[Wien] Invalid atomic configuration in lstart

[Stefaan Cottenier]

> I am running a small calculation about MgO. When I execute lstart with
> default setting, it shows "invalid atomic configuration". The
> case.outputst file shows:
> ***********
>
>                    WARNING: specified Element not in daRHFS

The above line tells that the first two digits of at least one of the  
lines containing RMT in case.struct do not constitute a valid name of  
an element. Check whether you have 'Mg' (and not mg, MG, ...) and 'O '  
(with space, not 'O', or 'O1' ...) there.

Stefaan




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