[Wien] WARNING During SCF Calculations

[Peter Blaha]

You must have made an error when changing NMATMAX or during 
recompilation, .... or NMATMAX is still not large enough...

Check $WIENROOT/SRC_lapw1/param.inc for the value of NMATMAX. Eventually 
change it manually and then recompile.


On 11/01/2017 10:46 AM, sandeep Kumar wrote:
> Dear Wien2k Users,
>
> I am working on Li-based material which has a supercell of 200 atoms.  I
> used RKmax = 7.0 as recommended in the Wien2k homepage. The calculations
> run without a problem, but I got:
>
>
>
>     : WARN:      WARNING: RKmax reduced due to NMATMAX
>
>     : RKM: MATRIX SIZE 13387 LOs: 1064 RKM= 6.43 WEIGHTS= 1.00 PGR:
>
>
> In $WIENROOT/SRC_lpaw1/param.inc, I have changed the value of NMATMAX
> (10000 to 15000) and still, I also have this WARNING during my
> calculations. After changing the value of NMATMAX, I recompile it using
> sitconfigure but still, there was the similar problem.
>
>
> I have used the techniques and suggestions what the WIEN2k community
> advised earlier. Please help me to sort out this problem. I would be
> thankful to all of you.
>
>
> Waiting eagerly for your reply!
>
>
>
> Thanks and Regards
>
>
> --
> Dr. Sandeep Kumar, Post-doc
> Department of Chemistry,
> The Lise Meitner-Minerva Center for Computational Quantum Chemistry &
> The Institute for Nanotechnology and Advanced Materials,
> Bar-Ilan University, Ramat-Gan 52900, Israel
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------