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- From: fabiana dapieve <f.dapieve@gmail.com>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] XANES
- Date: Wed, 20 Jan 2010 11:55:09 +0100
- Domainkey-signature: a=rsa-sha1; c=nofws; d=gmail.com; s=gamma; h=mime-version:in-reply-to:references:date:message-id:subject:from:to :content-type; b=qUloqRgVizhTUGSX3fkVFNFPaHGiqsy3SlLJCvN3jnrSmQMoH6v9Xf7AbeZvWvmZE3 mHlUWHhpSEAm5ZuopON5F4mQXqd3Sg2bwlii7zcHF5VFidBpwSA1RqwIhV1D+HLRYWrq txzGUQnkmGbgEfTA3HiQdMy61NGJ2WXELDqgw=
the contributions to the DOS that you have to consider (s,p,d...)
depend on the absorption edge that you are considering. I would
suggest however (since it doesn't cost anything !) to consider, in
case you are at the K edge, also the d contribution for the partial
dos due to possible quadrupolar transitions, especially if there is a
non negligible hybridization in your system
moreover consider that you could, apart from comparing your absorption
signal to the DOS of unoccupied states, also perform a calculation of
the EELS signal, which allows you to understand better the absorption
signal
ciao
- [abinit-forum] Obtaining (atom,L,M) projected DOS: usage of prtdosm, Ganesh Panchapakesan, 01/13/2010
- Re: [abinit-forum] Obtaining (atom,L,M) projected DOS: usage of prtdosm, Bernard Amadon, 01/13/2010
- Re: [abinit-forum] Obtaining (atom,L,M) projected DOS: usage of prtdosm, Ganesh Panchapakesan, 01/13/2010
- Re: [abinit-forum] Obtaining (atom,L,M) projected DOS: usage of prtdosm, Bernard Amadon, 01/14/2010
- Re: [abinit-forum] Obtaining (atom,L,M) projected DOS: usage of prtdosm, Takeshi NISHIMATSU, 01/14/2010
- Re: [abinit-forum] Obtaining (atom,L,M) projected DOS: usage of prtdosm, Ganesh Panchapakesan, 01/19/2010
- Re: [abinit-forum] Obtaining (atom,L,M) projected DOS: usage of prtdosm, Bernard Amadon, 01/19/2010
- [abinit-forum] XANES, Andrey Chibisov, 01/20/2010
- Re: [abinit-forum] XANES, and80t, 01/20/2010
- Re: [abinit-forum] XANES, fabiana dapieve, 01/20/2010
- Re: [abinit-forum] XANES, Xavier Gonze, 01/20/2010
- [abinit-forum] XANES, Andrey Chibisov, 01/20/2010
- Re: [abinit-forum] Obtaining (atom,L,M) projected DOS: usage of prtdosm, Bernard Amadon, 01/19/2010
- Re: [abinit-forum] Obtaining (atom,L,M) projected DOS: usage of prtdosm, Ganesh Panchapakesan, 01/19/2010
- Re: [abinit-forum] Obtaining (atom,L,M) projected DOS: usage of prtdosm, Ganesh Panchapakesan, 01/13/2010
- Re: [abinit-forum] Obtaining (atom,L,M) projected DOS: usage of prtdosm, Bernard Amadon, 01/13/2010
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