Re: [Wien] Basic information

[Laurence Marks]

What you have changed will almost certainly not help. What are the RMTs,
the case.struct file and other parameters. Without this information it will
be very hard to help you.

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
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Co-Editor, Acta Cryst A

On Jun 21, 2016 00:50, "GOUTAM KUMAR GUPTA"  wrote:

>
> Dear Wien2K users
>
> I am simulating one quaternary semiconductor Cu2ZnSnS4. I am currently
> facing QTLB- error problem with with Cu atom. I have changed parameter as
> per your suggestion given in the frequently asked question. So i modified
> RMT value, Lmax , E parameter and also i also redued the RMT initially in
> the force minimization upto 5%. but still i am facing the same problem
> during the scf run. I have modified the case,in1c file upto this lebel.
>
> WFFIL  EF= 0.5   (WFFIL, WFPRI, ENFIL, SUPWF)
>   6.00   144 (R-MT*K-MAX; MAX L IN WF, V-NMT
>   3.04  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW
>
> So please tell me about what is the maximum and minimum criteria of these
> RMT value, Lmax , E parameter and also tell me about how these parameters
> will effect the ground state properties.
>
>
>
>
>
> Thanks
>
> --
> *Goutam Kumar Gupta*
> *Mob:8561995547*
>
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[Wien] Basic information

[GOUTAM KUMAR GUPTA]

Dear Wien2K users

I am simulating one quaternary semiconductor Cu2ZnSnS4. I am currently
facing QTLB- error problem with with Cu atom. I have changed parameter as
per your suggestion given in the frequently asked question. So i modified
RMT value, Lmax , E parameter and also i also redued the RMT initially in
the force minimization upto 5%. but still i am facing the same problem
during the scf run. I have modified the case,in1c file upto this lebel.

WFFIL  EF= 0.5   (WFFIL, WFPRI, ENFIL, SUPWF)
  6.00   144 (R-MT*K-MAX; MAX L IN WF, V-NMT
  3.04  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW

So please tell me about what is the maximum and minimum criteria of these
RMT value, Lmax , E parameter and also tell me about how these parameters
will effect the ground state properties.





Thanks

-- 
*Goutam Kumar Gupta*
*Mob:8561995547*
___
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