[Wien] WARNING During SCF Calculations

[Gavin Abo]

You say that the ":WARN : WARNING: RKmax reduced due to NMATMAX" message 
went away in the case.scf. The MATRIX SIZE is quite a bit less than the 
40000 that you set for NMATMAX. So yes, it looks okay (correct) now.  
The 6.99 not being exactly 7.0 is normal.  As was said before on the 
mailing list, it is not an issue [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14226.html 
].

On 11/6/2017 12:54 AM, sandeep Kumar wrote:
> Dear Dr. Gavin Abo and WIEN2k users,
>
> Thank you very much for your suggestions. I compile siteconfigure as 
> you suggested and I found there was no error during SCF calculations. 
> I used RKmax = 7.0 but I got it 6.99. Is it correct now?
>
> :RKM: MATRIX SIZE 16869LOs:1064  RKM= 6.99  WEIGHT= 1.00 PGR:
>
>
> Thanks
> Sandeep Kumar
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