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 <shamik15041...@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>_______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html 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.bou...@univ-amu.fr <mailto:pascal.bou...@univ-amu.fr>
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