[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= 0.50000       (WFFIL, WFPRI, ENFIL, SUPWF)
  6.00       14    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  3.0    4  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*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160621/f75c98dc/attachment.html>