[Pw_forum] CP question

Paolo Giannozzi giannozz at nest.sns.it
Sat Jul 10 17:38:54 CEST 2004

On Friday 09 July 2004 16:48, aaron at nemo.physics.ncsu.edu wrote:

> Can I ask if there is any avenue of interoptibility between the
> CP code and the nice postprocessing (PP) geared toward pw.x?

of course there is. In principle it is possible to use the postprocessing 
from PWscf with data files produced by CP or FPMD: the file format 
is quite the same and the ordering of plane waves and G-vectors is 
also the same. Moving from principles to practice requires action,
though: unless somebody starts to use this possibility and to report
success or failure or, better, to fix what doesn't work and to add what
is missing, very little will happen. I think that all postprocessing not
involving wavefunctions, or involving wavefunctions and implemented 
for the k=0 (Gamma) case, should work right now or with minimal action.


Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy

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