[Wien] Regarding warning in energies for SCF calculations

[Laurence Marks]

I think you may have misunderstood my emails. I believe you were
hoping for someone to say "change this parameter, then the calculation
will be OK". Unfortunately this is almost certainly not the case here.

The default configuration of WIEN2k without mpi will not work well
enough for you to do completely accurate calculations for your
molecule. Therefore you either need to change the configuration which
you can do if your computer/cluster has enough RAM, or you have to use
(and perhaps compile) the mpi version.

No simple 1 minute fix, sorry.

On Sun, Oct 14, 2012 at 1:25 PM, Kondaiah Samudrala
<konda.physics at gmail.com> wrote:
> Dear sir,
>
> For generating structure file i used cif2struct command and i am running my
> calculations with parallel only ( ifort and mpiifort, FFTW3)
>
> 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