[Wien] Problem with LDA+U with Core Hole

[Laurence Marks]

>From what you wrote it appears that you are adding the core hole at the
start of the calculation. I suggest that instead you first converge your
supercell as a normal calculation, save it, then add your core hole (or
fractional core hole, e.g. 1/2 for Slater method).

N.B., the background charge is added to case.inm, to my knowledge it is
incorrect to change case.in2(c).

N.N.B., remember that for a spin-polarized calculation you need to do two
calculations, one with a core hole in case.incup and one with a core hold
in case.incdn. You will also need to be careful with telnes since it does
not seem to automatically pickup the case.inc(up/dn) so you have to do it
by hand.

On Mon, Nov 5, 2018 at 5:17 AM catalina coll <ccoll at el.ub.edu> wrote:

> Dear all,
>
> I'm trying to perform a LDA+U with Core Hole calculation of rombohedral
> LuFe2O4 using WIEN2k_13.1.
>
> First, I did the LDA+U calculation without core hole and it converged.
>
> Then, I wanted to improve the results for the ELNES with core hole and
> I've followed the steps of the UG, but the simulations stops because of the
> presence of ghost bands.
>
> Basically, I followed this steps:
> 1. make a supercell and remove symmetry by the change of the name of one
> atom.
> 2. init_lapw
> 3. add an electron on .in2c (or in .inm) and remove one on .inc
> 4. runsp_c_lapw -orb -p...
>
> In order to solve the problem I have been trying to modifying the .in1c
> like is said on the FAQ and also I have tried changing the size of my
> supercell (for a smaller supercell the ghost band appear later).
>
> Do you have any suggestions for me?
>
> Thanks a lot,
>
> --
>
>
> Catalina Coll
>
> PhD Candidate
>
> LENS - Laboratory of Electron Nanoscopy
> MIND - Micro-Nanotechnology and Nanoscopies for electrophotonic Devices
> IN2UB - Institute of Nanoscience and Nanotechnology
>
>
> Departament d'Enginyeria Electrònica i Biomèdica - Universitat de Barcelona
> c/ Martí i Franquès 1
> 08028 Barcelona
> Tel: (+34) 93 403 91 75
>
>

-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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