[Wien] Ghost band error in Na2O

[Laurence Marks]

Unfortunately the initial density and parameters are sometimes not very
good and leads to ghost bands in the 1st iteration. If you reduce the RMTs
to 2.0 (setrmt case -a O:2.0,Na:2.0 ; cp case*setrmt case.struct) and then
run there will be a warning in the 1st iteration, but for me it ran OK.
Alternatively reducing the global linearization energy in case.in1 from 0.5
to 0.2 works with your RMTs.



_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Mon, May 25, 2020, 04:16 shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> Dear Wien2k users,
>                                I have tried to simulate total energy of
> Na2O after optimizing its volume. I have obtained Ghost band error at the
> first cycle as;
>
> 'l2main' - QTL-B.GT.15., Ghostbands, check scf files
>
> In SCF2 file the following line indicates the error;
>
> :WARN : QTL-B value eq.  26.25 in Band of energy  -0.42234  ATOM=    2  L=
>  1
> :WARN : You should change the E-parameter for this atom and L-value in
> case.in1 (or try the -in1new switch)
>
> I am attaching the struct file herewith this mail.
>
> Looking forward to hearing from you.
>
> with regards,
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
>
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!B6Rk6Iyb_lUsyziaaXnhxbrFY3iOqr4bZDe9qov6bn_igqlmufKNQAbUHM4IpSmkrMTWRw$
> SEARCH the MAILING-LIST at:
> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!B6Rk6Iyb_lUsyziaaXnhxbrFY3iOqr4bZDe9qov6bn_igqlmufKNQAbUHM4IpSnQ6iqshQ$
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200525/b33564a7/attachment.html>