[Wien] Ghost band error in Na2O

[shamik chakrabarti]

Dear Sir,

           Thank you so much for your solution. It converges smoothly.

with kind regards,



On Mon, 25 May 2020 at 19:08, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> No.
>
> The proper solution is to look into case.scf1 and case.scf2
>
> In case.scf2 you can see that the intended EF is:
>
> :FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2835569073
>
> Edit case.in1 and put instead of 0.3   --> -0.2  for EF (1st line)
>
> Then do another run_lapw and it converges quickly.
>
>
>
> Am 25.05.2020 um 14:40 schrieb 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 <http://www.numis.northwestern.edu>
> >
> > On Mon, May 25, 2020, 04:16 shamik chakrabarti <shamik15041981 at gmail.com
> > <mailto: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
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> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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