: [Wien] about EELS
Hi Qingping,
I believe it's called case.broadspec. Does that file exist? I've changed the
names of some files in the new code version I'm preparing.
Cheers,
Kevin
On Mon, Dec 8, 2014 at 3:53 PM, Meng, Qingping
mailto:qm...@bnl.gov>> wrote:
Hi Kevin,
Thank
mailto:
> wien-boun...@zeus.theochem.tuwien.ac.at] *On Behalf Of *Kevin Jorissen
> *Sent:* Monday, December 08, 2014 9:44 AM
>
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] about EELS
>
>
>
> Hi Qingping,
>
>
>
> the unbroadened eels is in
[mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Kevin Jorissen
Sent: Monday, December 08, 2014 9:44 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] about EELS
Hi Qingping,
the unbroadened eels is in the case.elnes file. The broadening is done in a
separate step, by the program
;
> Best,
>
> Qingping
>
>
>
> *From:* wien-boun...@zeus.theochem.tuwien.ac.at [mailto:
> wien-boun...@zeus.theochem.tuwien.ac.at] *On Behalf Of *Kevin Jorissen
> *Sent:* Friday, December 05, 2014 6:17 AM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien]
[mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Kevin Jorissen
Sent: Friday, December 05, 2014 6:17 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] about EELS
Hi Qingping,
looks like you have it mostly figured out already:
1/ These are all the same.
2/ That's correct. You&#x
Hi Qingping,
looks like you have it mostly figured out already:
1/ These are all the same.
2/ That's correct. You'll find an estimate of the onset energy itself in
case.outputelnes (or in case.outputc), but you often have to shift them a
bit to align with the experiment anyway. Chemical shifts
Dear wien2k's users,
I have some questions about calculated EELS.
1) why the title of x-coordinate in some EElS figures use Energy-loss, and
sometimes use Energy above Fermi, or Energy above threshold? Are they different?
2) 0 point of x-coordinate is the value of edge onset?
3) if I want to calcu
Dear Peter:
Thank for your help! but where can I find the NiO example?
By the way, how can I claculate the electron charge distribution in a unit cell
as a functionod z?(how ro integrated over the xy-plane?)
*
Pengfei GUAN
International Fronti
http://www.wien2k.at/events/ws2008/talks/Exercises_08.pdf
or in $WIENROOT/example_struct_files/coo.struct
pf.guan at imr.tohoku.ac.jp schrieb:
> Dear Peter:
>
> Thank for your help! but where can I find the NiO example?
>
> By the way, how can I claculate the electron charge distribution in a u
FeO is a "highly correlated" (antiferromagnetic) oxide.
You need to treat it spin-polarized with LDA+U (or hybrid DFT).
(Check the NiO example)
pf.guan at imr.tohoku.ac.jp schrieb:
> Dear All-user:
>
> I have some question about EELS calculation:
> 1, how can I set the energy of the edge onset? f
Dear All-user:
I have some question about EELS calculation:
1, how can I set the energy of the edge onset? from experiment?
2, how to set the parameter in case.inb?
I do some test use FeO system like this:
1), run SCF
2), edit in1 to set EMAX
3), x lapw1, x lapw2 -qtl
4), edit innes, but I didn't
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