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- From: Matthieu Verstraete <mjv500@york.ac.uk>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] problem in magnetism
- Date: Fri, 8 Dec 2006 09:09:52 +0000 (GMT)
Ok, I see what you are looking at better now. It depends on what you want to study and quantify. The difference almost certainly comes from the pseudopotential approximation, and possibly could be lesser for other psps, e.g. PAW (I would definitely give this a try). Otherwise, if you need the splitting (which could be quite bad in DFT anyway without LDA+U or something), you'll have to stick to all electron. How much slower is wien2k?
A final note, it looks like the up channel is shifted down in energy while the down is shifted up. This feels like a difference in Fermi level or broadening btw wien and abinit (especially as the down has 0 DOS at Ef, so it's chemical potential could be somewhat arbitrary, although the lowest states align nicely), or a difference in the way the spin-dep-GGA is implemented. Possible?
Matthieu
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Dr. Matthieu Verstraete mailto:mjv500@york.ac.uk
Dept. of Physics, University of York, tel: +44 1904 43 22 08
Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14
- problem in magnetism, Javad hashemifar, 12/07/2006
- Re: [abinit-forum] problem in magnetism, Matthieu Verstraete, 12/07/2006
- Re: [abinit-forum] problem in magnetism, Javad hashemifar, 12/08/2006
- Re: [abinit-forum] problem in magnetism, Matthieu Verstraete, 12/08/2006
- Re: [abinit-forum] problem in magnetism, Javad hashemifar, 12/08/2006
- Re: [abinit-forum] problem in magnetism, Xavier Gonze, 12/08/2006
- Re: [abinit-forum] problem in magnetism, Javad hashemifar, 12/08/2006
- Re: [abinit-forum] problem in magnetism, Matthieu Verstraete, 12/08/2006
- Re: [abinit-forum] problem in magnetism, Javad hashemifar, 12/08/2006
- Re: [abinit-forum] problem in magnetism, Martin Fuchs, 12/08/2006
- Re: [abinit-forum] problem in magnetism, Javad hashemifar, 12/11/2006
- Re: [abinit-forum] problem in magnetism, Matthieu Verstraete, 12/07/2006
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