Are you sure that your struct file is correct ??
You have quite small RMTs for Fe, Co (1.7 and 1.62), but in particular
for Al only 1.35 ???
Did you, by chance, mix bohr and ang units for the lattice parameters ??
On 01/27/2014 02:13 PM, Luis Ogando wrote:
Dear Vishal Jain,
I believe that this link may be useful :
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09836.html
All the best,
Luis
2014-01-26 vishal jain <vjain...@gmail.com <mailto:vjain...@gmail.com>>
Dear All
We are getting following error after 15 scf cycle.
'LAPW2' semicore band ranges too large, ghostband?
Structure file attached with mail and initialization done with these
parameters (VXC =13 PBE, RKMAX 7.0, K-point in full BZ 100)
Thanks and Regards
Vishal Jain
Research Scholar
Department of Physics
MLSU, Udaipur
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