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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.<br>
And yes, the NMATMAX is really limiting the effective the RKmax, as
you need more matrix elements to represent a bigger basis set.<br>
<br>
Best regards<br>
<br>
Maciej Polak<br>
<br>
<div class="moz-cite-prefix">On 07/12/2016 07:53 PM, Luis Ogando
wrote:<br>
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cite="mid:CANpt3sjd3y3WbRrFZupt2eoHzRxS3ic9Bh8x9QrhAMa5csznog@mail.gmail.com"
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<div>Dear Wien2k community,<br>
<br>
</div>
I am calculating a compound with H atoms. Due
to this, I used RKmax = 3.0 as recommended in
the Wien2k homepage.<br>
</div>
The calculating run without a problem, but I
got :<br>
<br>
:WARN : WARNING: RKmax reduced due to NMATMAX<br>
<br>
</div>
In $WIENROOT/SRC_lpaw1/param.inc I have
NMATMAX=13000 and, to my surprise, I also have :<br>
<br>
:RKM : MATRIX SIZE 55150LOs: 295 RKM= 2.38
WEIGHT= 1.00 PGR:<br>
<br>
</div>
when I was expecting MATRIX SIZE <= NMATMAX<br>
</div>
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.<br>
</div>
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.<br>
</div>
Thank you for your attention !<br>
</div>
All the best,<br>
</div>
Luis<br>
<br>
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