The ABINIT Users Mailing List ( CLOSED )

[Audrius Alkauskas <audrius.alkauskas@unibas.ch>]

Dear all,

I have the following problem. Doing my slab calculations, I output the
total potential (prtpot 1), Hartree potential (prtvha 1) and XC
potential (prtvxc 1). Then, I post-process the files with cut3d, output
the bare 3D data and use my own program to average over the xy-plane
(for the total potential the results are identical to prt1dm). If I use
the total potential, I am able to obtain exactly the same work
functions, as with another code I use, CPMD (with exactly the same
parameters, such as PPs, slab thickness, vacuum region, cutoff), with
similar results to the literature. For instance, 4.47eV for Ag(111),
4.26eV for Ag(001) and 4.13eV for Ag(110), etc. However, I completely
don't understand what is outputed in the Hartree potential file - I use
the same program to average over xy, but get just one harmonics with an
amplitude of about 1000eV! I attach two small files, POT.out and
VHA.out, which can be directly visualised in xmgrace (x axis is in
angstrom, y axis in eV with Fermi energy at 0). I plot the same unit
cell twice.
I just recently started to learn Fortran, so I am not an expert. I just
found the place in the scfcv.f file where the hartree potential is
outputed:
  if (prtvha>0) then  ....
   allocate(vwork(nfft,nspden))
   do ispden=1,nspden
    vwork(:,ispden)=vhartr(:)
   enddo
   call ioarr(vwork,etotal,fformv,fildata,hdr,nfft,nspden,rdwr)
   deallocate(vwork)
  endif
I get the same problem not depending which version of ABINIT I use - a
binary prepared for a PC, a parallel version on a cluster, etc.

I hope somebody can explain this issue.

Regards from Basel
Audrius



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