Dear Sir, Thank you so much for your solution. It converges smoothly.
with kind regards, On Mon, 25 May 2020 at 19:08, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > No. > > The proper solution is to look into case.scf1 and case.scf2 > > In case.scf2 you can see that the intended EF is: > > :FER : F E R M I - ENERGY(TETRAH.M.)= -0.2835569073 > > Edit case.in1 and put instead of 0.3 --> -0.2 for EF (1st line) > > Then do another run_lapw and it converges quickly. > > > > Am 25.05.2020 um 14:40 schrieb Laurence Marks: > > Unfortunately the initial density and parameters are sometimes not very > > good and leads to ghost bands in the 1st iteration. If you reduce the > > RMTs to 2.0 (setrmt case -a O:2.0,Na:2.0 ; cp case*setrmt case.struct) > > and then run there will be a warning in the 1st iteration, but for me it > > ran OK. Alternatively reducing the global linearization energy in > > case.in1 from 0.5 to 0.2 works with your RMTs. > > > > > > > > _____ > > Professor Laurence Marks > > "Research is to see what everybody else has seen, and to think what > > nobody else has thought", Albert Szent-Gyorgi > > www.numis.northwestern.edu <http://www.numis.northwestern.edu> > > > > On Mon, May 25, 2020, 04:16 shamik chakrabarti <shamik15041...@gmail.com > > <mailto:shamik15041...@gmail.com>> wrote: > > > > Dear Wien2k users, > > I have tried to simulate total > > energy of Na2O after optimizing its volume. I have obtained Ghost > > band error at the first cycle as; > > > > 'l2main' - QTL-B.GT.15., Ghostbands, check scf files > > > > In SCF2 file the following line indicates the error; > > > > :WARN : QTL-B value eq. 26.25 in Band of energy -0.42234 ATOM= > > 2 L= 1 > > :WARN : You should change the E-parameter for this atom and L-value > > in case.in1 (or try the -in1new switch) > > > > I am attaching the struct file herewith this mail. > > > > Looking forward to hearing from you. > > > > with regards, > > -- > > Dr. Shamik Chakrabarti > > Research Fellow > > Department of Physics > > Indian Institute of Technology Patna > > Bihta-801103 > > Patna > > Bihar, India > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at <mailto: > Wien@zeus.theochem.tuwien.ac.at> > > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!B6Rk6Iyb_lUsyziaaXnhxbrFY3iOqr4bZDe9qov6bn_igqlmufKNQAbUHM4IpSmkrMTWRw$ > > > > SEARCH the MAILING-LIST at: > > > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!B6Rk6Iyb_lUsyziaaXnhxbrFY3iOqr4bZDe9qov6bn_igqlmufKNQAbUHM4IpSnQ6iqshQ$ > > > > > > > > _______________________________________________ > > 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 > > > > -- > Peter Blaha > Inst.Materials Chemistry > TU Vienna > Getreidemarkt 9 > A-1060 Vienna > Austria > +43-1-5880115671 > _______________________________________________ > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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