[Wien] -in1ef switch

[Peter Blaha]

You have to change case.in1_orig, since this file is the "basis" for the in1ef
switch (write_in1).

Of course, I can also take the first 2 lines and the last line from case.in1;
but other changes in case.in1 will still not be taken into account (unless you
delete case.in1_orig)

A corresponding write_in1_lapw script is attached.

PS:
I intend to make the -in1ef switch the "default" behavior for all runXX_lapw scripts
in the next release.




Stefaan Cottenier schrieb:
> 
>> 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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-- 

                                       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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