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
Description: Binary data
_______________________________________________ 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