[Wien] Ghost band error in Na2O

[Peter Blaha]

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
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