 4.244 3.622 ( -2.542 -2.542 0.000) 3.595 3.622 ( 2.542 2.542 -0.000) 3.595 3.697 ( -2.237 -2.237 -0.000) 3.164 3.697 ( 2.237 2.237 -0.000) 3.164 3.767 ( -2.988 -2.988 0.000) 4.225 3.767 ( 2.988 2.988 0.000) 4.225 3.885 ( -1.159 -1.159 -0.000) 1.639 3.885 ( 1.159 1.159 -0.000) 1.639 4.130 ( -1.915 -1.915 0.000) 2.708 4.130 ( 1.915 1.915 0.000) 2.708 4.140 ( -0.731 -0.731 -0.000) 1.034 4.140 ( 0.731 0.731 -0.000) 1.034 4.342 ( -1.498 -1.498 0.000) 2.118 4.342 ( 1.498 1.498 0.000) 2.118 4.480 ( -2.229 -2.229 -0.000) 3.152 4.480 ( 2.229 2.229 -0.000) 3.152 4.581 ( -0.743 -0.743 -0.000) 1.051 4.581 ( 0.743 0.743 -0.000) 1.051 4.614 ( -0.115 -0.115 0.000) 0.163 4.614 ( 0.115 0.115 0.000) 0.163 4.748 ( -0.578 -0.578 0.000) 0.817 4.748 ( 0.578 0.578 0.000) 0.817 4.822 ( -0.127 -0.127 -0.000) 0.179 4.822 ( 0.127 0.127 0.000) 0.179 4.928 ( -0.924 -0.924 0.000) 1.307 4.928 ( 0.924 0.924 0.000) 1.307 4.960 ( -0.393 -0.393 0.000) 0.556 4.960 ( 0.393 0.393 0.000) 0.556 5.101 ( -3.931 -3.931 0.000) 5.560 5.101 ( 3.931 3.931 0.000) 5.560 5.252 ( -2.083 -2.083 0.000) 2.946 5.252 ( 2.083 2.083 0.000) 2.946 5.323 ( -0.940 -0.940 0.000) 1.330 5.323 ( 0.940 0.940 0.000) 1.330 5.352 ( -0.149 -0.149 0.000) 0.211 5.352 ( 0.149 0.149 0.000) 0.211 5.662 ( -1.972 -1.972 0.000) 2.789 5.662 ( 1.972 1.972 0.000) 2.789 5.844 ( -0.371 -0.371 0.000) 0.525 5.844 ( 0.371 0.371 0.000) 0.525 5.918 ( -0.260 -0.260 0.000) 0.367 5.918 ( 0.260 0.260 0.000) 0.367 6.095 ( -0.019 -0.019 -0.000) 0.027 6.095 ( 0.019 0.019 -0.000) 0.027 6.128 ( -0.804 -0.804 0.000) 1.137 6.128 ( 0.804 0.804 0.000) 1.137 6.136 ( -0.052 -0.052 -0.000) 0.074 6.136 ( 0.052 0.052 -0.000) 0.074 6.222 ( -0.472 -0.472 -0.000) 0.667 6.222 ( 0.472 0.472 -0.000) 0.667 6.271 ( -2.184 -2.184 0.000) 3.089 6.271 ( 2.184 2.184 0.000) 3.089 6.679 ( -2.284 -2.284 -0.000) 3.230 6.679 ( 2.284 2.284 -0.000) 3.230 6.680 ( -0.281 -0.281 0.000) 0.397 6.680 ( 0.281 0.281 0.000) 0.397 6.996 ( -0.723 -0.723 0.000) 1.022 6.996 ( 0.723 0.723 0.000) 1.022 7.090 ( -1.000 -1.000 -0.000) 1.415 7.090 ( 1.000 1.000 -0.000) 1.415 7.398 ( -0.158 -0.158 0.000) 0.223 7.398 ( 0.158 0.158 0.000) 0.223 7.463 ( -0.177 -0.177 -0.000) 0.250 7.463 ( 0.177 0.177 -0.000) 0.250 7.544 ( -1.965 -1.965 0.000) 2.779 7.544 ( 1.965 1.965 0.000) 2.779 7.627 ( -1.969 -1.969 -0.000) 2.785 7.627 ( 1.969 1.969 -0.000) 2.785 8.132 ( -1.351 -1.351 -0.000) 1.911 8.132 ( 1.351 1.351 0.000) 1.911 8.310 ( -2.298 -2.298 0.000) 3.250 8.310 ( 2.298 2.298 0.000) 3.250 8.365 ( -3.589 -3.589 -0.000) 5.076 8.365 ( 3.589 3.589 -0.000) 5.076 8.419 ( -1.475 -1.475 0.000) 2.086 8.419 ( 1.475 1.475 -0.000) 2.086 8.522 ( -0.432 -0.432 0.000) 0.611 8.522 ( 0.432 0.432 0.000) 0.611 8.526 ( -2.179 -2.179 -0.000) 3.082 8.526 ( 2.179 2.179 -0.000) 3.082 8.660 ( -2.551 -2.551 -0.000) 3.608 8.660 ( 2.551 2.551 -0.000) 3.608 8.669 ( -1.724 -1.724 0.000) 2.438 8.669 ( 1.724 1.724 0.000) 2.438 8.833 ( -0.403 -0.403 0.000) 0.570 8.833 ( 0.403 0.403 0.000) 0.570 8.887 ( -0.779 -0.779 -0.000) 1.102 8.887 ( 0.779 0.779 -0.000) 1.102 9.066 ( -2.318 -2.318 0.000) 3.278 9.066 ( 2.318 2.318 0.000) 3.278 9.150 ( -1.120 -1.120 0.000) 1.584 9.150 ( 1.120 1.120 0.000) 1.584 9.242 ( -0.799 -0.799 0.000) 1.130 9.242 ( 0.799 0.799 0.000) 1.130 9.486 ( -0.318 -0.318 0.000) 0.450 9.486 ( 0.318 0.318 0.000) 0.450 9.650 ( -1.153 -1.153 0.000) 1.630 9.650 ( 1.153 1.153 0.000) 1.630 9.687 ( -0.048 -0.048 -0.000) 0.068 9.687 ( 0.048 0.048 0.000) 0.068 ======================= Grid point 55 (22/26) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( 10.862 -10.662 0.000) 15.220 1.594 ( 9.638 -7.150 0.000) 12.000 1.764 ( 9.967 -13.674 0.000) 16.921 1.859 ( 8.034 -13.110 0.000) 15.376 2.086 ( 4.283 4.754 -0.000) 6.399 2.235 ( 3.503 11.827 -0.000) 12.334 2.309 ( -4.692 -3.466 -0.000) 5.833 2.462 ( -2.024 2.446 -0.000) 3.175 2.584 ( -2.305 0.674 -0.000) 2.401 2.620 ( -0.022 7.707 -0.000) 7.707 2.802 ( -1.941 0.937 -0.000) 2.155 2.808 ( 4.924 2.819 0.000) 5.674 2.886 ( 1.248 -0.979 0.000) 1.586 2.928 ( 5.376 -2.650 0.000) 5.994 3.003 ( -2.442 -5.119 0.000) 5.672 3.020 ( 0.196 -7.647 0.000) 7.649 3.089 ( 3.029 0.782 0.000) 3.128 3.213 ( 7.837 -9.945 0.000) 12.662 3.290 ( 0.052 -7.094 0.000) 7.094 3.296 ( -1.121 -8.270 0.000) 8.346 3.374 ( 2.138 -5.073 0.000) 5.505 3.462 ( 1.990 -6.520 0.000) 6.817 3.583 ( 3.276 1.183 0.000) 3.483 3.629 ( 0.680 1.668 -0.000) 1.801 3.705 ( -2.816 -2.827 0.000) 3.990 3.739 ( 4.032 -4.049 0.000) 5.714 3.747 ( 4.202 -1.594 0.000) 4.494 3.836 ( 0.911 -2.543 0.000) 2.701 3.913 ( 0.890 -0.897 0.000) 1.264 3.940 ( 2.502 -4.922 0.000) 5.522 4.077 ( 3.829 -1.781 0.000) 4.223 4.134 ( -2.061 0.212 -0.000) 2.072 4.181 ( 2.190 -6.019 0.000) 6.405 4.257 ( 2.799 -4.771 0.000) 5.532 4.354 ( 3.077 3.979 -0.000) 5.030 4.387 ( -0.420 3.936 -0.000) 3.958 4.481 ( 0.537 2.630 -0.000) 2.685 4.524 ( 0.813 -0.162 0.000) 0.829 4.568 ( -1.598 3.698 -0.000) 4.029 4.620 ( -2.918 -0.544 -0.000) 2.969 4.773 ( 2.211 2.564 -0.000) 3.386 4.786 ( 0.886 -0.498 0.000) 1.017 4.813 ( -2.391 1.805 -0.000) 2.996 4.858 ( 3.308 3.661 -0.000) 4.934 4.919 ( 1.797 -0.448 0.000) 1.852 4.946 ( 0.218 -0.407 0.000) 0.462 4.988 ( -2.371 0.554 -0.000) 2.435 5.034 ( 0.003 4.246 -0.000) 4.246 5.050 ( 1.134 0.363 0.000) 1.191 5.138 ( -0.447 1.104 -0.000) 1.191 5.265 ( -2.423 0.829 -0.000) 2.561 5.324 ( -3.770 -1.043 -0.000) 3.912 5.378 ( 0.965 0.900 0.000) 1.320 5.442 ( -1.577 -2.141 0.000) 2.659 5.663 ( -5.462 3.193 -0.000) 6.326 5.706 ( -7.224 1.864 -0.000) 7.461 5.754 ( 1.064 0.720 0.000) 1.285 5.788 ( -0.003 -0.624 0.000) 0.624 5.864 ( 1.025 4.170 -0.000) 4.294 5.965 ( -1.086 5.680 -0.000) 5.783 6.010 ( 0.065 1.647 -0.000) 1.648 6.107 ( 1.595 4.688 -0.000) 4.952 6.122 ( 0.620 3.411 -0.000) 3.467 6.138 ( -1.833 5.984 -0.000) 6.258 6.191 ( -0.701 4.792 -0.000) 4.843 6.287 ( -5.584 3.697 -0.000) 6.697 6.352 ( -12.447 2.025 -0.000) 12.610 6.380 ( -3.859 0.381 -0.000) 3.877 6.438 ( -6.435 2.897 -0.000) 7.057 6.458 ( -4.163 5.458 -0.000) 6.865 6.522 ( -8.900 5.545 -0.000) 10.486 6.574 ( -5.961 4.185 -0.000) 7.283 6.694 ( -10.749 1.395 -0.000) 10.839 6.752 ( -7.731 0.184 -0.000) 7.733 6.858 ( -7.933 2.779 -0.000) 8.405 6.899 ( -5.827 0.030 -0.000) 5.827 7.013 ( -1.212 2.479 -0.000) 2.759 7.044 ( -0.663 0.678 -0.000) 0.948 7.123 ( 0.955 -0.635 0.000) 1.147 7.171 ( 0.003 -1.898 0.000) 1.898 7.250 ( 4.210 -1.342 0.000) 4.419 7.290 ( 3.565 -0.350 0.000) 3.582 7.341 ( 2.652 0.220 0.000) 2.661 7.418 ( 2.203 -2.596 0.000) 3.405 7.432 ( 2.407 0.162 0.000) 2.413 7.478 ( 3.695 -3.279 0.000) 4.940 7.596 ( 2.582 4.214 -0.000) 4.942 7.770 ( -2.876 -4.468 0.000) 5.313 7.865 ( 9.589 -4.983 0.000) 10.807 7.953 ( 5.847 -1.610 0.000) 6.065 7.971 ( 5.986 -0.294 0.000) 5.993 8.052 ( 5.305 -6.131 0.000) 8.108 8.114 ( 3.629 -3.641 0.000) 5.141 8.216 ( 4.460 -4.525 0.000) 6.353 8.265 ( 2.057 -4.131 0.000) 4.615 8.323 ( 1.784 -8.647 0.000) 8.829 8.402 ( -0.043 -1.146 0.000) 1.147 8.432 ( 0.511 -2.477 0.000) 2.529 8.465 ( 3.086 0.494 0.000) 3.125 8.518 ( 1.988 -3.498 0.000) 4.023 8.599 ( 1.791 3.664 -0.000) 4.079 8.657 ( 1.449 1.814 -0.000) 2.322 8.726 ( 1.974 0.649 0.000) 2.078 8.843 ( -3.958 1.520 -0.000) 4.240 8.893 ( 2.568 3.436 -0.000) 4.289 8.954 ( 0.335 2.957 -0.000) 2.976 8.985 ( -2.110 1.418 -0.000) 2.542 9.016 ( -3.808 0.303 -0.000) 3.820 9.058 ( 0.665 1.039 -0.000) 1.233 9.072 ( 0.742 2.532 -0.000) 2.638 9.172 ( 0.798 1.116 -0.000) 1.372 9.203 ( -4.086 -2.320 -0.000) 4.698 9.290 ( -0.198 2.996 -0.000) 3.003 9.379 ( -3.947 -0.116 -0.000) 3.949 9.465 ( 0.873 -1.312 0.000) 1.576 9.481 ( -0.569 -1.939 0.000) 2.021 9.554 ( 2.634 -2.503 0.000) 3.633 9.619 ( -0.636 -5.320 0.000) 5.358 9.740 ( -1.436 6.432 -0.000) 6.591 9.804 ( -4.515 4.027 -0.000) 6.050 ======================= Grid point 61 (23/26) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 11.877 0.000 0.000) 11.877 1.458 ( 3.591 0.000 0.000) 3.591 1.670 ( 18.225 0.000 0.000) 18.225 1.768 ( 12.241 0.000 0.000) 12.241 2.037 ( -4.791 -0.000 -0.000) 4.791 2.195 ( -14.702 -0.000 -0.000) 14.702 2.388 ( 1.074 0.000 0.000) 1.074 2.484 ( -7.476 -0.000 -0.000) 7.476 2.599 ( -10.241 -0.000 -0.000) 10.241 2.647 ( 5.138 0.000 0.000) 5.138 2.664 ( 1.381 0.000 0.000) 1.381 2.810 ( 2.811 0.000 0.000) 2.811 2.859 ( -1.453 -0.000 -0.000) 1.453 2.900 ( 5.390 0.000 0.000) 5.390 3.014 ( 11.330 0.000 0.000) 11.330 3.022 ( 9.537 0.000 0.000) 9.537 3.077 ( 0.267 0.000 0.000) 0.267 3.107 ( 3.070 0.000 0.000) 3.070 3.317 ( 11.565 0.000 0.000) 11.565 3.323 ( -0.572 -0.000 -0.000) 0.572 3.388 ( 8.205 0.000 0.000) 8.205 3.431 ( 4.736 0.000 0.000) 4.736 3.538 ( 2.097 0.000 0.000) 2.097 3.639 ( 10.337 0.000 0.000) 10.337 3.653 ( 1.360 0.000 0.000) 1.360 3.675 ( -4.642 -0.000 -0.000) 4.642 3.771 ( 2.141 0.000 0.000) 2.141 3.836 ( 0.834 0.000 0.000) 0.834 3.907 ( 3.350 0.000 0.000) 3.350 3.925 ( -2.380 -0.000 -0.000) 2.380 4.000 ( 2.631 0.000 0.000) 2.631 4.136 ( 5.285 0.000 0.000) 5.285 4.170 ( 1.066 0.000 0.000) 1.066 4.243 ( 2.052 0.000 0.000) 2.052 4.306 ( -0.946 -0.000 -0.000) 0.946 4.442 ( -3.552 -0.000 -0.000) 3.552 4.467 ( -1.429 -0.000 -0.000) 1.429 4.500 ( -2.131 -0.000 -0.000) 2.131 4.572 ( -4.738 -0.000 -0.000) 4.738 4.667 ( 0.326 0.000 0.000) 0.326 4.745 ( -0.967 -0.000 -0.000) 0.967 4.780 ( -0.115 -0.000 -0.000) 0.115 4.791 ( -4.065 -0.000 -0.000) 4.065 4.853 ( -1.722 -0.000 -0.000) 1.722 4.885 ( -3.338 -0.000 -0.000) 3.338 4.953 ( 3.298 0.000 0.000) 3.298 5.008 ( -8.706 -0.000 -0.000) 8.706 5.040 ( -2.116 -0.000 -0.000) 2.116 5.041 ( 2.399 0.000 0.000) 2.399 5.131 ( -0.635 -0.000 -0.000) 0.635 5.302 ( -1.411 -0.000 -0.000) 1.411 5.368 ( -0.048 -0.000 -0.000) 0.048 5.368 ( 0.426 0.000 0.000) 0.426 5.461 ( 3.709 0.000 0.000) 3.709 5.729 ( 0.953 0.000 0.000) 0.953 5.737 ( -2.344 -0.000 -0.000) 2.344 5.763 ( 2.151 0.000 0.000) 2.151 5.817 ( -3.198 -0.000 -0.000) 3.198 5.845 ( -1.060 -0.000 -0.000) 1.060 5.960 ( -8.457 -0.000 -0.000) 8.457 5.995 ( -2.887 -0.000 -0.000) 2.887 6.071 ( -4.552 -0.000 -0.000) 4.552 6.138 ( -2.956 -0.000 -0.000) 2.956 6.159 ( -4.332 -0.000 -0.000) 4.332 6.200 ( -7.205 -0.000 -0.000) 7.205 6.352 ( -2.060 -0.000 -0.000) 2.060 6.406 ( -3.890 -0.000 -0.000) 3.890 6.429 ( 0.295 0.000 0.000) 0.295 6.508 ( -9.515 -0.000 -0.000) 9.515 6.572 ( -4.247 -0.000 -0.000) 4.247 6.610 ( -1.924 -0.000 -0.000) 1.924 6.760 ( -3.296 -0.000 -0.000) 3.296 6.789 ( -1.675 -0.000 -0.000) 1.675 6.875 ( 0.663 0.000 0.000) 0.663 6.896 ( -2.570 -0.000 -0.000) 2.570 7.046 ( -0.301 -0.000 -0.000) 0.301 7.055 ( 0.066 0.000 0.000) 0.066 7.083 ( 3.818 0.000 0.000) 3.818 7.094 ( -1.798 -0.000 -0.000) 1.798 7.135 ( -1.703 -0.000 -0.000) 1.703 7.175 ( -0.497 -0.000 -0.000) 0.497 7.219 ( 4.464 0.000 0.000) 4.464 7.303 ( 1.801 0.000 0.000) 1.801 7.380 ( 1.247 0.000 0.000) 1.247 7.403 ( -1.922 -0.000 -0.000) 1.922 7.416 ( 1.714 0.000 0.000) 1.714 7.587 ( -2.525 -0.000 -0.000) 2.525 7.736 ( 5.623 0.000 0.000) 5.623 7.781 ( -0.018 -0.000 -0.000) 0.018 7.881 ( 1.245 0.000 0.000) 1.245 7.901 ( -0.817 -0.000 -0.000) 0.817 7.994 ( 9.183 0.000 0.000) 9.183 8.093 ( 2.459 0.000 0.000) 2.459 8.165 ( 4.637 0.000 0.000) 4.637 8.235 ( 2.031 0.000 0.000) 2.031 8.304 ( 11.020 0.000 0.000) 11.020 8.401 ( 4.807 0.000 0.000) 4.807 8.423 ( 1.251 0.000 0.000) 1.251 8.446 ( -2.383 -0.000 -0.000) 2.383 8.482 ( 3.910 0.000 0.000) 3.910 8.589 ( 0.303 0.000 0.000) 0.303 8.620 ( -5.789 -0.000 -0.000) 5.789 8.713 ( -0.004 -0.000 -0.000) 0.004 8.850 ( -1.149 -0.000 -0.000) 1.149 8.903 ( -0.299 -0.000 -0.000) 0.299 8.930 ( -6.391 -0.000 -0.000) 6.391 9.006 ( 0.596 0.000 0.000) 0.596 9.053 ( -1.197 -0.000 -0.000) 1.197 9.066 ( -5.263 -0.000 -0.000) 5.263 9.106 ( 0.495 0.000 0.000) 0.495 9.110 ( -2.040 -0.000 -0.000) 2.040 9.241 ( 0.830 0.000 0.000) 0.830 9.305 ( 0.429 0.000 0.000) 0.429 9.428 ( 2.975 0.000 0.000) 2.975 9.442 ( -0.800 -0.000 -0.000) 0.800 9.489 ( 2.865 0.000 0.000) 2.865 9.529 ( 2.601 0.000 0.000) 2.601 9.631 ( 5.656 0.000 0.000) 5.656 9.758 ( -7.659 -0.000 -0.000) 7.659 9.858 ( -5.425 -0.000 -0.000) 5.425 ======================= Grid point 75 (24/26) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( 6.107 -10.369 0.000) 12.033 1.367 ( 10.369 -6.107 0.000) 12.033 1.547 ( 9.385 -14.109 0.000) 16.945 1.547 ( 14.109 -9.385 0.000) 16.945 2.211 ( -7.228 -2.783 0.000) 7.745 2.211 ( 2.783 7.228 0.000) 7.745 2.457 ( -2.140 0.040 0.000) 2.140 2.457 ( -0.040 2.140 0.000) 2.140 2.666 ( 0.131 -4.112 0.000) 4.114 2.666 ( 4.112 -0.131 0.000) 4.114 2.727 ( 4.365 -5.106 0.000) 6.717 2.727 ( 5.106 -4.365 0.000) 6.717 2.816 ( 0.720 -5.829 0.000) 5.874 2.816 ( 5.829 -0.720 0.000) 5.874 2.948 ( -4.031 -1.736 0.000) 4.389 2.948 ( 1.736 4.031 0.000) 4.389 3.139 ( -0.858 -2.648 0.000) 2.783 3.139 ( 2.648 0.858 0.000) 2.783 3.190 ( -1.694 -1.916 0.000) 2.557 3.190 ( 1.916 1.694 0.000) 2.557 3.294 ( 4.993 -5.674 0.000) 7.558 3.294 ( 5.674 -4.993 0.000) 7.558 3.556 ( 4.318 -6.601 0.000) 7.888 3.556 ( 6.601 -4.318 0.000) 7.888 3.630 ( 0.342 -6.185 0.000) 6.194 3.630 ( 6.185 -0.342 0.000) 6.194 3.800 ( -1.311 0.503 0.000) 1.404 3.800 ( -0.503 1.311 0.000) 1.404 3.899 ( -2.232 -0.559 0.000) 2.300 3.899 ( 0.559 2.232 0.000) 2.300 4.092 ( 3.162 -8.050 0.000) 8.648 4.092 ( 8.050 -3.162 0.000) 8.648 4.123 ( -2.627 0.469 0.000) 2.668 4.123 ( -0.469 2.627 0.000) 2.668 4.408 ( -0.735 -0.605 0.000) 0.952 4.408 ( 0.605 0.735 0.000) 0.952 4.549 ( -1.025 0.300 0.000) 1.068 4.549 ( -0.300 1.025 0.000) 1.068 4.627 ( -2.482 2.106 0.000) 3.255 4.627 ( -2.106 2.482 0.000) 3.255 4.812 ( -1.352 -2.348 0.000) 2.709 4.812 ( 2.348 1.352 0.000) 2.709 4.850 ( -3.687 0.065 -0.000) 3.687 4.850 ( -0.065 3.687 -0.000) 3.687 4.928 ( -1.984 -3.904 0.000) 4.379 4.928 ( 3.904 1.984 0.000) 4.379 4.998 ( -2.550 -2.395 0.000) 3.498 4.998 ( 2.395 2.550 0.000) 3.498 5.147 ( -1.950 0.152 0.000) 1.956 5.147 ( -0.152 1.950 0.000) 1.956 5.299 ( -1.433 -0.275 0.000) 1.459 5.299 ( 0.275 1.433 0.000) 1.459 5.419 ( -1.785 0.777 0.000) 1.946 5.419 ( -0.777 1.785 0.000) 1.946 5.715 ( -1.077 0.317 0.000) 1.122 5.715 ( -0.317 1.077 0.000) 1.122 5.789 ( -2.925 0.383 -0.000) 2.950 5.789 ( -0.383 2.925 -0.000) 2.950 5.941 ( -2.550 -3.499 0.000) 4.330 5.941 ( 3.499 2.550 0.000) 4.330 6.111 ( -3.522 -1.641 -0.000) 3.886 6.111 ( 1.641 3.522 -0.000) 3.886 6.200 ( -3.243 -1.640 -0.000) 3.634 6.200 ( 1.640 3.243 -0.000) 3.634 6.393 ( -10.720 3.892 -0.000) 11.405 6.393 ( -3.892 10.720 -0.000) 11.405 6.434 ( -9.181 4.000 -0.000) 10.014 6.434 ( -4.000 9.181 -0.000) 10.014 6.568 ( -9.850 3.387 -0.000) 10.416 6.568 ( -3.387 9.850 -0.000) 10.416 6.689 ( -7.476 5.782 0.000) 9.451 6.689 ( -5.782 7.476 0.000) 9.451 6.781 ( -8.482 3.267 -0.000) 9.089 6.781 ( -3.267 8.482 -0.000) 9.089 6.923 ( -3.283 3.099 -0.000) 4.514 6.923 ( -3.099 3.283 -0.000) 4.514 7.071 ( -1.308 0.873 0.000) 1.573 7.071 ( -0.873 1.308 0.000) 1.573 7.103 ( 0.977 -1.582 0.000) 1.859 7.103 ( 1.582 -0.977 0.000) 1.859 7.251 ( 0.394 -3.261 0.000) 3.284 7.251 ( 3.261 -0.394 0.000) 3.284 7.349 ( -0.147 -2.762 0.000) 2.766 7.349 ( 2.762 0.147 0.000) 2.766 7.424 ( 1.613 -2.499 0.000) 2.975 7.424 ( 2.499 -1.613 0.000) 2.975 7.665 ( -1.790 -4.393 0.000) 4.743 7.665 ( 4.393 1.790 0.000) 4.743 7.783 ( 3.611 -10.621 0.000) 11.218 7.783 ( 10.621 -3.611 0.000) 11.218 7.970 ( -1.526 -5.029 0.000) 5.256 7.970 ( 5.029 1.526 0.000) 5.256 8.084 ( -0.824 -7.209 0.000) 7.256 8.084 ( 7.209 0.824 0.000) 7.256 8.181 ( 1.870 -5.955 0.000) 6.241 8.181 ( 5.955 -1.870 0.000) 6.241 8.354 ( 3.073 -5.525 0.000) 6.322 8.354 ( 5.525 -3.073 0.000) 6.322 8.472 ( 0.118 -0.294 0.000) 0.317 8.472 ( 0.294 -0.118 0.000) 0.317 8.620 ( 0.483 -4.154 0.000) 4.182 8.620 ( 4.154 -0.483 0.000) 4.182 8.799 ( -2.661 -1.727 0.000) 3.173 8.799 ( 1.727 2.661 0.000) 3.173 8.911 ( 2.020 -2.813 0.000) 3.464 8.911 ( 2.813 -2.020 0.000) 3.464 9.059 ( -3.452 2.958 -0.000) 4.546 9.059 ( -2.958 3.452 -0.000) 4.546 9.105 ( -3.465 -0.189 -0.000) 3.470 9.105 ( 0.189 3.465 -0.000) 3.470 9.221 ( -1.780 1.404 0.000) 2.268 9.221 ( -1.404 1.780 0.000) 2.268 9.351 ( -2.247 -1.487 0.000) 2.695 9.351 ( 1.487 2.247 0.000) 2.695 9.440 ( 0.898 -1.069 0.000) 1.396 9.440 ( 1.069 -0.898 0.000) 1.396 9.518 ( 1.362 -3.559 0.000) 3.811 9.518 ( 3.559 -1.362 0.000) 3.811 9.886 ( -6.904 3.823 -0.000) 7.892 9.886 ( -3.823 6.904 -0.000) 7.892 ======================= Grid point 78 (25/26) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( 5.423 0.000 0.000) 5.423 1.334 ( 6.331 0.000 0.000) 6.331 1.337 ( 13.292 0.000 0.000) 13.292 1.463 ( 15.863 0.000 0.000) 15.863 2.172 ( -8.846 -0.000 -0.000) 8.846 2.370 ( 1.891 0.000 0.000) 1.891 2.404 ( 3.735 0.000 0.000) 3.735 2.480 ( 12.866 0.000 0.000) 12.866 2.481 ( 3.593 0.000 0.000) 3.593 2.646 ( -0.013 -0.000 -0.000) 0.013 2.689 ( -4.477 -0.000 -0.000) 4.477 2.751 ( 3.235 0.000 0.000) 3.235 2.768 ( -2.904 -0.000 -0.000) 2.904 2.850 ( -8.441 -0.000 -0.000) 8.441 2.931 ( 4.611 0.000 0.000) 4.611 2.958 ( -1.282 -0.000 -0.000) 1.282 3.125 ( -2.111 -0.000 -0.000) 2.111 3.132 ( 5.275 0.000 0.000) 5.275 3.154 ( -3.147 -0.000 -0.000) 3.147 3.209 ( 11.041 0.000 0.000) 11.041 3.212 ( 7.771 0.000 0.000) 7.771 3.374 ( 12.005 0.000 0.000) 12.005 3.415 ( -2.104 -0.000 -0.000) 2.104 3.468 ( 3.805 0.000 0.000) 3.805 3.575 ( 3.363 0.000 0.000) 3.363 3.642 ( 7.254 0.000 0.000) 7.254 3.815 ( -4.498 -0.000 -0.000) 4.498 3.831 ( -0.494 -0.000 -0.000) 0.494 3.897 ( -1.940 -0.000 -0.000) 1.940 3.938 ( 0.162 0.000 0.000) 0.162 3.951 ( 2.300 0.000 0.000) 2.300 4.058 ( 7.995 0.000 0.000) 7.995 4.118 ( -3.147 -0.000 -0.000) 3.147 4.197 ( 2.088 0.000 0.000) 2.088 4.364 ( -4.042 -0.000 -0.000) 4.042 4.452 ( 0.601 0.000 0.000) 0.601 4.512 ( -0.762 -0.000 -0.000) 0.762 4.566 ( 1.381 0.000 0.000) 1.381 4.642 ( -2.644 -0.000 -0.000) 2.644 4.674 ( -0.925 -0.000 -0.000) 0.925 4.782 ( -2.926 -0.000 -0.000) 2.926 4.835 ( 3.328 0.000 0.000) 3.328 4.838 ( -6.053 -0.000 -0.000) 6.053 4.852 ( -2.274 -0.000 -0.000) 2.274 4.914 ( -0.666 -0.000 -0.000) 0.666 4.960 ( -3.082 -0.000 -0.000) 3.082 4.964 ( 4.930 0.000 0.000) 4.930 5.029 ( 2.105 0.000 0.000) 2.105 5.139 ( -3.688 -0.000 -0.000) 3.688 5.161 ( -1.298 -0.000 -0.000) 1.298 5.300 ( 1.855 0.000 0.000) 1.855 5.314 ( 3.528 0.000 0.000) 3.528 5.422 ( -4.600 -0.000 -0.000) 4.600 5.455 ( -1.773 -0.000 -0.000) 1.773 5.718 ( 0.083 0.000 0.000) 0.083 5.727 ( 0.886 0.000 0.000) 0.886 5.793 ( -3.106 -0.000 -0.000) 3.106 5.858 ( -0.158 -0.000 -0.000) 0.158 5.864 ( -1.546 -0.000 -0.000) 1.546 5.965 ( 4.336 0.000 0.000) 4.336 6.090 ( -3.674 -0.000 -0.000) 3.674 6.146 ( 1.475 0.000 0.000) 1.475 6.173 ( -4.816 -0.000 -0.000) 4.816 6.235 ( 0.054 0.000 0.000) 0.054 6.436 ( -14.456 -0.000 -0.000) 14.456 6.452 ( -8.619 -0.000 -0.000) 8.619 6.503 ( -5.100 -0.000 -0.000) 5.100 6.565 ( -9.519 -0.000 -0.000) 9.519 6.640 ( -3.660 -0.000 -0.000) 3.660 6.689 ( -6.514 -0.000 -0.000) 6.514 6.764 ( -10.775 -0.000 -0.000) 10.775 6.835 ( -2.530 -0.000 -0.000) 2.530 6.839 ( -4.004 -0.000 -0.000) 4.004 6.854 ( 0.424 0.000 0.000) 0.424 6.916 ( 0.742 0.000 0.000) 0.742 6.974 ( 5.286 0.000 0.000) 5.286 7.070 ( -1.749 -0.000 -0.000) 1.749 7.080 ( -2.327 -0.000 -0.000) 2.327 7.146 ( -0.233 -0.000 -0.000) 0.233 7.148 ( -2.780 -0.000 -0.000) 2.780 7.196 ( 0.414 0.000 0.000) 0.414 7.218 ( -3.236 -0.000 -0.000) 3.236 7.270 ( 0.333 0.000 0.000) 0.333 7.353 ( 0.553 0.000 0.000) 0.553 7.386 ( 1.330 0.000 0.000) 1.330 7.407 ( 2.315 0.000 0.000) 2.315 7.617 ( -0.315 -0.000 -0.000) 0.315 7.632 ( 4.499 0.000 0.000) 4.499 7.696 ( 6.488 0.000 0.000) 6.488 7.742 ( 12.449 0.000 0.000) 12.449 7.910 ( -2.382 -0.000 -0.000) 2.382 7.982 ( -5.351 -0.000 -0.000) 5.351 8.010 ( 4.365 0.000 0.000) 4.365 8.082 ( 3.961 0.000 0.000) 3.961 8.108 ( 4.734 0.000 0.000) 4.734 8.198 ( 2.083 0.000 0.000) 2.083 8.289 ( 9.666 0.000 0.000) 9.666 8.294 ( 5.626 0.000 0.000) 5.626 8.469 ( -0.619 -0.000 -0.000) 0.619 8.472 ( -0.280 -0.000 -0.000) 0.280 8.567 ( 1.947 0.000 0.000) 1.947 8.613 ( 5.867 0.000 0.000) 5.867 8.753 ( -3.726 -0.000 -0.000) 3.726 8.823 ( 3.750 0.000 0.000) 3.750 8.893 ( 3.230 0.000 0.000) 3.230 8.893 ( 0.936 0.000 0.000) 0.936 9.087 ( -4.899 -0.000 -0.000) 4.899 9.089 ( -3.158 -0.000 -0.000) 3.158 9.134 ( -2.138 -0.000 -0.000) 2.138 9.152 ( 0.362 0.000 0.000) 0.362 9.207 ( -0.767 -0.000 -0.000) 0.767 9.222 ( -4.907 -0.000 -0.000) 4.907 9.334 ( -1.113 -0.000 -0.000) 1.113 9.369 ( 2.557 0.000 0.000) 2.557 9.429 ( 1.530 0.000 0.000) 1.530 9.441 ( 0.473 0.000 0.000) 0.473 9.473 ( 2.236 0.000 0.000) 2.236 9.520 ( 5.101 0.000 0.000) 5.101 9.932 ( -8.237 -0.000 -0.000) 8.237 9.967 ( -5.071 -0.000 -0.000) 5.071 ======================= Grid point 96 (26/26) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( -0.000 -0.000 -0.000) 0.000 1.189 ( -0.000 -0.000 -0.000) 0.000 1.262 ( 0.000 0.000 0.000) 0.000 1.262 ( 0.000 0.000 0.000) 0.000 2.281 ( -0.000 -0.000 -30.543) 30.543 2.281 ( 0.000 0.000 30.543) 30.543 2.389 ( -0.000 -0.000 -13.962) 13.962 2.389 ( 0.000 0.000 13.962) 13.962 2.462 ( 0.000 0.000 0.000) 0.000 2.462 ( 0.000 0.000 0.000) 0.000 2.827 ( 0.000 0.000 0.000) 0.000 2.827 ( 0.000 0.000 0.000) 0.000 2.867 ( -0.000 -0.000 -1.552) 1.552 2.867 ( 0.000 0.000 1.552) 1.552 2.971 ( 0.000 0.000 0.000) 0.000 2.971 ( 0.000 0.000 0.000) 0.000 2.990 ( -0.000 -0.000 -5.985) 5.985 2.990 ( 0.000 0.000 5.985) 5.985 3.168 ( -0.000 -0.000 -2.174) 2.174 3.168 ( 0.000 0.000 2.174) 2.174 3.210 ( 0.000 0.000 0.000) 0.000 3.210 ( 0.000 0.000 0.000) 0.000 3.420 ( 0.000 0.000 0.000) 0.000 3.420 ( 0.000 0.000 0.000) 0.000 3.559 ( -0.000 -0.000 -10.675) 10.675 3.559 ( 0.000 0.000 10.675) 10.675 3.862 ( -0.000 -0.000 -7.034) 7.034 3.862 ( 0.000 0.000 7.034) 7.034 3.921 ( -0.000 -0.000 -0.000) 0.000 3.921 ( -0.000 -0.000 -0.000) 0.000 3.935 ( 0.000 0.000 0.000) 0.000 3.935 ( 0.000 0.000 0.000) 0.000 4.174 ( 0.000 0.000 0.000) 0.000 4.174 ( 0.000 0.000 0.000) 0.000 4.447 ( 0.000 0.000 0.000) 0.000 4.447 ( 0.000 0.000 0.000) 0.000 4.498 ( -0.000 -0.000 -0.020) 0.020 4.498 ( 0.000 0.000 0.020) 0.020 4.678 ( 0.000 0.000 0.000) 0.000 4.678 ( 0.000 0.000 0.000) 0.000 4.827 ( 0.000 0.000 0.000) 0.000 4.827 ( 0.000 0.000 0.000) 0.000 4.877 ( -0.000 -0.000 -4.199) 4.199 4.877 ( 0.000 0.000 4.199) 4.199 4.921 ( -0.000 -0.000 -3.081) 3.081 4.921 ( 0.000 0.000 3.081) 3.081 4.993 ( 0.000 0.000 0.000) 0.000 4.993 ( 0.000 0.000 0.000) 0.000 5.173 ( 0.000 0.000 0.000) 0.000 5.173 ( 0.000 0.000 0.000) 0.000 5.274 ( -0.000 -0.000 -3.450) 3.450 5.274 ( 0.000 0.000 3.450) 3.450 5.478 ( -0.000 -0.000 -9.185) 9.185 5.478 ( 0.000 0.000 9.185) 9.185 5.721 ( -0.000 -0.000 -0.241) 0.241 5.721 ( 0.000 0.000 0.241) 0.241 5.858 ( 0.000 0.000 0.000) 0.000 5.858 ( 0.000 0.000 0.000) 0.000 5.881 ( -0.000 -0.000 -4.965) 4.965 5.881 ( 0.000 0.000 4.965) 4.965 6.125 ( 0.000 0.000 0.000) 0.000 6.125 ( 0.000 0.000 0.000) 0.000 6.225 ( 0.000 0.000 0.000) 0.000 6.225 ( 0.000 0.000 0.000) 0.000 6.562 ( 0.000 0.000 0.000) 0.000 6.562 ( 0.000 0.000 0.000) 0.000 6.638 ( 0.000 0.000 0.000) 0.000 6.638 ( 0.000 0.000 0.000) 0.000 6.760 ( -0.000 -0.000 -2.286) 2.286 6.760 ( 0.000 0.000 2.286) 2.286 6.874 ( -0.000 -0.000 -1.459) 1.459 6.874 ( 0.000 0.000 1.459) 1.459 6.876 ( -0.000 -0.000 -0.000) 0.000 6.876 ( -0.000 -0.000 -0.000) 0.000 6.882 ( 0.000 0.000 0.000) 0.000 6.882 ( 0.000 0.000 0.000) 0.000 7.118 ( 0.000 0.000 0.000) 0.000 7.118 ( 0.000 0.000 0.000) 0.000 7.157 ( -0.000 -0.000 -4.436) 4.436 7.157 ( 0.000 0.000 4.436) 4.436 7.262 ( -0.000 -0.000 -4.198) 4.198 7.262 ( 0.000 0.000 4.198) 4.198 7.289 ( 0.000 0.000 0.000) 0.000 7.289 ( 0.000 0.000 0.000) 0.000 7.369 ( 0.000 0.000 0.000) 0.000 7.369 ( 0.000 0.000 0.000) 0.000 7.567 ( -0.000 -0.000 -1.718) 1.718 7.567 ( 0.000 0.000 1.718) 1.718 7.614 ( -0.000 -0.000 -2.630) 2.630 7.614 ( 0.000 0.000 2.630) 2.630 7.959 ( 0.000 0.000 0.000) 0.000 7.959 ( 0.000 0.000 0.000) 0.000 8.030 ( 0.000 0.000 0.000) 0.000 8.030 ( 0.000 0.000 0.000) 0.000 8.154 ( -0.000 -0.000 -1.136) 1.136 8.154 ( 0.000 0.000 1.136) 1.136 8.174 ( 0.000 0.000 0.000) 0.000 8.174 ( 0.000 0.000 0.000) 0.000 8.472 ( -0.000 -0.000 -0.824) 0.824 8.472 ( 0.000 0.000 0.824) 0.824 8.534 ( -0.000 -0.000 -0.574) 0.574 8.534 ( 0.000 0.000 0.574) 0.574 8.769 ( -0.000 -0.000 -8.261) 8.261 8.769 ( 0.000 0.000 8.261) 8.261 8.881 ( -0.000 -0.000 -4.258) 4.258 8.881 ( 0.000 0.000 4.258) 4.258 9.138 ( 0.000 0.000 0.000) 0.000 9.138 ( 0.000 0.000 0.000) 0.000 9.160 ( 0.000 0.000 0.000) 0.000 9.160 ( 0.000 0.000 0.000) 0.000 9.221 ( -0.000 -0.000 -2.014) 2.014 9.221 ( 0.000 0.000 2.014) 2.014 9.340 ( -0.000 -0.000 -3.630) 3.630 9.340 ( 0.000 0.000 3.630) 3.630 9.439 ( -0.000 -0.000 -0.600) 0.600 9.439 ( 0.000 0.000 0.600) 0.600 9.454 ( 0.000 0.000 0.000) 0.000 9.454 ( 0.000 0.000 0.000) 0.000 10.029 ( -0.000 -0.000 -2.413) 2.413 10.029 ( 0.000 0.000 2.413) 2.413 =================== 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 3/17280 10.0 1271.288 1271.288 973.398 -0.000 0.000 0.000 3/17280 20.0 144.409 144.409 116.851 -0.000 0.000 0.000 3/17280 30.0 42.839 42.839 34.886 -0.000 0.000 0.000 3/17280 40.0 19.972 19.972 16.256 -0.000 0.000 0.000 3/17280 50.0 11.788 11.788 9.580 -0.000 0.000 0.000 3/17280 60.0 7.995 7.995 6.479 -0.000 0.000 0.000 3/17280 70.0 5.930 5.930 4.787 -0.000 0.000 0.000 3/17280 80.0 4.676 4.676 3.755 -0.000 0.000 0.000 3/17280 90.0 3.850 3.850 3.075 -0.000 0.000 0.000 3/17280 100.0 3.271 3.271 2.598 -0.000 0.000 0.000 3/17280 110.0 2.847 2.847 2.248 -0.000 0.000 0.000 3/17280 120.0 2.522 2.522 1.982 -0.000 0.000 0.000 3/17280 130.0 2.267 2.267 1.773 -0.000 0.000 0.000 3/17280 140.0 2.061 2.061 1.604 -0.000 0.000 0.000 3/17280 150.0 1.891 1.891 1.466 -0.000 0.000 0.000 3/17280 160.0 1.748 1.748 1.350 -0.000 0.000 0.000 3/17280 170.0 1.626 1.626 1.252 -0.000 0.000 0.000 3/17280 180.0 1.521 1.521 1.168 -0.000 0.000 0.000 3/17280 190.0 1.429 1.429 1.094 -0.000 0.000 0.000 3/17280 200.0 1.348 1.348 1.030 -0.000 0.000 0.000 3/17280 210.0 1.276 1.276 0.973 -0.000 0.000 0.000 3/17280 220.0 1.212 1.212 0.922 -0.000 0.000 0.000 3/17280 230.0 1.154 1.154 0.877 -0.000 0.000 0.000 3/17280 240.0 1.102 1.102 0.836 -0.000 0.000 0.000 3/17280 250.0 1.054 1.054 0.799 -0.000 0.000 0.000 3/17280 260.0 1.010 1.010 0.765 -0.000 0.000 0.000 3/17280 270.0 0.970 0.970 0.733 -0.000 0.000 0.000 3/17280 280.0 0.934 0.934 0.705 -0.000 0.000 0.000 3/17280 290.0 0.899 0.899 0.678 -0.000 0.000 0.000 3/17280 300.0 0.868 0.868 0.654 -0.000 0.000 0.000 3/17280 310.0 0.838 0.838 0.631 -0.000 0.000 0.000 3/17280 320.0 0.811 0.811 0.610 -0.000 0.000 0.000 3/17280 330.0 0.785 0.785 0.590 -0.000 0.000 0.000 3/17280 340.0 0.761 0.761 0.572 -0.000 0.000 0.000 3/17280 350.0 0.738 0.738 0.555 -0.000 0.000 0.000 3/17280 360.0 0.717 0.717 0.538 -0.000 0.000 0.000 3/17280 370.0 0.697 0.697 0.523 -0.000 0.000 0.000 3/17280 380.0 0.678 0.678 0.508 -0.000 0.000 0.000 3/17280 390.0 0.660 0.660 0.495 -0.000 0.000 0.000 3/17280 400.0 0.643 0.643 0.482 -0.000 0.000 0.000 3/17280 410.0 0.627 0.627 0.470 -0.000 0.000 0.000 3/17280 420.0 0.612 0.612 0.458 -0.000 0.000 0.000 3/17280 430.0 0.597 0.597 0.447 -0.000 0.000 0.000 3/17280 440.0 0.583 0.583 0.436 -0.000 0.000 0.000 3/17280 450.0 0.570 0.570 0.426 -0.000 0.000 0.000 3/17280 460.0 0.557 0.557 0.417 -0.000 0.000 0.000 3/17280 470.0 0.545 0.545 0.408 -0.000 0.000 0.000 3/17280 480.0 0.534 0.534 0.399 -0.000 0.000 0.000 3/17280 490.0 0.523 0.523 0.390 -0.000 0.000 0.000 3/17280 500.0 0.512 0.512 0.382 -0.000 0.000 0.000 3/17280 510.0 0.502 0.502 0.375 -0.000 0.000 0.000 3/17280 520.0 0.492 0.492 0.367 -0.000 0.000 0.000 3/17280 530.0 0.482 0.482 0.360 -0.000 0.000 0.000 3/17280 540.0 0.473 0.473 0.353 -0.000 0.000 0.000 3/17280 550.0 0.465 0.465 0.347 -0.000 0.000 0.000 3/17280 560.0 0.456 0.456 0.340 -0.000 0.000 0.000 3/17280 570.0 0.448 0.448 0.334 -0.000 0.000 0.000 3/17280 580.0 0.440 0.440 0.328 -0.000 0.000 0.000 3/17280 590.0 0.433 0.433 0.323 -0.000 0.000 0.000 3/17280 600.0 0.425 0.425 0.317 -0.000 0.000 0.000 3/17280 610.0 0.418 0.418 0.312 -0.000 0.000 0.000 3/17280 620.0 0.412 0.412 0.307 -0.000 0.000 0.000 3/17280 630.0 0.405 0.405 0.302 -0.000 0.000 0.000 3/17280 640.0 0.399 0.399 0.297 -0.000 0.000 0.000 3/17280 650.0 0.392 0.392 0.292 -0.000 0.000 0.000 3/17280 660.0 0.386 0.386 0.288 -0.000 0.000 0.000 3/17280 670.0 0.380 0.380 0.284 -0.000 0.000 0.000 3/17280 680.0 0.375 0.375 0.279 -0.000 0.000 0.000 3/17280 690.0 0.369 0.369 0.275 -0.000 0.000 0.000 3/17280 700.0 0.364 0.364 0.271 -0.000 0.000 0.000 3/17280 710.0 0.359 0.359 0.267 -0.000 0.000 0.000 3/17280 720.0 0.354 0.354 0.264 -0.000 0.000 0.000 3/17280 730.0 0.349 0.349 0.260 -0.000 0.000 0.000 3/17280 740.0 0.344 0.344 0.256 -0.000 0.000 0.000 3/17280 750.0 0.340 0.340 0.253 -0.000 0.000 0.000 3/17280 760.0 0.335 0.335 0.249 -0.000 0.000 0.000 3/17280 770.0 0.331 0.331 0.246 -0.000 0.000 0.000 3/17280 780.0 0.326 0.326 0.243 -0.000 0.000 0.000 3/17280 790.0 0.322 0.322 0.240 -0.000 0.000 0.000 3/17280 800.0 0.318 0.318 0.237 -0.000 0.000 0.000 3/17280 810.0 0.314 0.314 0.234 -0.000 0.000 0.000 3/17280 820.0 0.310 0.310 0.231 -0.000 0.000 0.000 3/17280 830.0 0.307 0.307 0.228 -0.000 0.000 0.000 3/17280 840.0 0.303 0.303 0.225 -0.000 0.000 0.000 3/17280 850.0 0.299 0.299 0.223 -0.000 0.000 0.000 3/17280 860.0 0.296 0.296 0.220 -0.000 0.000 0.000 3/17280 870.0 0.292 0.292 0.218 -0.000 0.000 0.000 3/17280 880.0 0.289 0.289 0.215 -0.000 0.000 0.000 3/17280 890.0 0.286 0.286 0.213 -0.000 0.000 0.000 3/17280 900.0 0.283 0.283 0.210 -0.000 0.000 0.000 3/17280 910.0 0.280 0.280 0.208 -0.000 0.000 0.000 3/17280 920.0 0.276 0.276 0.206 -0.000 0.000 0.000 3/17280 930.0 0.273 0.273 0.203 -0.000 0.000 0.000 3/17280 940.0 0.271 0.271 0.201 -0.000 0.000 0.000 3/17280 950.0 0.268 0.268 0.199 -0.000 0.000 0.000 3/17280 960.0 0.265 0.265 0.197 -0.000 0.000 0.000 3/17280 970.0 0.262 0.262 0.195 -0.000 0.000 0.000 3/17280 980.0 0.259 0.259 0.193 -0.000 0.000 0.000 3/17280 990.0 0.257 0.257 0.191 -0.000 0.000 0.000 3/17280 1000.0 0.254 0.254 0.189 -0.000 0.000 0.000 3/17280 Thermal conductivity related properties were written into "kappa-m2612.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:26:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|