- Date: 2019/12/11 21:33
- Name: T. Ozaki
>What's the difference between soft and hard pseudopotential?
>What is the criteria for choosing one flavor or the other?
Apparently, the hard pseudopotentials are more accurate than the soft ones.
So, you can use the hard ones, while you need to use the relatively higher cutoff
>* For E said Kr10.0-s1p1 / Kr10.0-s2p1d1 / Kr10.0-s2p2d1f1
This is not the typo, since the specific PAO files are not provided for "E",
and any basis functions can be applied for "E".
>* For Fe_PBE19S said Fe6.0H-s2p2d1 / Fe6.0H-s3p2d1 / Fe6.0H-s3p2d2f1
Thank you for pointing out the typo.