Comments/questions 1) Have you searched the list for how to handle ghost bands? 2) What are you doing about the Yb 4f? 3) Why are you making a supercell in the first place? 4) Did you calculate the R-3m cell and work out how to handle the 4f there first? 5) When does the error occur -- 1st iteration or later. What L state?
_____ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi www.numis.northwestern.edu On Mon, Sep 13, 2021, 00:23 <413119...@nitt.edu> wrote: > > Respected sir, > > > I have a R-3m compound.While making super cell its > symmetry is lowered to P1.So while initialising the X symmetry it > shows some warning that the sgroup is hexagonal and you have to change > it to the appropriate s group.If i neglect this and run SCF cycle > whether it shows any error.I request you kindly to look into this. I > have also attached the struct file with this.I extended the super cell > in x direction(2:1:1).When i run AFM calculation i am getting > ghostband error. > > > l2main' - QTL-B.GT.15., Ghostbands, check scf files.This error message > in uplapw2.error > When i checked the Scf files it shows to change the energy values for > an atom with a particular L.When i try this then the error shift to > other atom.So is this a problem due to my structure file.How can i > resolve this error? > > with regards > > Narayanan Namboodiri P > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!AdwftDRlVLK660RJQcxFtCd6-4yn16JFbMvgspZR_dHCCDwqH7r_H4gkklyQhDIeBuBagw$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!AdwftDRlVLK660RJQcxFtCd6-4yn16JFbMvgspZR_dHCCDwqH7r_H4gkklyQhDK7A2E9oQ$ >
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