1) First two lines are the energy parameters for each l and LO and each atom
2) 66 is the number of basisfunctions (compare to case.output1 for each k-point) Am 31.03.2011 14:28, schrieb guohuaihong: > Dear wien2k users: > > "case.energy" file contains eigenvalues of all k-points as we know. But some > lines > are puzzling to me. > > i.e. in the "case.energy" as given below, > > (1) What does the 1st two lines mean? > (2) The 1st K vector is given in 3rd line, followed by index number "1", > "66", # of bands > and weight. What does "66" means? How does the wien2k get this "66"? > > Please give me some tips. Thanks! > > Sincerely, > > H.H.Guo > > =============================================Al.energy=========================================================== > 200.30000200.30000 0.30000 0.30000 0.30000 0.30000 0.30000 0.30000 > 0.30000 0.30000 0.30000 0.30000 0.30000 > 0.30000 0.30000999.00000999.00000997.00000 > -4.27500999.00000999.00000999.00000999.00000999.00000999.00000 > 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1 66 > 13 1.0 > 1 -4.27557308151550 > 2 -4.27557308151550 > 3 -4.27557308151549 > 4 -0.320332984815293 > 5 1.42199292760371 > 6 1.42199292760372 > 7 1.42199292760372 > 8 1.53061714600298 > 9 1.53061714600299 > 10 1.53061714600299 > 11 1.70184039879129 > 12 1.93420513481993 > 13 1.93420513481993 > 0.121951219512E-01 0.121951219512E-01-0.121951219512E-01 2 66 > 13 8.0 > 1 -4.27557540199731 > ......................................... > > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------
