Re: [Wien] Regarding DFT+U Results
Yes, I intentionally put the U=0 to print the occupations . On Wed, Feb 24, 2016 at 7:38 PM, Elias Assmann wrote: > On 02/24/2016 02:58 PM, Paresh Chandra Rout wrote: > > I have done it correctly or not. Any help would be highly > > appreciated . Here I am attaching the following files case.inorb, > > case.indm,case.outputorbup,case.outputorbdn. > > You explicitly put a U of 0 on atoms 6 and 7. Is that intentional? > > Other than that, it will take more of an expert than me to find > something in these files … > > > Elias > > -- > Elias Assmann > Institute of Theoretical and Computational Physics > TU Graz ⟨https://itp.tugraz.at/⟩ > > > ___ > 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] Regarding DFT+U Results
On 02/24/2016 02:58 PM, Paresh Chandra Rout wrote: > I have done it correctly or not. Any help would be highly > appreciated . Here I am attaching the following files case.inorb, > case.indm,case.outputorbup,case.outputorbdn. You explicitly put a U of 0 on atoms 6 and 7. Is that intentional? Other than that, it will take more of an expert than me to find something in these files … Elias -- Elias Assmann Institute of Theoretical and Computational Physics TU Graz ⟨https://itp.tugraz.at/⟩ signature.asc Description: OpenPGP digital signature ___ 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] Regarding DFT+U Results
Dear all, I am facing a problem in GGA+U calculation as I am using it for the first time in w2k . The GGA+U DOS results are seems strange . The results are quite different from the PWSCF DOS while the GGA results are very similar in both PWSCF and W2K calculation. I am not sure whether I have done it correctly or not. Any help would be highly appreciated . Here I am attaching the following files case.inorb, case.indm,case.outputorbup,case.outputorbdn. Kind Regards Paresh Chandra Rout Research Scholar Indian Institute of Science Education and Research, Bhopal Bi2FeIrO6_GGA_Cal.inorb Description: Binary data Bi2FeIrO6_GGA_Cal.outputorbup Description: Binary data Bi2FeIrO6_GGA_Cal.outputorbup Description: Binary data Bi2FeIrO6_GGA_Cal.indmc Description: Binary data ___ 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
