[Wien] FW: Error in lapw_mini

[Rocquefelte]

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 écrit :
> 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
>
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