[Wien] Extract energy contribution of a single atom
Fan
fxinwei123 at gmail.com
Fri May 15 11:20:05 CEST 2020
Well, in this circumstance, it actually means delta E per Ni, but
unfortunately, they used a slash "/" to represent "per".
It's getting dark here, but still, have a nice day!
Fan
On Fri, May 15, 2020 at 4:20 PM Fecher, Gerhard <fecher at uni-mainz.de> wrote:
> just for curiosity,
> how is it possible to divide millielectronvolts by Nickel ( "meV/Ni")
>
> it als seems to me that it should be Delta E /3 = x Ry instead of
> Delta E = x Ry/3
>
> have fun today
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> ________________________________________
> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Peter
> Blaha [pblaha at theochem.tuwien.ac.at]
> Gesendet: Freitag, 15. Mai 2020 08:21
> An: wien at zeus.theochem.tuwien.ac.at
> Betreff: Re: [Wien] Extract energy contribution of a single atom
>
> It is (to some extend) justified to take this energy difference (1 Ry/3)
> by assuming that the energy conributions of all other atoms do not
> change between configuration 1 and 2, because only the different
> magnetic arrangemnt of the Ni atoms cause this difference. This is of
> course not "exact", but a plausible assumption. Thus this "sloppy"
> notation.
>
> Personally, I would give energy differences per formula unit, except
> when you compare formation energies of compounds with different
> stoichiometry (eg. one with 3 Ni the other one with 4 Ni).
>
>
>
> Am 15.05.2020 um 04:23 schrieb Fan:
> > Thank you for your reply, Prof. Marks. I am afraid I didn't express
> > myself clearly. My question is how they get such a quantity like
> > "meV/Ni". For instance, in my experience, the energy of the system
> > La4Ni3O8 in that paper should be about -170000 Ry. Of course, this value
> > is meaningful only when you compare it with another energy, which means
> > what makes sense is the energy difference. Say we have another
> > configuration with an energy -169999 Ry (under the same parameters). The
> > energy difference is 1 Ry. This is already clear to me, so why and more
> > importantly, how they get energy difference per Ni. Did they know the
> > energy contribution of Ni to the total energy? like -5000 Ry? This
> > doesn't make sense to me. Or they just gave 1 Ry/3 (number of Ni), if so
> > how to justify this action, after all, La and O could also have
> > contributions to the 1 Ry.
> >
> > with regards,
> >
> > Fan
> >
> > On Thu, May 14, 2020 at 11:55 PM Laurence Marks
> > <laurence.marks at gmail.com <mailto:laurence.marks at gmail.com>> wrote:
> >
> > Energy is always a relative term, so you have to reference it. In
> > thermodynamics the standard reference is STP; in DFT you can chose
> > anything relevant so long as you clearly state what you are doing.
> > Since they want to compare the energies for different spin states,
> > they chose the lowest (which is reasonable).
> >
> > N.B., of course comparisons have to be with identical technical
> > parameters, e.g. RKMAX, RMT, GMAX, U ...
> >
> > On Thu, May 14, 2020 at 10:41 AM Fan <fxinwei123 at gmail.com
> > <mailto:fxinwei123 at gmail.com>> wrote:
> >
> > Dear WIEN2k users,
> >
> > Recently I read several papers, which explore the ground state
> > with wien2k by comparing the energy contribution of a single
> > atom. For example, in table1 of reference
> >
> >
> https://iopscience.iop.org/article/10.1088/0953-8984/24/40/405502 <
> https://urldefense.com/v3/__https://iopscience.iop.org/article/10.1088/0953-8984/24/40/405502__;!!Dq0X2DkFhyF93HkjWTBQKhk!FpC4rbUdTRuV5JHsAv-Y9PMuqlVfRKBfHcy-qYNThCYdEbj0EcewcYZ6FSepiI4OZn_sGg$
> >
> >
> > they were looking for energy advantageous magnetic configuration
> > by the energy difference per Ni.
> > I was wondering how they did that, is this achievable in wien2k?
> > or they just calculated the total energy difference and then
> > divided by the number of a specific atom? And why they did this
> > instead of comparing the total energy or energy difference per
> > formula, which are more straightforward and sensible to me.
> >
> > Hope someone can enlighten me.
> >
> > Fan
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > <mailto:Wien at zeus.theochem.tuwien.ac.at>
> >
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FpC4rbUdTRuV5JHsAv-Y9PMuqlVfRKBfHcy-qYNThCYdEbj0EcewcYZ6FSepiI5sMHANgA$
> >
> > SEARCH the MAILING-LIST at:
> >
> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FpC4rbUdTRuV5JHsAv-Y9PMuqlVfRKBfHcy-qYNThCYdEbj0EcewcYZ6FSepiI5rWLPwMw$
> >
> >
> >
> >
> > --
> > Professor Laurence Marks
> > Department of Materials Science and Engineering
> > Northwestern University
> > www.numis.northwestern.edu <http://www.numis.northwestern.edu/>
> > Corrosion in 4D: www.numis.northwestern.edu/MURI
> > <http://www.numis.northwestern.edu/MURI>
> > Co-Editor, Acta Cryst A
> > "Research is to see what everybody else has seen, and to think what
> > nobody else has thought"
> > Albert Szent-Gyorgi
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at <mailto:
> Wien at 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 at 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
> >
>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
> _______________________________________________
> Wien mailing list
> Wien at 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 at 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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200515/34d01f37/attachment.html>
More information about the Wien
mailing list