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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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
