[Wien] NMATMAX

[Luis Ogando]

Dear Polak,

   Thank you for your response.
   In fact, I am using only one k-point with in a 36 processors MPI
calculation. In this case, I should have the matrix size limited to 13000
(NMATMAX) x sqrt(36) = 78000, but I am getting "MATRIX SIZE" = 55150. What
am I still missing ? Is NMATMAX defined in another place ?
   Thank you again.
   All the best,
             Luis



2016-07-12 15:11 GMT-03:00 Maciej Polak <maciej.polak at pwr.edu.pl>:

> 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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