[Wien] 'LAPW2' - semicore band-ranges too large, ghostbands ?

[pboulet]

Hello,

I do not really know if my comment is related to the presence of ghost bands, but:
1. If you wish to simulate lithiated graphene, why do you use 2 graphite layers in your model? A single sheet of graphite (=graphene) with a large vacuum should do the work.
2. I am not an expert in lithiated graphene but it seems that you have a large amount of lithium w.r.t. C. Is it in agreement with experiment? If not, you will have to increase the cell in the ab-plane and perhaps separate further away the lithium atoms.

For the ghostbands, have you search the mailing-list? https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/

This question has been evoked quite frequently. See, e.g., https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16471.html

Best,
Pascal
 

> Le 4 avr. 2022 à 01:26, shamik chakrabarti <shamik15041981 at gmail.com> a écrit :
> 
> Dear Wien2k users,
> 
>                        I want to simulate lithiation in Graphene. I have adopted a structure for lithiation in Graphene & the structure is attached in this email. I got the following error;
> 'LAPW2' - semicore band-ranges too large, ghostbands ?
> 
> The C-C distance is 1.42 A and Li-C distance is 1.84 A & both are feasible.
> 
> Any response is eagerly awaited. 
> 
> with regards,
> 
> -- 
> Dr. Shamik Chakrabarti
> Research Fellow 
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> <Li_G_184.cif>_______________________________________________
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Pascal Boulet
—
Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>




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