[CP2K:8814] CP2K cutoff value

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Mar 13 16:21:00 UTC 2017


the CP2K cutoff is for the density using a hard norm conserving
I don't know what the cited cutoff is related to in VASP 
(e.g. wavefunction vs. density, type of pseudopotential, etc.)


Juerg Hutter
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: Babgen Manookian 
Sent by: cp... at googlegroups.com
Date: 03/13/2017 03:57PM
Subject: [CP2K:8814] CP2K cutoff value

I am a new user of CP2K and have a question regarding the cutoff used in the calculations. For a small isolated system (e.g. acetone), I found that the cutoff required for an energy calculation is around 250Ry. My question is, how come CP2K requires such high cutoff values when compared to other MD programs such as VASP? A calculation on this same system on VASP requires only a 70Ry plane wave cutoff.
Any input will be much appreciated.


You received this message because you are subscribed to the Google Groups "cp2k" group.

To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.

To post to this group, send email to cp... at googlegroups.com.

Visit this group at https://groups.google.com/group/cp2k.

For more options, visit https://groups.google.com/d/optout.

More information about the CP2K-user mailing list