[Wien] [Wien2k] [Wien2k users] Format in .in1 file

[Ghosh SUDDHASATTWA]

When we are running lstart



-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha
Sent: Monday, December 07, 2009 7:35 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [Wien2k] [Wien2k users] Format in .in1 file

> The case.in1 file that is generated has a variable called "R-mt*K-max"
> 
> In case, the default is found out to be 7.00 and we would like to change
it
> to 8, then should it be changed as 8.00 or 8.0? 

It does not matter. 8.00  8.0 or even 8  is all the same (as long as there
is a blank afterwards).

> 
> Since if we change the file, then it gives the error in dstart that
mentions
> "Cannot read file unit 15" 

NO !
Check dstart.def ! Unit 15 is NOT case.in1 !
Something else causes this.

> 
> What if we have to change it to 10?
> 
> Secondly, if we change the cut-off energy from -6.0 Ry to -4.5 Ry, then
does
> it mean that we include the core -electrons as well.

Which cut-off energy do you mean ??? When running lstart, or in case.in1,
in2, ????

-- 

                                       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:
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