[Wien] Regarding warning in energies for SCF calculations

[Laurence Marks]

This means exactly what it says; RKMAX has been reduced because
otherwise you are asking for larger arrays than (perhaps) your
computer can take. Please have a look at "2 Site configuration for
WIEN2k" in the installation section of the user guide. Depending upon
exactly what your computer is you may be able to increase NMATMAX.

Alternatively, if you are doing an isolated molecule you may be using
too much space around the molecule. Depending upon the RMTs a RKMAX of
2.5 or 3.0 may be fine -- if you attach the struct file a more
sensible comment can be made. Please note that with the smallest RMT
~0.5 an RKMAX of 7.0 is inappropriately large.

If none of these help you will need to install and use mpi.

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