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 <qm...@bnl.gov> wrote: > Hi Kevin, > > Thank you so much for your answer. I need the data after broadening > calculation. I will plot figure myself. I do not know the name of output > file after broadening. Could you tell me the file name. Thank you. > > Best wishes, > > Qingping > > > > *From:* wien-boun...@zeus.theochem.tuwien.ac.at [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 "broadening". You can call it by typing "x > broadening". It uses the file "case.inb". This file has an ugly input > format, but the parameters are explained in the manual. The file is > written automatically by the TELNES program. You can change the > parameters, e.g. the spectrometer broadening (Gaussian). You can also > change the lifetime (final state) broadening. Sometimes it is too > aggressive and then it can be better to just turn it off. > > If you are using w2web, then there should be a button for broadening in > the TELNES workflow page. > > > > The corehole lifetime broadening is taken from a table. The spectrometer > broadening is taken from input (case.innes). The final state lifetime > broadening is a guess. But you should not hesitate to change the > parameters so that you best match your experiment. (After all, the true > physics is to have energy-dependent broadening determined by the electron > self-energy, and what we do in WIEN2k is only an approximation.) > > > > Please let me know if you need further help. > > > > Cheers, > > > > Kevin > > > > > > On Sun, Dec 7, 2014 at 6:29 PM, Meng, Qingping <qm...@bnl.gov> wrote: > > Dear Kevin, > > Thank you so much for your answer. Now I have another question. When I > finished TELNES calculation, I need the data of broadening. Where can I > find it? I only can find unbroadening data in case.elnes. Thank you. > > 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] about EELS > > > > 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 however are > typically much more accurate than the absolute values of edge onsets. > > 3/ That's right. > > > > Cheers, > > > > Kevin > > > > > > On Fri, Dec 5, 2014 at 4:49 AM, Meng, Qingping <qm...@bnl.gov> wrote: > > 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 calculate L2 L3 peak, I need input n=2, l=1 in input file. > > Thank you. > > Best wishes, > > Qingping > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > >
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