[CP2K:5553] Re: Geometry optimization by using LIBXC caused no SCF iteration with error NaN

[Geoffrey Wood]

Hi Matthias and Michael..
 
Thanks for your comments. I have previously run cp2k 2.5.1 with libint 
1.1.5 and tested it without any problems i.e. correct energies, gradients 
2nd derivatives, BOMD using GGAs, hyrbrid GGAs, with and without libxc.  It 
is only with the current trunk that I'm running into problems.  I will 
re-link with libint 1.1.4 and provide feedback.
 
Thanks again.
 
Geoff.
 
 

On Thursday, July 24, 2014 10:58:59 AM UTC-4, Michael wrote:

> On Thu, Jul 24, 2014 at 07:43:03AM -0700, Matthias Krack wrote: 
> > you write that you compiled libint v1.1.5, but CP2K is only validated 
> for 
> > libint v1.1.4. 
>
> As a data point, Debian/Ubuntu ships libint-1.1.4 and we have not seen 
> any problems with that, including building cp2k-2.5.1 against it.   
>
> Michael 
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140725/2f0fb14b/attachment.htm>