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
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P.Blaha
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