WIEN2k-FAQ: Warning about 'good atomic total energies' in lstart

©2001 by P. Blaha, K. Schwarz and J. Luitz

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Sometimes lstart reports the following warning in case.outputst:

"WARNING !!!! For good atomic total energies you should probably change the radial mesh (reduce NRAD or increase R0), or increase PARAMETERS NPT and NPT00
971 RADIAL MESH POINTS REACH UP TO 4.99424846391386"

If your only goal is to generate a starting density for an scf run (which is what lstart/dstart are normally used for), then you can completely ignore this warning.

Peter Blaha,