[CP2K:10060] TM functional

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Mar 2 15:45:30 UTC 2018


you can set the cutoffs for rho, drho, and tau in the &XC section.
It seems not to work for this functional.


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: Luca 
Sent by: cp... at googlegroups.com
Date: 03/02/2018 03:56PM
Subject: Re: [CP2K:10060] TM functional

Dear prof. Hutter

thank you for your reply. 
I emailed our issue to the libxc mailing list.
I have just received what is stated below:

I also had such problem with TMx. In addition to the usual
tau = max(tau,tauw)
(tau and tauw are the KS and Weizsäcker kinetic energies)
that should be always used in general, I also needed
to add something like
if (abs(tau) .lt. 1.0d-18) tau = 1.0d-18
for TMx because of divisons tauw/tau. It should be the same
problem for you.

Best regards,

Do I need to change the CP2K code?
If yes, could you please point me where?


 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