[QE-users] problem with cppp version qe62

[Paolo Giannozzi]

The postprocessing code "cppp.x" for CP does not work together with the
"new" data file format. You may recompile with -D__OLDXML if you need it.

Paolo


On Wed, Jan 16, 2019 at 11:26 AM Merlin Meheut <merlin.meheut at gmail.com>
wrote:

> Dear PWSCF users,
>
> I would like to report an apparent bug occuring when using the code cppp.x
> in version qe62. When using cppp.x to generate axsf trajectory files, with
> input cppp.inp (below) the code answers:
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         0
>      from  cppp  : error #         1
>       Cannot open file .//CaCl2-62wrl_51.save//data-file.xml
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> And indeed, the file data-file.xml is not generated in teh current
> version, replaced(?) by
> data-file-schema.xml. Bur renaming this last file does not solve this
> problem. So it seems that cp.x has evolved in its output, but that cppp was
> not adapted. Am I correct? Has this point been fixed in former versions?
>
> input file cppp.inp:
> &INPUTPP
> prefix='CaCl2-62wrl',
> fileout='CaCl2-62wrl',
> output='xsf',
> lforces=.false.,
> ldynamics=.true.,
> lpdb=.false.,
> nframes=86,
> ndr=51,
> &END
>
> Thank you in advance for your help,
>
> Best regards,
>
>
> --
> Merlin Méheut
> adresse labo:
> GET - OMP   - Université Paul Sabatier
> 14 avenue Edouard Belin
> 31400 Toulouse
> FRANCE
> tel: (+33) 5 61 33 26 17
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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