BSE code does not support metals?

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hammouri
Posts: 57
Joined: Fri Feb 13, 2015 6:44 am

BSE code does not support metals?

Post by hammouri » Sat Apr 02, 2016 1:00 am

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

hammouri
Posts: 57
Joined: Fri Feb 13, 2015 6:44 am

Re: BSE code does not support metals?

Post by hammouri » Sat Apr 02, 2016 7:52 pm

Any answer.
Last edited by hammouri on Wed Feb 07, 2018 7:29 pm, edited 1 time in total.

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gmatteo
Posts: 291
Joined: Sun Aug 16, 2009 5:40 pm

Re: BSE code does not support metals?

Post by gmatteo » Tue Apr 05, 2016 12:18 pm

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.

hammouri
Posts: 57
Joined: Fri Feb 13, 2015 6:44 am

Re: BSE code does not support metals?

Post by hammouri » Tue Apr 12, 2016 6:09 am

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.
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hammouri
Posts: 57
Joined: Fri Feb 13, 2015 6:44 am

Re: BSE code does not support metals?

Post by hammouri » Tue Apr 12, 2016 7:52 am

I just tried the occopt=7 but not working !

ygillet
Posts: 9
Joined: Fri Sep 02, 2011 8:06 am

Re: BSE code does not support metals?

Post by ygillet » Thu May 12, 2016 10:43 am

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

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