[Pw_forum] Any special treatments for DFT-D2 and DFT-TS ?

[Francesco Pelizza]

I did several simulation using both input_dft='dft+d2' and 
input_dft='dft+ts', but of course separately.

I misunderstood the use of vdW semiempirical correction. I am self-taught.

Sorry

Thank you very much Paolo

always patient with me !! :)



Il 08/07/2015 17:24, Paolo Giannozzi ha scritto:
>
>
> On Wed, Jul 8, 2015 at 6:02 PM, Francesco Pelizza 
> <francesco.pelizza at strath.ac.uk 
> <mailto:francesco.pelizza at strath.ac.uk>> wrote:
>
>
>     I am wondering if when you want to use the input_dft='dft+d2'
>     input_dft='dft+ts'
>
>
> did you really wrote in input  " input_dft='dft+d2' " or 'dft+ts'? then
> 1) you shouldn't: input_dft should be used only to set van der Waals 
> non-local functionals; all other cases (semiempirical van der Waals 
> corrections) are sety using variable "vdw_corr".
> 2) you shouldn't use an old version of the code (newer ones check for 
> nonexistent DFT)
>
> Paolo
>
>
>
> -- 
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216 <tel:%2B39-0432-558216>, fax +39-0432-558222 
> <tel:%2B39-0432-558222>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150708/1b70412a/attachment.html>