[Wien] -s switch

[Peter Blaha]

> I noticed this (maybe unwanted?) behaviour of the -s switch in runsp_lapw:
> when a calculation with spinorbit is restarted with 'runsp -so -s lapw2', then
> lapw2 is executed, not lapw2c. This can be a feature (following the philosophy
> that the user has to know that with -so it must be lapw2c), but I wonder
> whether it wouldn't be better to let runsp decide automatically that with -so
> it executes lapw2c, regardless whether -s lapw2 or -s lapw2c is specified?
> lapw2c is the only correct choice in such a case, hence such modification of
> the script eliminates a possible source of user-errors.

This is a good suggestion and I'll put a line into run(sp)_lapw like:

lapw2:
if ( "$so" == "-so" ) goto lapw2c

Thanks
                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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