[CP2K-user] Structure error when calculating PDOS

Ref mikhail19... at gmail.com
Wed May 6 13:01:54 UTC 2020


Dear all, 

I'm trying to get the PDOS of YBCO compound however I encountered  the 
following error:

"GEOMETRY wrong or EMAX_SPLINE too small!"

I thought for a long time what could be the matter, but the geometry of my 
structure is correct and I recalculated the scaled coordinates correctly.
I also want to immediately note that the option of setting a primitive cell 
and its further multiplication of 3 * 3 * 3 does not suit me, because there 
is doping in my structure (because of this, there are empty vacancies in 
some places in the structure and when multiplying an unchanged cell these 
vacancies cannot be reflected). Because of this, I was forced to set the 
whole supercell at the beginning.

I've attached the input and basis set file that I've used. 

Thanks in advance for your assistance!
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