[Wien] Regarding warning in energies for SCF calculations

[Laurence Marks]

I think you have overestimated a bit, maybe you used 7 in TAG.in1 (the
default) and did not reduce it. With RKMAX 3.0 and min-RMT 0.53 (the
hydrogens) I get 11052. Therefore changing NMATMAX to (for instance)
13000 should be enough and will fit in most clusters.

On Mon, Oct 15, 2012 at 11:51 AM, Gavin Abo <gsabo at crimson.ua.edu> wrote:
> You should first determine how much RAM your system has (e.g.,
> http://www.unixtutorial.org/2008/06/physical-memory-size-in-linux/).
>
> I estimate that a computer or cluster needs greater than 16.5 GB of RAM to
> perform your calculation.
>
> How RAM was estimated:
>
> 1. In ./siteconfig, the maximum matrix size NMATMAX was "temporarily"
> changed to a large number 999999 (must be greater than the matrix size found
> later in step 5) and then lapw1 was recompiled.
> 2. Initialize the calculation (TAG.struct, TAG.in1, TAG.in2, and no
> spin-polarization)
> 3. x lapw0
> 4. x lapw1 -nmat_only
> 5. The matrix size was 164586 in the file TAG.nmat_only.
>
> In the UG, NMATMAX=10000 ==> 1GB (real).
>
> 164568*(1 GB/10000) = 16.4568 GB
>
> On Sun, Oct 14, 2012 at 12:47 PM, Kondaiah Samudrala
> <konda.physics at gmail.com> wrote:
>
> Dear Sir,
> Thank you for reply. While checking grep -e WARNING *.scf, i got below
> error.
>
> grep WARN *.scf
> :WARN :      WARNING: RKmax reduced due to NMATMAX
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3716.32283352
> :WARN :      WARNING: RKmax reduced due to NMATMAX
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3716.00906001
> :WARN :      WARNING: RKmax reduced due to NMATMAX
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3715.32997770
> :WARN :      WARNING: RKmax reduced due to NMATMAX
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.08880483
> :WARN :      WARNING: RKmax reduced due to NMATMAX
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3713.94613786
> :WARN :      WARNING: RKmax reduced due to NMATMAX
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3713.93614806
> :WARN :      WARNING: RKmax reduced due to NMATMAX
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3713.92433048
>
>
> Pls help me
>
>
> with regards
> S.Appalakondaiah
>
>
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi