Hello all,
I have problem running BSE, I have an interface between two insulators SrTiO3 and LaAlO3. but I got an error saying:
BSE code does not support metals
I do not know why it assumed metal and it is an insulator?
Best,
MH
ASU
BSE code does not support metals?
Moderators: maryam.azizi, bruneval
Re: BSE code does not support metals?
Any answer.
Last edited by hammouri on Wed Feb 07, 2018 7:29 pm, edited 1 time in total.
Re: BSE code does not support metals?
Which value of occopt are you using?
Have you looked at the occupation factors obtained by Abinit at the end of the GS calculation?
Note that in metallic systems, excitonic effects are strongly dumped and one can obtain
reasonably good results by simply using the Random-Phase approximation.
The BSE code does not support metals because there are additional terms in the BSE HAmiltonian
that are not included.
Have you looked at the occupation factors obtained by Abinit at the end of the GS calculation?
Note that in metallic systems, excitonic effects are strongly dumped and one can obtain
reasonably good results by simply using the Random-Phase approximation.
The BSE code does not support metals because there are additional terms in the BSE HAmiltonian
that are not included.
Re: BSE code does not support metals?
Thank you gmatteo for your reply. As I mentioned the system I working on are insulators with large gap. I'm using the default value of occupy, see the input files.
Re: BSE code does not support metals?
I just tried the occopt=7 but not working !
Re: BSE code does not support metals?
Dear hammouri,
Occopt = 7 will allow you to have metallic occupations, but it won't help to run BSE...
Could you check the occupation numbers of your calculations ?
If you have metallic occupations or bands with different occupations, you won't be able to run BSE.
If you try to simulate a wide band gap insulator and you get metallic occupations, then you should worry first about your band structure and check it's correct before going to MBPT and BSE.
Regards,
Yannick
Occopt = 7 will allow you to have metallic occupations, but it won't help to run BSE...
Could you check the occupation numbers of your calculations ?
If you have metallic occupations or bands with different occupations, you won't be able to run BSE.
If you try to simulate a wide band gap insulator and you get metallic occupations, then you should worry first about your band structure and check it's correct before going to MBPT and BSE.
Regards,
Yannick