[QE-users] PW_EXPORT on versino >6.4

[Paolo Giannozzi]

On Mon, Sep 16, 2019 at 3:57 PM Antoine Jay <ajay at laas.fr> wrote:


> pw_export is not anymore in the makefile of PP in version >=6.4.
> Is there a special reason?
>

yes: the file format has changed, iotk is being phased out,  so pw_export
is obsolete

Is there a better way to obtain the direct wave functions in ascii format?
> (direct= not by summing over G)
>

that is? \psi(k+G)? or \psi(r)? for the latter, you can optionally write
hdf5 files, that can be directly read by several utilities. Or, you can
modify one of the many postprocessing codes that read and process Kohn-Sham
orbitals

Paolo


> Thank you very much
>
> Antoine Jay
> Toulouse CNRS _______________________________________________
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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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