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/[email protected]/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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