[CP2K-user] [CP2K:12036] TDDFPT

Matt W mattwa... at gmail.com
Tue Aug 6 09:44:11 UTC 2019


We are about to start work on the GAPW TDDFT, but exactly when it will be 
available can't be promised.

Please also use a very recent build of CP2K if you are using UKS TDDFT as 
there has been a bug fix for the UKS kernel.

Matt

On Tuesday, August 6, 2019 at 9:13:37 AM UTC+1, jgh wrote:
>
> Hi 
>
> the GAPW option is currently not working with TDDFT. 
>
> regards 
>
> Juerg Hutter 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: h... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----c... at googlegroups.com <javascript:> wrote: ----- 
> To: "cp2k" <c... at googlegroups.com <javascript:>> 
> From: "ALEKOS SEGALINA" 
> Sent by: c... at googlegroups.com <javascript:> 
> Date: 08/05/2019 06:20PM 
> Subject: [CP2K:12036] TDDFPT 
>
> Dear CP2K users, 
>
> I started using CP2K recently and I am trying to perform TDDFT (apparently 
> only TDA approximation is implemented in CP2K) starting from a UKS 
> calculation.   
> This calculation works well when I consider the Pseudopotentials (GTH) but 
> when I move to all-electron potential I get an error when the TDDFT section 
> is starting. 
> In particular: 
>
> CPASSERT failed 
> qs_collocate_density.F:1487 
>
> Do you know what does it mean? 
> Do you know if the TDDFT calculations with all-electron potentials are 
> implemented in CP2K?   
>
> Thanks in advance   
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>   
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