[Wien] Initialization error

[santu baidya]

Dear wien2k users and respected P. Blaha,
         I have a problem during initialization for spin polarized
calculation using wien2k.

       while I am running the init_lapw  I am getting an error during
selection of energy to

separate core and valence states. The error is :

 SELECT ENERGY to separate core and valence states:
  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
-9.2
 STOP LSTART ENDS
 STOP
1.020u 0.037s 0:05.98 17.5%    0+0k 0+0io 0pf+0w
  WARNING !!!! For good atomic total energies you should change the radial
mesh (reduce NRAD or increase R0), or increase PARAMETERS
  WARNING !!!! For good atomic total energies you should change the radial
mesh (reduce NRAD or increase R0), or increase PARAMETERS
  WARNING !!!! For good atomic total energies you should change the radial
mesh (reduce NRAD or increase R0), or increase PARAMETERS
  WARNING !!!! For good atomic total energies you should change the radial
mesh (reduce NRAD or increase R0), or increase PARAMETERS
  WARNING !!!! For good atomic total energies you should change the radial
mesh (reduce NRAD or increase R0), or increase PARAMETERS
       check in  ZnVOPO.outputst  how much core charge leaks out
       eventually you need to select a smaller ECORE or larger spheres

I have got one such topic in mailing list of wien2k and It is said there
that to resolve the problem I have to reduce the ECORE or increase the R0. I
did not find any ECORE tag ,but I increased R0. But Ii was still showing the
same error. I am really confused about the problem. Could anyone please help
me to solve the issue.Thanks in advance.


Santu Baidya


SNBNCBS,Kolkata
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