Re: [Wien] Comparison between wien2k calculated and experimental
All right. I don't think it is a good idea to spam the mailing list with this, so let me continue the discussion privately. If anyone else's interested, please let me know and I will add him/her to the conversation. The last thing to mention in an email addressed to the whole mailing list could be that the calculation I sent included both inter and intraband contributions and the latter were calculated using the plasma frequency (obtained from WIEN2k) and DC conductivity which allows the determination of the relaxation time. To me, this is the only "simple way" to proceed, the obvious shortcoming being the assumption that there's a single relaxation time for all bands involved in transport. This assumption is, to my belief, utterly unjustified and I'd like to improve on this someday. (Possibly, not for Cu but for some more interesting material.) If anyone has any thoughts on these (relaxation times in metallic systems) and is willing to share them, I'd appreciate to know. Karel On Mon, 21 Mar 2016, sikander Azam wrote: Dear KarelThanks sir for the comment, yes sir sure mostly I am working on the optic sides, it will be great if share your comments on this. But i will also want to know about the electronic structure, if possible. Regards SIkander On Mon, Mar 21, 2016 at 2:26 AM, Karel Vyborny wrote: Dear Sikander, it is not clear in what respect you are trying to compare WIEN2k to experiments. Let me add to what Stefaan sent you another quantity: optical absorption. Attached is an example of the calculated imaginary part of epsilon to be compared with experimental data shown in Fig. 1 of PRB 11, 1315. The agreement is, to my taste, satisfactory but there are some clear differences too. If you are interested in this, I'd be happy to comment. Sincerely, Karel --- x --- dr. Karel Vyborny Fyzikalni ustav AV CR, v.v.i. Cukrovarnicka 10 Praha 6, CZ-16253 tel: +420220318459 On Mon, 21 Mar 2016, sikander Azam wrote: Dear allI have a query about comparing my calculation using the WIEN2K code with experimental data. We are doing our calculations at absolute temperature and the experimentalist is doing his measurement at room temperature or above. Then how I compare my calculations with the experimental,. Regards SIkander ___ 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
Re: [Wien] Comparison between wien2k calculated and experimental
Dear Karel Thanks sir for the comment, yes sir sure mostly I am working on the optic sides, it will be great if share your comments on this. But i will also want to know about the electronic structure, if possible. Regards SIkander On Mon, Mar 21, 2016 at 2:26 AM, Karel Vyborny wrote: > Dear Sikander, > it is not clear in what respect you are trying to compare WIEN2k to > experiments. Let me add to what Stefaan sent you another quantity: > optical absorption. Attached is an example of the calculated imaginary part > of epsilon to be compared with experimental data shown in Fig. 1 of PRB 11, > 1315. The agreement is, to my taste, satisfactory but there are some clear > differences too. If you are interested in this, I'd be happy to comment. > > Sincerely, > > Karel > > > --- x --- > dr. Karel Vyborny > Fyzikalni ustav AV CR, v.v.i. > Cukrovarnicka 10 > Praha 6, CZ-16253 > tel: +420220318459 > > > On Mon, 21 Mar 2016, sikander Azam wrote: > > Dear allI have a query about comparing my calculation using the WIEN2K code >> with experimental data. We are doing our calculations at absolute >> temperature and the experimentalist is doing his measurement at room >> temperature or above. Then how I compare my calculations with the >> experimental,. >> Regards >> SIkander >> >> > ___ > 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
Re: [Wien] Comparison between wien2k calculated and experimental
Dear Sikander, it is not clear in what respect you are trying to compare WIEN2k to experiments. Let me add to what Stefaan sent you another quantity: optical absorption. Attached is an example of the calculated imaginary part of epsilon to be compared with experimental data shown in Fig. 1 of PRB 11, 1315. The agreement is, to my taste, satisfactory but there are some clear differences too. If you are interested in this, I'd be happy to comment. Sincerely, Karel --- x --- dr. Karel Vyborny Fyzikalni ustav AV CR, v.v.i. Cukrovarnicka 10 Praha 6, CZ-16253 tel: +420220318459 On Mon, 21 Mar 2016, sikander Azam wrote: Dear allI have a query about comparing my calculation using the WIEN2K code with experimental data. We are doing our calculations at absolute temperature and the experimentalist is doing his measurement at room temperature or above. Then how I compare my calculations with the experimental,. Regards SIkander 01-IMeps.pdf Description: Adobe PDF document ___ 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
Re: [Wien] Comparison between wien2k calculated and experimental
Dear Stefaan Thanks a lot sir. Regards SIkander On Mon, Mar 21, 2016 at 1:53 AM, Stefaan Cottenier < stefaan.cotten...@ugent.be> wrote: > > I have a query about comparing my calculation using the WIEN2K code with >> experimental data. We are doing our calculations at absolute temperature >> and the experimentalist is doing his measurement at room temperature or >> above. Then how I compare my calculations with the experimental,. >> > > The difference is often ignored, in particular if the accuracy limitations > of the XC-functional are comparable to the difference between calculation > and experiment. > > An example of a more systematic investigation of the difference between > DFT (PBE) and experiment for some properties can be found here ( > http://dx.doi.org/10.1080/10408436.2013.772503 -- open access, see in > particular sec. 2.2 and sec. 3). > > Stefaan > > > -- > Stefaan Cottenier > Center for Molecular Modeling (CMM) & > Department of Materials Science and Engineering (DMSE) > Ghent University > Technologiepark 903 > BE-9052 Zwijnaarde > Belgium > > http://molmod.ugent.be > http://www.ugent.be/ea/dmse/en > email: stefaan.cotten...@ugent.be > > my conference talks on Youtube: http://goo.gl/P2b1Hs > for China: http://i.youku.com/cottenierlectures > ___ > 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
Re: [Wien] Comparison between wien2k calculated and experimental
I have a query about comparing my calculation using the WIEN2K code with experimental data. We are doing our calculations at absolute temperature and the experimentalist is doing his measurement at room temperature or above. Then how I compare my calculations with the experimental,. The difference is often ignored, in particular if the accuracy limitations of the XC-functional are comparable to the difference between calculation and experiment. An example of a more systematic investigation of the difference between DFT (PBE) and experiment for some properties can be found here (http://dx.doi.org/10.1080/10408436.2013.772503 -- open access, see in particular sec. 2.2 and sec. 3). Stefaan -- Stefaan Cottenier Center for Molecular Modeling (CMM) & Department of Materials Science and Engineering (DMSE) Ghent University Technologiepark 903 BE-9052 Zwijnaarde Belgium http://molmod.ugent.be http://www.ugent.be/ea/dmse/en email: stefaan.cotten...@ugent.be my conference talks on Youtube: http://goo.gl/P2b1Hs for China: http://i.youku.com/cottenierlectures ___ 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] Comparison between wien2k calculated and experimental
Dear all I have a query about comparing my calculation using the WIEN2K code with experimental data. We are doing our calculations at absolute temperature and the experimentalist is doing his measurement at room temperature or above. Then how I compare my calculations with the experimental,. Regards SIkander ___ 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
