[Wien] k points scaling

[Gerardo Felix Martinez]

Hi dear Wien users, i get the point about increasing the k points, but what
about the RKmax parameter?
I'm following the procedure by Mr. Cottenier about finding the best RmtKmax
and Kmesh. If my case has already converged for a given kmesh, and i want to
increase the RmtKmax for this, should i start from the beginning, or i just
have to run some of the scripts, and start from the already converged case?.
Thanks for your time.
G.Felix


On 12/22/06, Stefaan Cottenier <Stefaan.Cottenier at fys.kuleuven.be> wrote:
>
>
> >1. For the case with higher number of k points after the calculation for
> >smaller number of k points converges, should I just increase the k points
> >and run x dstart from the same directory? There must be something that I
> >am missing here.
> >
> >
> Only 'x kgen' is needed. Do NOT run dstart again, as then you overwrite
> your (perhaps still rough) converged density by the original
> superposition of atomic densities. It will save you a lot of time if you
> start from the converged density of the coarser k-mesh.
>
> >2. Regarding -in1new switch, how about it for higher number of k points?
> >Should it be used for each calculation with different number of k points?
> >
> >
> Yes, once you have used it, keep using it. You might experience troubles
> with in1new if you use it right from the start, which is what you do if
> you ran dstart again. But if it behaved well for a coarser k-mesh, it
> for sure will behave well for a denser one (if dstart is not used).
>
> >3. .machines files are not always created by PBS script in my setups.
> What
> >could be the reason for this unpredictable thing?
> >
> >
> Probably something that depends on your particular computer system? I
> would insert some simple commands like 'echo "line 1" > dummyfile',
> 'echo "line 2" >> dummyfile' after every line in the PBS script, such
> that you can follow afterwards which lines were really executed or not.
>
> Stefaan
>
>
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