The NMATMAX you have defined in your param.inc is the maximum size for a
non mpi parallel calculation. If you use MPI, then the NMATMAX will be
automatically increased by sqrt(nmpi). So if you want to increase your
matrix size, the best way is to use mpi parallel execution. Simply
increasing NMATMAX and recompiling lapw1 and then running it without mpi
may lead to unrealistically high computational time.
And yes, the NMATMAX is really limiting the effective the RKmax, as you
need more matrix elements to represent a bigger basis set.
Best regards
Maciej Polak
On 07/12/2016 07:53 PM, Luis Ogando wrote:
Dear Wien2k community,
I am calculating a compound with H atoms. Due to this, I used RKmax
= 3.0 as recommended in the Wien2k homepage.
The calculating run without a problem, but I got :
:WARN : WARNING: RKmax reduced due to NMATMAX
In $WIENROOT/SRC_lpaw1/param.inc I have NMATMAX=13000 and, to my
surprise, I also have :
:RKM : MATRIX SIZE 55150LOs: 295 RKM= 2.38 WEIGHT= 1.00 PGR:
when I was expecting MATRIX SIZE <= NMATMAX
I would like to get an effective RKmax=3.0 for testing convergence
and to get it I was thinking in changing NMATMAX in
$WIENROOT/SRC_lpaw1/param.inc and recompiling the SRC_lapw1 directory.
Well, as I am not sure if NMATMAX is really limiting the effective
RKmax, I would like to know what I misunderstood and what is the
correct procedure to increase the effective RKmax.
Thank you for your attention !
All the best,
Luis
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