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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. <br>
To be honest I don't know if the WIEN-LIST is well-suited to help you.<br>
<br>
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. <br>
Should we really answer such a simple question?<br>
<br>
I really understand the reply of Stefaan and I already sent you a
similar reply long time ago and nothing change. <br>
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. <br>
<br>
Regards<br>
<br>
Xavier<br>
<br>
<br>
Ghosh SUDDHASATTWA a écrit :
<blockquote
cite="mid:!~!UENERkVCMDkAAQACAAAAAAAAAAAAAAAAABgAAAAAAAAAAKaM5WqTP0uhKD+WrdhOAsKAAAAQAAAA9s9JVgpZp0Kr3b6Y4kMNEwEAAAAA@igcar.gov.in"
type="cite">
<pre wrap="">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: <a class="moz-txt-link-abbreviated" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>
[<a class="moz-txt-link-freetext" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">mailto:wien-bounces@zeus.theochem.tuwien.ac.at</a>] 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
</pre>
<blockquote type="cite">
<pre wrap="">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.
</pre>
</blockquote>
<pre wrap=""><!---->
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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</pre>
</blockquote>
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