[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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