[Wien] Regarding warning in energies for SCF calculations

[Laurence Marks]

You need to hunt in the scf file (grep -e :WARN) to find out what this
is due to. Unfortunately without this information it is not possible
to advise you further.

On Sun, Oct 14, 2012 at 12:39 PM, Kondaiah Samudrala
<konda.physics at gmail.com> wrote:
> Dear all,
> I am working with CHNO based molecular crystals. while running basic scf
> calculations i got below waring message
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3716.32283352
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3716.00906001
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3715.32997770
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.08880483
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3713.94613786
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3713.93614806
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3713.92433048
>
> i tried almost with  least configurations like Rkmax=3 and Gkmax=24 ( May be
> this is crude ). How can i rectify this waring for in my calculations.
>
> Thanks in advance
>
> 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