case.radwf contains info about the radial mesh and then if (l.le.lomax) then write(23,4646) (RRAD1(jrj,l),RRAD2(jrj,l),RADE1(jrj,l),RADE2(jrj,l), & a1lo(jrj,1,l),b1lo(jrj,1,l),a1lo(jrj,2,l),b1lo(jrj,2,l), & a1lo(jrj,3,l),b1lo(jrj,3,l),jrj=1,jri(jatom)) else write(23,4647) (RRAD1(jrj,l),RRAD2(jrj,l),RADE1(jrj,l),RADE2(jrj,l), & jrj=1,jri(jatom)) endif
RRAD1 and RRAD2 are the large and small component of the radial wf. (it is actually multiplied by the distance r, i.e. r*u) RADE1 and RADE2 are the corresponding energy derivatives and a1lo,b1lo are the same for the local orbitals. To get u_l (r, E_F) you should set the energy parameter in case.in1 to EF, and then rerun lapw1 and lapw2. Shin-ya Ayukawa schrieb: > Dear Wien2k users, > > I'm trying to calculate the free-scattering DOS, so I want to obtain > radial wave function at Fermi level, u_l (r, E_F). I already have the > case.radwf file, but I don't know if case.radwf contains u at E_F. > > Can someone tell me what each column means except for atom and radial > mesh parameters in the case.radwf file ? > Thanks in advance. > > regards, > Shin-ya Ayukawa > > _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ > Shin-ya Ayukawa > Department of Applied Physics > Tohoku University > e-mail : ayu at teion.apph.tohoku.ac.jp > Tel : +81-22-795-7977 > FAX : +81-22-795-7975 > _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ > > _______________________________________________ > 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/ --------------------------------------------------------------------------