Dear Sir,
While doing a calculation with Si bulk, I made "occupation" to be a "fixed" in my ground state calculation. I understood that this actually removes the "Warning: Metallic System" note that comes after the yambo calculation. However, when I progress further with this for the qp electron-phonon calculations using elph_qp, the non-zero temperature suffers NAN error.
This however does not come when I change "fixed" to "guassian" with a suitable "degauss"!.
Where I am doing wrong, if you can tell me please...
With regards
Sitangshu
Smearing problem in qp spectral function!
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Smearing problem in qp spectral function!
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Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
- amolina
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Re: Smearing problem in qp spectral function!
Dear Sitangshu,
I don't understand very well where it can be the problem. Can you attach a tar file with the QE and yambo input files?
I don't understand very well where it can be the problem. Can you attach a tar file with the QE and yambo input files?
Alejandro Molina-Sánchez
Institute of Materials Science (ICMUV)
University of Valencia, Spain
Institute of Materials Science (ICMUV)
University of Valencia, Spain
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- Posts: 175
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Re: Smearing problem in qp spectral function!
Dear Alejandro,
Here are the files attached...
Regards,
Sitangshu
Here are the files attached...
Regards,
Sitangshu
You do not have the required permissions to view the files attached to this post.
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
- amolina
- Posts: 135
- Joined: Fri Jul 15, 2011 11:23 am
- Location: Valencia, Spain
- Contact:
Re: Smearing problem in qp spectral function!
Dear Sitangshu,
what I see from the inputs is the runlevel for a GW calculation. I don't think you can set the Bose Temperature in this calculation if you don't have the electron-phonon matrix elements.
Alejandro.
what I see from the inputs is the runlevel for a GW calculation. I don't think you can set the Bose Temperature in this calculation if you don't have the electron-phonon matrix elements.
Alejandro.
Alejandro Molina-Sánchez
Institute of Materials Science (ICMUV)
University of Valencia, Spain
Institute of Materials Science (ICMUV)
University of Valencia, Spain
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- Posts: 175
- Joined: Thu Jan 05, 2017 8:08 am
Re: Smearing problem in qp spectral function!
Dear Alejandro,
I think I am not understanding.... Please excuse me. Please tell me where I am wrong..
1. I understand that the current version of Yambo doesn't include Matsubara analysis.
2. The inclusion of temperature comes from electron-phonon interaction.
Should I be including then the Bose temperature in the file elph_pw_si itself or in elph_qp_si? It appears to me that there should be something to counterbalance the "smearing" part in DFT analysis.
I am actually following the electron-phonon tutorial in the yambopy documentation.
With regards,
Sitangshu
I think I am not understanding.... Please excuse me. Please tell me where I am wrong..
1. I understand that the current version of Yambo doesn't include Matsubara analysis.
2. The inclusion of temperature comes from electron-phonon interaction.
Should I be including then the Bose temperature in the file elph_pw_si itself or in elph_qp_si? It appears to me that there should be something to counterbalance the "smearing" part in DFT analysis.
I am actually following the electron-phonon tutorial in the yambopy documentation.
With regards,
Sitangshu
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
-
- Posts: 175
- Joined: Thu Jan 05, 2017 8:08 am
Re: Smearing problem in qp spectral function!
Dear Alejandro,
The smearing problem is now solved !!
With regards,
Sitangshu
The smearing problem is now solved !!
With regards,
Sitangshu
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/