Dear Ghosh, Please stop such comments while so many people did a lot for you by replying to the huge number of questions you already asked in the WIEN-LIST. I already send you an email long time ago about the proper use of the WIEN list.
One more time I would like to advice you to use a different strategy when you are facing problems. Here is the strategy I apply (and I always do mistakes like any of us). 1/ analysis of the problem looking at the log, error and output files and using the WIEN2k user guide 2/ if not solved, use of the search tool of the WIEN-list (to find if such question has been already solved) 3/ only if I didn't find a solution, ask a question to the wien-list indicating clearly the nature of the problem and providing enough information to the WIEN2k users (struct file, errors, ...). Personnaly I always try to ask questions to the wien-list only when I have no others solutions. It is perhaps due to the fact that I learned WIEN97 and at this period there was no wienlist and the only way to solve a problem was to do it yourself or to ask a question to Peter Blaha. So when I was sending an email to Peter I was thinking a lot; taking a lot of time to explain my problem, putting many details. So you can imagine that during my first year I sent very few emails to Peter (perhaps 2 or 3). It was in 1997 or 1998 and the best documents I was using to learn the WIEN2k code was the WIEN2K user guide (which is excellent in my point of view), the book of David Singh, and the source code. To conclude, if you take the time to look at this last year and the number of replies you received from the wien2k users you will see that your last reply is not justified. One last question: do you know another code providing such an efficient support (mailing list)? A good tool should be used with care (and I say that for me at least each day). Regards Xavier Ghosh SUDDHASATTWA a ?crit : > Dear Tomas, Thank you for the reply. > Also thanks that you mention that you also committed mistakes in the > beginning. Everybody does. My intelligence level may not be great, in fact > it is near zero. But the replies which I usually get from the mailing list; > not to mention the names; seems to me that I should be an expert in Wien2k > from the day I was born!!!! > Everybody takes time, may be I need a longer time before I start giving > replies like I get. > But some of the experts feel good humiliating others. > UG says Wien2k was developed in 20 years!!!!! > Can we know everything about Wien2k in 1 year? > If the experts feel it can be and we have no right of asking elementary > questions, then I will try my best of making a judicious use of the mailing > list in future. > But we must NOT FORGET the mistakes when min_lapw crashed in our young age > !!!!! > > Thank you Tomas for the kind and humble reply > > > -----Original Message----- > From: wien-bounces at zeus.theochem.tuwien.ac.at > [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Tomas Kana > Sent: Tuesday, July 13, 2010 3:31 PM > To: A Mailing list for WIEN2k users > Subject: Re: [Wien] : Error in lapw_mini > > 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-bounces at 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-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 > > > > > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >
