Dear Ghosh, Would you please check the enclosed png figure spheres.png? It seems to me you have similar problem like I had in my beginning with computational codes: taking the codes as black boxes and not realizing they are stupid (although written by intelligent people). You probably tried to force the code do something for what it was not written - it means to repair overlapping RMT spheres during force minimization. The people thus become rude and angry. Tomas
Thank for the reply and your kind suggestions. I guess my querie has been completely misunderstood. I know why there is a core electron leakage when we reduce RMT. But this querie is based on the problem I face during the course of structure minimization. I have done quite a few of mini_lapw and have never come across this problem of overlapping spheres. Since the system I work on is a f-element system and we have to input RMT as per the literature reasons (obviously due to core electron leakage). All my systems have the same RMT for this element and reducing the RMT is not the solution anyway. But the problem arise during the lapw_mini and not during a normal SCF calculation. However, it seems that the mailing list is not keen to answer this question, so I take back my question. If the mailing list is only for experts and expert opinion(insulting sometimes), then I am not suited anyway to the mailing list. Thank you _____ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Rocquefelte Sent: Monday, July 12, 2010 10:18 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] FW: Error in lapw_mini 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-boun...@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 -------------- A non-text attachment was scrubbed... Name: spheres.png Type: image/png Size: 28675 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100713/119d730a/attachment.png>
