[Wien] lcore change from wien2k_02 to wien2k_03

[Natalie Holzwarth]

Dear wien2k developers,
      Perhaps this is an old question, but we were unable to locate a
discussion of it in the archives.
      We were trying to check our implementation of wien2k_03 wrt runs
using the wien2k_02 code and found there is a shift in the total energy
(~0.04 Ry) which we traced to a small difference in the lcore pgms -- in
particular the insld.f pgm:

  version_02: 
    271       DO 10 I=1,NP+NPXX
    272       IF(I.GT.NP)DV(I)=DV(NP)
    273   10  DV(I)= DV(I)/2./DR(I)

  version_03:
    271       DVR=DV(NP)
    272       DO 10 I=1,NP+NPXX
    273       IF(I.GT.NP)DV(I)=DVR
    274   10  DV(I)= DV(I)/2./DR(I)

  What this means is that DV(I) was generally discontinuous at RMT in
version_02 but not in version_03.  This effected only some of the atoms in
our unit cell; those which have a small tail beyond RMT.   Our questions
are:

1.  Should we assume that the version_03 code gives a better
approximation? 
2.  It would be reassuring if one could argue that the energy shift from
version_02 to version_03 is reasonably constant wrt the valence properties
of the system.  For example, hopefully it would not effect the valence DOS
or the lattice relaxation??  Does anyone have experience with this?

         Thanks, kindly, for your advice. 
                             N. A. W. Holzwarth

N. A. W. Holzwarth			email: natalie at wfu.edu
Department of Physics			www: http://www.wfu.edu/~natalie
Wake Forest University		        voice: 336-758-5510	
Winston-Salem, NC 27109-7507            fax: 336-758-6142 
U. S. A.