[QE-users] use iotk library to read wfc*.dat in v6.4

[Pietro Delugas]

Dear Zhenfei

Collected functions are now stored in fortran unformatted files ( this 
is the default) or in hdf5 files.  I have added some small snippet to 
the qe repository trying to illustrate the content and the organization 
for the files (.hdf5 <https://gitlab.com/QEF/q-e/snippets/1869219> and 
.dat <https://gitlab.com/QEF/q-e/snippets/1869208>).

  I will add soon and example on how using hdf5 to read collected wave 
functions in that format. For the unformatted file it is even easier, 
here <https://gitlab.com/QEF/q-e/snippets/1869202> is a small example.

hope it helps

kind regards - Pietro

On 24/06/19 18:36, Bruin Liu wrote:
> Dear All,
>
> I know that in previous versions of QE, wavefunctions are stored as 
> evc.dat in each K**** directory within the prefix.save directory, and 
> eigenvalues are stored as eigenval.xml. I know how to use the iotk 
> library to read those files. In the new version of QE, I saw that the 
> wavefunctions and the eigenvalues are stored as wfc*.dat within the 
> prefix.save directory. I don't know how to use the iotk library to 
> read these anymore. In particular, I don't know the XML tag structures 
> (if any) associated with these wfc*.dat files (if I vi them, I don't 
> see those - in the previous versions, even the files are binary but 
> the tags are visible as ascii). If there are no tag structures as the 
> old format, how do I read those files? I do know about one possible 
> solution: use pw_export.x to convert those wfc*.dat to XML format and 
> then everything is just normal for iotk. However I am hesitating to do 
> this because some of my wavefunctions are hundreds of GBs and the 
> pw_export.x takes time and a lot of disk space. If there is a better 
> way to directly read those wfc*.dat files, I would appreciate it.
>
> By the way, the pertinent information seems to be missing in the 
> developer's manual (as of v6.4), and in that manual the data structure 
> is still described as evc.dat and eigenval.xml as the old QE version, 
> which I don't think is the case for the current version.
>
> Best regards,
>
>
> Zhenfei
>
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