[Wien] FW: Error in lapw_mini

[Ghosh SUDDHASATTWA]

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