You should check for ghoststate: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08960.html
You can try adjusting RMT or energy parameters: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09842.html http://www.wien2k.at/reg_user/faq/qtlb.html If starting density is bad, sometimes adjust iqtlsave: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09836.html On 4/20/2014 11:02 AM, Saleem Ayaz wrote:
Dear users During SCF calculation of La2CrCoO6 I got the error Error in LAPW2 'LAPW2' - semicore band-ranges too large, ghostbands ? ** testerror: Error in Parallel LAPW2 How to deal with this? Help me please.
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