[QE-users] Band unfolding code recommendations

[Soumyadeep]

Dear All,
    Does bandup compatible with QE-6.3 xml data file. I am getting 
similar error in both QE-6.3 & 6.5 (I renamed data-file-schema.xml --> 
data-file.xml),

   ERROR (read_qe_evc_file): Problems opening the XML data-file 
"/home/soumyadeep/Downloads/bandup-master/tutorial/Quantum_ESPRESSO/example_2_bulk_Si/test_soumya/BS_SC/Si.save/data-file.xml"!

with many thanks and best regards
Soumyadeep
-------------------------------------------------------------------
Soumyadeep Ghosh,
Senior Research Fellow,
Homi Bhabha National Institute (HBNI),
Raja Ramanna Centre for Advanced Technology, Indore, India-452013
Mob: (+91)9424664553
User Lab: 0731244-2580
Email: soumyadeepghosh35 at gmail.com, soumyadeep at rrcat.gov.in
-------------------------------------------------------------------

On 22-01-2020 22:31, Dominik Gresch wrote:
> Dear all,
> 
> Thank you very much for your suggestions.
> 
> @Pietro: Do I understand you correctly that there is already some work
> in progress on making bandUP compatible with the newest QE version?
> Please let me know if there is any way I can help, e.g. with testing
> the code.
> 
> Best regards,
> 
> Dominik
> On 14.01.20 10:19, Pietro Delugas wrote:
> 
>> Dear all
>> 
>> I am preparing the PR for the bandUP repository. As soon as ready  I
>> will let you know.
>> 
>> Pietro
>> 
>> On 14/01/20 09:47, Andrea Ferretti wrote:
>> 
>> Dear Dominik,
>> 
>> I firmly believe that you should opt for implementing the new XML
>> scheme inside BundUP or, if lacking time, use OLD_XML with QE 6.3 as
>> already suggested.
>> 
>> in case you are interested in following this path, here
>> https://github.com/yambo-code/yambo/tree/master/interfaces/p2y
>> 
>> you can find a small library (qexsd_p2y.F) to read the new XML fmt
>> of QE, which parallels the one used for the old format (qexml.F).
>> Passing from one to the other should be quite straighforward.
>> 
>> That being said, stimulated by your question, I went back to the
>> code I wrote a few years ago as an exercise:
>> https://bitbucket.org/bonfus/unfold-x .
>> 
>> @Pietro: thanks for pointing out
>> 
>> Andrea
>> 
>> It happens to be working with QE v6.5, it just needed a couple of
>> minor changes that I just pushed to the repository.
>> 
>> If, for no good reason, you happen to give it a try, just let me
>> know.
>> 
>> Best regards,
>> Pietro
>> 
>> On 1/13/20 6:51 PM, Oleksandr Motornyi wrote:
>> Hi Dominik,
>> 
>> I did give it ago about 1.5 years ago with QE6.3 if I remember
>> correctly compiled with the OLD_XML flag (it was dropped in later
>> releases), so I believe that unless you need some very new features
>> you probably can use slightly older version.
>> 
>> Best regards,
>> 
>> On 13/01/2020 16:55, Dominik Gresch wrote:
>> Dear QE community,
>> 
>> I am looking for recommendations as to which code to use for
>> unfolding a supercell band structure.
>> 
>> I did find the BandUP code
>> (https://github.com/band-unfolding/bandup), but it seems the code
>> does not support the new XML format of Quantum Espresso.
>> 
>> Does anyone know of an unfolding code that works with the latest QE
>> version? If not, I would also be glad to hear your experience with
>> the BandUP code, to know if it might be worth it to implement this
>> support myself.
>> 
>> Thank you and best regards,
>> Dominik Gresch
>> ---
>> Simulation Engineer, Microsoft Quantum
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX
>> (www.max-centre.eu/quantum-espresso [1])
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
> 
> _______________________________________________
> Quantum ESPRESSO is supported by MaX
> (www.max-centre.eu/quantum-espresso [1])
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
> 
> 
> Links:
> ------
> [1] http://www.max-centre.eu/quantum-espresso
> _______________________________________________
> 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