[CP2K:10060] TM functional

[hut... at chem.uzh.ch]

Hi

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

regards

Juerg
--------------------------------------------------------------
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
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-----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:

Hi,
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?

Bests
Luca 



  
  
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