[Wien] Different results with different versions of Wien2k

[Laurence Marks]

One thought,  have a look at the linearization energies, e.g. do
grep -e :E*00* *.scf1up

There is a change in how the linearization energies are handled in the
two versions. To quote from the release notes " if there is a LO at
"high energy" (0.3), it is set to EF+0.2Ry (instead of EF-0.2 Ry)". I
have noticed that this can increase the energies slightly.

On Tue, Mar 4, 2014 at 6:38 AM, Abel Fenta <fenta at ua.pt> wrote:
> Dear Professor
> I am running wien2k, version 2012 and 2013, on Ubuntu 12.04 operating system
> and ifort 11.1 compiler.
> My purpose is calculating EFG of graphene, with different ad-atoms, like Hg, In and Cd, on different sites. I use supercell 3x3x1.
> Surprisingly I'm getting different values for the energy using version 12 and 13? What can be happening in your opinion?
> I send a graph of the energy as a function of distance from the Hg atom to graphene.
> Thank you.
>
> Best regards,
> Abel Fenta



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi