[Wien] help required

[Laurence Marks]

Do "grep -e :WARN *.scf" & you will get more information.

---------------------------
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
 On Mar 15, 2012 9:51 PM, "arqum hashmi" <arqumhashmi at yahoo.com> wrote:

> Dear users
>
> i am runing one system spin polarized calculation with 50 atoms in unit
> cell and after initialization. i start scf calculation with energy and
> charge convergence criteria 0.0001.
>
> after that when i checked energy convergence it gives me this output
>
> hashumi at spin4:/data2/hashumi/WIEN2k/surface> grep :ENE surface.scf
> :ENE  : ********** TOTAL ENERGY IN Ry =       -55315.67384248
> :ENE  : ********** TOTAL ENERGY IN Ry =       -55314.24034583
> :ENE  : ********** TOTAL ENERGY IN Ry =       -55314.52132919
> :ENE  : ********** TOTAL ENERGY IN Ry =       -55316.48345901
> :ENE  : ********** TOTAL ENERGY IN Ry =       -55432.05989024
> :ENE  : ********** TOTAL ENERGY IN Ry =       -55430.52242887
> :ENE  : ********** TOTAL ENERGY IN Ry =       -55428.57990260
> :ENE  : ********** TOTAL ENERGY IN Ry =       -55437.52596792
> :ENE  : ********** TOTAL ENERGY IN Ry =       -55426.85161714
> :ENE  : ********** TOTAL ENERGY IN Ry =       -55427.41590069
> :ENE  : ********** TOTAL ENERGY IN Ry =       -55427.38273416
> :ENE  : ********** TOTAL ENERGY IN Ry =       -55426.92578091
> :ENE  : ********** TOTAL ENERGY IN Ry =       -55428.42583421
> :ENE  : ********** TOTAL ENERGY IN Ry =       -55427.66314614
> :ENE  : ********** TOTAL ENERGY IN Ry =       -55427.05242747
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =       -55427.40781306
> :ENE  : ********** TOTAL ENERGY IN Ry =       -55426.86950455
> :ENE  : ********** TOTAL ENERGY IN Ry =       -55426.85763062
> :ENE  : ********** TOTAL ENERGY IN Ry =       -55426.94293458
> :ENE  : ********** TOTAL ENERGY IN Ry =       -55426.83774846
> :ENE  : ********** TOTAL ENERGY IN Ry =       -55428.34704833
>
>
> My question is this in energy convergence why it indicate warning and what
> is the meaning of this warning.
>
> i will be very grateful to you.
>
> Best Regards
> Arqum Hashmi
>
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