Mitsuko Murakami

I see! Thank you very much for answering.

Dear Kay, Thank you very much for your reply. I understand the purpose of ep0 now. I have one more question - In the ELK manual (v. 7.1.14), the entry for genapwfr.f90 (Section 7.43) says: "[genapwfr.f90] Generates the APW radial functions. This is done by integrating the scalar relativistic Schrodinger equation (or its energy deriatives) at the current linearisation energies using the spherical part of the Kohn-Sham potential." The genapwfr routine, however, does not integrate the energy derivative...

Hello, I want to know why there are two kinds of radial basis functions, apwfr(:,1,:,:,:) and apwfr(:,2,:,:,:). In the genapwfr subroutine (version under elk-7.1.14), they are defined as follows: 100 do ir=1,nr 101 t1=rlmt(ir,-1,is) 102 apwfr(ir,1,io,l,ias)=t1p0(ir,io) 103 apwfr(ir,2,io,l,ias)=t1ep0(ir,io) 104 end do p0 is the major component of relativistic Schrodinger equation, and ep0 is p0 times the linearlization energy; they are defined inside the genapwfr routine as follows: 60 ! linearisation...