[CP2K:5511] NLCC PP + GTH PP?

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Jul 16 08:42:42 UTC 2014


yes should work. Not much experience is available, please report
any problems.


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: cp... at googlegroups.com
From: mpol 
Sent by: cp... at googlegroups.com
Date: 07/14/2014 02:52PM
Subject: [CP2K:5511] NLCC PP + GTH PP?

Dear CP2k users and developers,

Can we combine NLCC pseudopotentials for main group elements with the uncorrected GTH-type pseudopotentials for transition metals that include semi-core electrons? Of course, the pseudopotentials designed for PBE functional are used in both cases.

Best regards,
 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 http://groups.google.com/group/cp2k.
 For more options, visit https://groups.google.com/d/optout.

More information about the CP2K-user mailing list