[Wien] Bad formation energies for the charged vacancies

In the integrals below, \rho is just the electronic charge density (without nuclei). Thus c \int{\rho] does NOT vanish and gives c * NE (number of electrons). However, if rho comes from electronic states, each eigenvalue is shifted by the constant c and thus the sum of eigenvalues cancels the c

[Wien] Bad formation energies for the charged vacancies

Dear Prof. Blaha and Prof. Marks, Thank you for your replies. I'm afraid about the following thing: the Markove-Payne-like (Phys. Rev. B 51, 4014) correction you propose should cancel the error which exists due to the repulsion of charged defects in the periodic crystal and results in some constan

[Wien] problem with DOS calculations

I guess we had these questions before. The TETRAHEDRON method calculates the DOS band by band. With one k-point a "band" consists only of ONE energy and thus would give a delta function. In other words: even if your eigenvalues are at 0.09 (band 1) and 0.11 (band 2), the DOS from tetra a

[Wien] Bad formation energies for the charged vacancies

As mentioned before, the potential (and thus the density) should be ok. With respect to forces I'd suggest you run a simple test. Take a simple compound which has forces, charge it, and compare the forces and the total energy. You can test it even better by taking eg. your GaN, reduce the symmet

[Wien] problem with DOS calculations

> Addendum: you can take the intermediate output, put them into a > spreadsheet such as Excel and plot the dos yourself with some > broadening -- it works but is not so convenient. Two comments on this: 1) you can specify a broadening in case.int (see Sec. 8.1.3 of the UG) 2) there is a very ro

[Wien] problem with DOS calculations

6 Cook Hall > > 2220 N Campus Drive > > Northwestern University > > Evanston, IL 60208, USA > > Tel: (847) 491-3996 Fax: (847) 491-7820 > > email: L-marks at northwestern dot edu > > Web: www.numis.northwestern.edu > > Chair, Commission on Electron Crystallography of IUCR > > www.numis.northwestern.edu/ > > Electron crystallography is the branch of science that uses electron > > scattering and imaging to study the structure of matter. > > > > > > -- > Laurence Marks > Department of Materials Science and Engineering > MSE Rm 2036 Cook Hall > 2220 N Campus Drive > Northwestern University > Evanston, IL 60208, USA > Tel: (847) 491-3996 Fax: (847) 491-7820 > email: L-marks at northwestern dot edu > Web: www.numis.northwestern.edu > Chair, Commission on Electron Crystallography of IUCR > www.numis.northwestern.edu/ > Electron crystallography is the branch of science that uses electron > scattering and imaging to study the structure of matter. > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien _ Hotmail: Trusted email with powerful SPAM protection. https://signup.live.com/signup.aspx?id=60969 -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100225/0c64e9d3/attachment.htm>

[Wien] problem with DOS calculations

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[Wien] problem with DOS calculations

Dear Fhokrul, With only one k-point you should only have a discrete set of energies. Therefore I think the DOS would be a set of delta functions. Your energy resolution in case.int is unlikely to capture them. Best, David. Md. Fhokrul Islam wrote: > Dear Wien2k users, > > I am trying to ca

[Wien] problem with DOS calculations

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[Wien] Bad formation energies for the charged vacancies

Dear Prof. Blaha, I have another question on the topic. Does this problem also affect the other quantities such as electron density, DOS and forces? If I need to perform a geometric optimization after I have added a charge, should I also apply the correction to the forces in order to get the correc

[Wien] problem with DOS calculations

Does it work for 1 k-point? On Thu, Feb 25, 2010 at 10:28 AM, Stefaan Cottenier wrote: > >> Addendum: you can take the intermediate output, put them into a >> spreadsheet such as Excel and plot the dos yourself with some >> broadening -- it works but is not so convenient. > > Two comments on this

[Wien] Bad formation energies for the charged vacancies

I think the forces are going to be OK, the issue is a constant energy correction for the nominal background charge. Since this should be constant, I don't think it will contribute at all to forces which depend upon gradients. On Thu, Feb 25, 2010 at 6:07 AM, Yurko Natanzon wrote: > Dear Prof. Bla

[Wien] Bad formation energies for the charged vacancies

Dear Peter, Yes, the background charge must be taken into account as part of the net-neutral total charge in order to have well-defined total energy. Then as long as the compensation charge is then in exactly the same way as the remaining "physical" charge (i.e., enters all the same integ

[Wien] Bad formation energies for the charged vacancies

> Is the question regarding the computation of total energy per unit cell > in an infinite crystal with non-neutral unit cells? If so, then the > total energy diverges -- and so is not well-defined. (So neutralizing > backgrounds must be added in such cases to obtain meaningful results, > e

[Wien] problem with DOS calculations

Addendum: you can take the intermediate output, put them into a spreadsheet such as Excel and plot the dos yourself with some broadening -- it works but is not so convenient. On Thu, Feb 25, 2010 at 8:44 AM, Laurence Marks wrote: > I believe that as currently structured the utility programs for >

[Wien] problem with DOS calculations

I believe that as currently structured the utility programs for analyzing the dos only work for more than one k-point. In principle it should not be too hard to wade through the code, see where it is getting confused if there is only one k-point, and change the code slightly so it will do some reas

[Wien] Bad formation energies for the charged vacancies

Thank you for the replies. I thought that such a correction was already done in Wien2k. I should have noticed the warning in case.scf0 file: :WARN :CHARGED CELL with -1.000 an energy correction like C Q**2/(L eps) is not included (PRB51,4014; PRB73,35215) I'm not sure if I unders

[Wien] volume optimization and force minimization

___ > >> Wien mailing list > >> Wien at zeus.theochem.tuwien.ac.at > >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > > ___ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > > > > -- > Laurence Marks > Department of Materials Science and Engineering > MSE Rm 2036 Cook Hall > 2220 N Campus Drive > Northwestern University > Evanston, IL 60208, USA > Tel: (847) 491-3996 Fax: (847) 491-7820 > email: L-marks at northwestern dot edu > Web: www.numis.northwestern.edu > Chair, Commission on Electron Crystallography of IUCR > www.numis.northwestern.edu/ > Electron crystallography is the branch of science that uses electron > scattering and imaging to study the structure of matter. > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100225/63c97315/attachment.htm>