[QE-users] Getting wavefunctions from QE

[Paolo Giannozzi]

Some time ago I wrote the attached piece of code that produces a simple
readable output.
Add it somewhere (for instance, at the end of PW/src/punch.f90) and add a
line
   CALL simple_output ()
in some suitable place, such as e.g. after the line
   CALL punch ('all')
in PW/src/run_pwscf.f90. Don't even think to use it for anything more
complex than simple crystals.You may also add a second line
   CALL simple_test ()
that reads what has been written, fills the hamiltonian matrix,
diagonalizes it, and goes out of memory for anything more complex than
simple crystals.
It was working last time I used it, no warranty that it will work for you.

Paolo

On Thu, Sep 17, 2020 at 8:32 AM Andrew Xu <andrewaccount at gmail.com> wrote:

> Dear users,
>
> I'm trying to extract the wavefunctions in QE after running pw.x,
> preferably in non-binary format. In versions less than 6, these two links
> give me what I want (
> https://pw-forum.pwscf.narkive.com/UnDfSmzu/how-to-use-the-wave-functions,
> https://lists.quantum-espresso.org/pipermail/users/2011-June/020897.html);
> how can I do a similar thing for QE version 6?
>
> In particular (I'm using QE 6.3), I noticed the QExml_example in
> ~espresso/PP/ is missing in QE version 6, and when I do make qexml.x in
> ~espresso/PP/, I get errors. There's a qexml.f90 in Modules, but doing make
> qexml.f90, make qexml.o, make qexml_module.mod don't do anything.
>
> Best,
> Andy
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200917/345378f6/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: simple_output.f90
Type: text/x-fortran
Size: 12582 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200917/345378f6/attachment.bin>