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

[Peter Blaha]

You can (for tests) put the iqtlsave parameter to zero in case.in2

But check the band ranges after scf and also if there are any signs of 
ghostbands.


Presumably you have such a large Li-Li interaction that the 1s state 
disperses a lot.


PS: I very much doubt that your structure is very clever. Also a single 
layer can give a hexagonal cell and must give you the graphene 
characteristics. At least, in wien2k it does.

At the moment you simulate a single layer graphene + a single layer 
graphene+Li. So you have "2 systems" in one calculation ???

Am 04.04.2022 um 01:26 schrieb shamik chakrabarti:
> 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
>
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-- 
-----------------------------------------------------------------------
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
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