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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