[Pw_forum] compatibility between pseudopotential choice and input_dft token

[Paolo Giannozzi]

On Wed, 2013-04-10 at 10:59 +0200, Cristian Degli Esposti Boschi wrote:
> 
> For example, I tested two different available pseudopotential files
> for carbon, namely C.pbe-mt_fhi.UPF and C.pz-vbc.UPF
> (both norm-conserving but built with different xc models, I guess...)
> and the rest of the input file being identical, including 
> input_dft="vdw-df", and the resulting output are of course different
> meaning that something read from the UPF files makes the difference.
> So, input_dft="vdw-df" overrides the specification of the xc functional
> by imposing "sla+pw+rpb+vdw1" in both cases but at some point
> the two different files will show up differences due to the fact
> that they were built using different xc schemes; am I right? 

pseudopotentials may differ for 1001 reasons, not only for the different
XC functional for which they where generated. This being said: yes, you
are right. By the way the reason why we keeps track of the XC functional
in pseudopotential files and verify if it is consistent for all PP files
is to prevent mistakes. 

P.

> If so, 
> sorry for the somehow silly question and thanks again.
> 
> Cristian
> 
>