Wien2k 19.1.I have given RKMAX 7 and 1000 k points.Used PBE(13).Not much Using Instgen.Give Up nd down for Yb and n for Na and O Quoting Laurence Marks <laurence.ma...@gmail.com>:
Why could you not start the base cell? That suggests something very wrong with what you are doing. 1) What version of Wien2k are you using? 2) How are you setting up the spins? 3) What RKMAX, k-points? 4) What functional? 5) Have you adjusted any parameters from the defaults (I hope not)? _____ 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 Wed, Sep 15, 2021, 05:14 <413119...@nitt.edu> wrote:sir, I have searched in the mailiing list and tried the solution given in that.Still error occured.I got eroor only after some 21 cycle and for atom 10 L=2.While giving run using normal cell i was not able to even start the scf cycle. Quoting Laurence Marks <laurence.ma...@gmail.com>: > 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 > http://www.numis.northwestern.edu > > On Mon, Sep 13, 2021, 00:23 <413119...@nitt.edu> wrote: > >> >> Respected sir, >> >> 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$ >> _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!ChQcUuyxL9MPp3LKJ7ilfCDKHut-Hqf_sX6xAtSEuXjTzliXKNJqts5JogUX8l5UcnPc4g$ SEARCH the MAILING-LIST at: https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!ChQcUuyxL9MPp3LKJ7ilfCDKHut-Hqf_sX6xAtSEuXjTzliXKNJqts5JogUX8l7yYHsc-g$
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