Hello Stefaan and Muhammad
From the Wien2k UG, chapter 7.1 on lapw0, I take it that Wien2k
calculates the potential, and from that the EFG, from the TOTAL electron
density. For lapw0 explicitely including interstitials, for the
decomposition in lapw2 (chapter 7.7) explicitely only the
From the Wien2k UG, chapter 7.1 on lapw0, I take it that Wien2k
calculates the potential, and from that the EFG, from the TOTAL electron
density. For lapw0 explicitely including interstitials, for the
decomposition in lapw2 (chapter 7.7) explicitely only the electron
density in the atomic
Dear Prof. Stefaan and Blaha
Thank you for your reply.
Actually I have to reduce separation energy to -8.5 Ry because core leakage
issue was appearing with Ge.
If I focus on Co, the useful information is:
*Magnetic moment *
VASPWIEN2K
Co1 2.530:MMI001:
According to my understanding, core-state with tag F are valence states.
AM I right? If yes then why it is taking 3P states as valence states?
The valence electrons for Co are 3d7, 4s2.
You use the words 'valence electrons' in the traditional 'chemical' way
as states outside the noble gas
Right
I forgot to mention about XC potentials. Identical Potentials were used. I
already read the document related to computing EFG by WIEN2K. How to isolate
the EFG contribution of Co-3p?
On Tue, Sep 15, 2015 at 2:55 PM, Stefaan Cottenier <
stefaan.cotten...@ugent.be> wrote:
> According to my
First guess (assuming everything is numerically converged): do you
consider the same electrons as valence electrons both in vasp and wien2k
? It could happen that a 'semicore' state is taken as valence in wien2k
and core in vasp. As long as the EFG contribution of these states are
small,
And of course, make sure that the same DFT functionals are used (not
comparing DFT+U and DFT alone. This could explain the differences on Co.
PS: In addition, I'd make sure that the basic "electronic structure" is
identical (magnetic moments, DOS, bands, ...)
On 09/14/2015 04:07 PM, Stefaan
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