[Wien] rkmax reduced

[Laurence Marks]

The code finds the largest k values that don't exceed what you specified
(i.e. 7). The printed values is what it actually used, which is always
slightly smaller. This is not an issue.

On Mon, May 2, 2016 at 11:32 AM, Yundi Quan <quanyundi at gmail.com> wrote:

> Hi,
> Typically, RKMAX is reduced when it exceeds the memory specification in
> the lapw1 parameter file. But when I specify RKMAX=7, it automatically
> reduces to 6.99 or even 6.95 without printing out any warning. I checked
> the scf file and it didn't say anything about why RKMAX is reduced. Is it
> something to be concerned about for the total energy calculation? Thanks.
>



-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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