[Wien] Warning during init_lapw run

santu baidya santubaidya2009 at gmail.com
Mon May 23 16:41:59 CEST 2011


Dear Wien2k users,
       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

Coul anyone help me please to resolve this problem.
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