[QE-users] Getting wavefunctions from QE

[Pietro Davide Delugas]

Hi Andrew

one easy way to get the wavefunctions in text format --but are you 
really sure that you want to do it ?-- is to compile pw 
<http://www.quantum-espresso.org/Doc/user_guide/node11.html#SECTION00034050000000000000> 
with the support for hdf5  , there will be and hdf5 file for each 
k-point, and you can convert them to text format  format using the  
h5dump program.

h5dum -d evc prefix<k-index>.hdf5

it will printout a 2 dimensional dataset ( the first index C convention 
in the band index, the other one is the plane wave index)
I hope it helps
Pietro

On 9/17/20 8:31 AM, Andrew Xu 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
>
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