[Pw_forum] pp.x name=LDA_PLUS_U_KIND (developers)

[Paolo Giannozzi]

Maybe this item in Doc/release-notes is relevant for your 
problem:
==================================
Fixed in patches to 5.0.2 version:
   * PW, PP, PHonon: files for DFT+U produced by previous versions
     could no longer be read
==================================
(5.0.3 patches are available from the download page, MUST be applied
in order to fix this and other problems)

P.

On Wed, 2013-10-02 at 13:47 -0400, Fernando Reboredo wrote:
> Dear All,
> I manage to pass the input stage of pp.x (thanks a lot for the advise) 
> but I got the following error:
> ########################################################################################################################
> # FROM IOTK LIBRARY, VERSION 1.2.0
> # UNRECOVERABLE ERROR (ierr=-1)
> # ERROR IN: iotk_scan_dat (iotk_dat+INTEGER1_0.f90:563)
> # CVS Revision: 1.27
> # Dat not found
> name=LDA_PLUS_U_KIND
> ########################################################################################################################
> 
> Indeed, am running an LDA+U calculation in pwscf! (I acknowledge 
> influence of Nichola Marzari in my attempt).
> It seams from the error message pp.x cannot handle LDA+U data.
> 
> I found the keyword "LDA_PLUS_U_" in an xml file at 
> ./pwscf.save/data-file.xml
> ...
>     <LDA_PLUS_U_CALCULATION type="logical" size="1">
> T
>      </LDA_PLUS_U_CALCULATION>
> 
> Is there any hack that I can do to read the wave-function? Is the format 
> for LDA_U different?
> Can I just change that keyword?
> 
> Thanks
> Fernando Reboredo
> 
> On 10/2/13 10:26 AM, Giuseppe Mattioli wrote:
> > Dear Fernando
> > If you are using a 5.X version you can find several examples in
> >   .../yourQE-5.X/PP/examples
> > HTH
> >
> > Giuseppe
> >
> >
> > On Wednesday 02 October 2013 15:59:38 Fernando Reboredo wrote:
> >> Dear All,
> >> Can someone send me an example for a complete input file for post
> >> processing program pp.x?
> >>
> >> It might be helpful to add a example to the documentation on
> >> http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html.
> >>
> >> I can appreciate that the documentation on quantum espresso has improved
> >> considerably since the
> >> last time I used it six years ago.
> >>
> >> Fernando Reboredo
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >
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> >     Giuseppe Mattioli
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-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222