[Wien] FW: Error in lapw_mini

[Ghosh SUDDHASATTWA]

Dear Xavier, 

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 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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