[Wien] WIEN2k_Error in LAPW2

Abel Fenta fenta at ua.pt
Mon Oct 13 16:25:37 CEST 2014


Dear Wien2k users,

I'm having problems during a simulation of water on the surface of graphene (file.struct attached). I have an error in LAPW2 that is:

Error in LAPW2
 'LAPW2' - semicore band-ranges too large, ghostbands ?

I am using version 13 of WIEN2k, and I started the simulation with LSDA, RMT*Kmax=7 and with 11x11x1 kpoints.
I've looked in the mailing list but I couldn't find a solution. I tried already change the RMt but it didn' t work.
All help would be appreciated.

Best regards,
abel fenta
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