[QE-users] problem with cppp version qe62

[Merlin Meheut]

Many thanks for your answer!
Merlin


Le mer. 16 janv. 2019 à 16:06, Paolo Giannozzi <p.giannozzi at gmail.com> a
écrit :

> 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
>>
>> _______________________________________________
>> users mailing list
>> users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> 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
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
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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