[Wien] Problem with LDA+U with Core Hole

[catalina coll]

Thanks a lot, I will try that.


Missatge de Laurence Marks <L-marks at northwestern.edu> del dia dl., 5 de
nov. 2018 a les 14:08:

> 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
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> Co-Editor, Acta Cryst A
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-- 


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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