pseudopotentials for Gw calculations

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yaser
Posts: 19
Joined: Wed Mar 10, 2010 6:03 am

pseudopotentials for Gw calculations

Post by yaser » Mon Apr 12, 2010 9:36 am

Dear abinit users,
Hi, I am doing some calculations with Gw for In2O3. I am using the 49-In-4d-LDA-fhi.txt and o8-o-LDA-fhi.txt pseudo potential s for In and O respectively. I want to know, is it suitable these pseudo potential s for Gw calculations?
Best wishes,
Asadi

bruneval
Posts: 40
Joined: Mon Aug 17, 2009 11:38 am

Re: pseudopotentials for Gw calculations

Post by bruneval » Mon Apr 12, 2010 1:20 pm

GW pseudopotentials should include semicore states. For Indium, I'd advise to have one including 4s, 4p and 4d as valence.
I guess the one you propose is not suitable.
Concerning oxygen, no problem.

Fabien

yaser
Posts: 19
Joined: Wed Mar 10, 2010 6:03 am

Re: pseudopotentials for Gw calculations

Post by yaser » Tue Apr 13, 2010 4:32 pm

Dear fabien,
Hi,thank you for your reply.
In the download part of abinit , i find the following semi-core pseudopotentials:LDA_HGH/49-In with pspcod=3 that couldn't run the program,LDA-FHI/49In and GGA_FHI/49In .
please guide me GGA_FHI/49In is Proper?
With good regards,
Asadi.

bruneval
Posts: 40
Joined: Mon Aug 17, 2009 11:38 am

Re: pseudopotentials for Gw calculations

Post by bruneval » Wed Apr 14, 2010 12:25 pm

For sure, the HGH pseudopotential is not compatible with the current implementation of the KSS generator.

You should take a look at the header of the pseudopotential for Indium and discover how many electrons they consider as valence. 3 ? 13 ? or 21 ?
For proper GW calculation, I'd bet that you need a 21-electron pseudo.

Fabien

yaser
Posts: 19
Joined: Wed Mar 10, 2010 6:03 am

Re: pseudopotentials for Gw calculations

Post by yaser » Thu Apr 15, 2010 3:30 pm

Dear Fabien ,

Thanks for your reply.

Best regards,
Asadi.

Newlife1982
Posts: 37
Joined: Thu Jun 24, 2010 2:13 pm

Re: pseudopotentials for Gw calculations

Post by Newlife1982 » Wed Jun 30, 2010 4:42 pm

Dear Fabien,

In the download part of abinit , pseudopotentials including semicore states that is compatible with the current GW calculation is limited. Where can we find the more suitable pseudopotentials? It would be very nice if you could give me some suggestions. Thank you very much.

Best regards,

Wang

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