[Wien] Problem with LDA+U with Core Hole

[catalina coll]

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
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