[Wien] -in1ef switch

Stefaan Cottenier Stefaan.Cottenier at UGent.be
Fri Dec 4 13:30:36 CET 2009


> If I change RKMAX to e. g. 8 in case.in1 and I use the -in1ef switch in run_lapw the RKMAX value is set back to 7.
> Is that normal behavior?

I noticed it too. The reason is that when -in1ef constructs a case.in1 
with new linearization energies, it takes the first few lines (which 
contain rkmax) not from the old case.in1 file, but apparently from one 
of the other case.in1* files. This is probably not wanted behaviour. A 
quick workaround is to change rkmax not only in case.in1, but also in 
case.in1_st, case.in1_orig, etc.

Stefaan



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