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. -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110523/329ffb9c/attachment.htm>