The problem is that you are always asking beginners question after a long period of practice of the WIEN2k code and of the WIEN-LIST. To be honest I don't know if the WIEN-LIST is well-suited to help you.
Do you know why you have core electron leakage when you reduce RMT? I have difficulties to believe that you ask such a question after doing so many WIEN2k calculations. Should we really answer such a simple question? I really understand the reply of Stefaan and I already sent you a similar reply long time ago and nothing change. Please take your time before asking questions to the wien-list and if you really don't know the origin of the core electron leakage after such a long period of WIEN2k calculations you should probably think to the relevance to do WIEN2k calculations yourself. Regards Xavier Ghosh SUDDHASATTWA a ?crit : > Dear Stefaan, > I did the calculation with a lower RMT but without any success. Still > lowering the RMT gives an error of core electron leakage. I would request > you to kindly provide some hints on this problem. > Thank you > Suddhasattwa > > -----Original Message----- > From: wien-bounces at zeus.theochem.tuwien.ac.at > [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Stefaan > Cottenier > Sent: Monday, July 12, 2010 1:30 PM > To: A Mailing list for WIEN2k users > Subject: Re: [Wien] FW: Error in lapw_mini > > > >> Thank you for the mail. In fact, I had used the option after I saved the >> structure file. I had initialized SCF before I did geometry >> optimization. If there was a problem in the overlapping spheres, x nn >> would have given an error during SCF. It did not, and SCF converged in >> 21 cycles. SCF also converged with spin orbit coupling. Only during >> mini_lapw, I am getting this error. >> >> I am quite confused as there wasn't any error during SCF initialization. >> > > What you write above shows that you do not know what a geometry > optimization means. Did you ever go through the TiO2 example in the UG? > > There are thousands of wien users. All of them are confronted with > similar problems as you describe when they start learning. Most of them > switch on their brain (quoting Gerhard Fecher) to solve it, and they > succeed. (The proof: if they wouldn't, the volume of this mailing list > would by 10-50 times larger.) Why don't you do it the same way? > > Stefaan > > _______________________________________________ > 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 > > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100712/078cc43c/attachment.htm>