Re: [QE-users] Band unfolding code recommendations
Dear Pietro, Yes, that worked. Thank you very much. Eagerly waiting for the QE-6.3 or later compatible version of bandup. with best regards Soumyadeep On 23-10-2020 18:17, Pietro Delugas wrote: No the 2 formats are different. So yes you get the same error for any version from 6.3 and on. If you are using 6.3 you can still use the old format passing the –disable-xml to the configure script. Hope it helps Pietro Sent from Mail [1] for Windows 10 FROM: Soumyadeep SENT: Friday, October 23, 2020 2:38 PM TO: Quantum ESPRESSO users Forum CC: Dominik Gresch SUBJECT: Re: [QE-users] Band unfolding code recommendations D Links: -- [1] https://go.microsoft.com/fwlink/?LinkId=550986 ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Band unfolding code recommendations
No the 2 formats are different. So yes you get the same error for any version from 6.3 and on. If you are using 6.3 you can still use the old format passing the –disable-xml to the configure script. Hope it helps Pietro Sent from Mail for Windows 10 From: Soumyadeep Sent: Friday, October 23, 2020 2:38 PM To: Quantum ESPRESSO users Forum Cc: Dominik Gresch Subject: Re: [QE-users] Band unfolding code recommendations D ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Band unfolding code recommendations
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: soumyadeepghos...@gmail.com, soumyad...@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@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@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@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Band unfolding code recommendations
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) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ 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 ___ 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
Re: [QE-users] Band unfolding code recommendations
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) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ 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
Re: [QE-users] Band unfolding code recommendations
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) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Andrea Ferretti, PhD S3 Center, Istituto Nanoscienze, CNR via Campi 213/A, 41125, Modena, Italy Tel: +39 059 2055322; Skype: andrea_ferretti URL: http://www.nano.cnr.it ___ 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
Re: [QE-users] Band unfolding code recommendations
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. 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 . 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) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Pietro Bonfà Department of Mathematical, Physical and Computer Sciences, University of Parma, Italy ___ 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
Re: [QE-users] Band unfolding code recommendations
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) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Oleksandr Motornyi PhD Laboratoire de Solides Irradies Ecole Polytechnique (Palaiseau, France) ___ 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
