[Wien] charge fluctuation

[Laurence Marks]

clmextrapol is only needed/used if the lattice and/or positions change.

RKMAX changes require nothing.

k-point sampling requires nothing except with -HF

RMT changes require clminter.

Best/safest is to always save the old version

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Jul 4, 2015 15:30, "Gavin Abo" <gsabo at crimson.ua.edu> wrote:

>  Perhaps, someone with more experience using clmextrapol_lapw will
> comment later.  It is the weekend and in some places it may be a holiday
> (Fourth of July weekend in the US).
>
> Though, you can probably get the answer to your question through trial and
> error.  If you try the procedure and the scf does not converge or gives
> unreasonable results, then that is a good indication that it does not work.
>
> My guess is the procedure will probably work if you change the k-points or
> RKmax before doing 'x dstart -super'.  If you searched the mailing list
> archive, then you already know that 'x lstart' has to be ran if the RMT
> sizes are changed [
> https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02610.html
> ].
>
> On 7/4/2015 10:40 AM, Seyyed Amir Abbas Emami wrote:
>
> ​ Now i have another question. What about if i suppose to change for
> example RKmax or k-point or other parameter. I mean what is the procedure
> for running clmextrapol_lapw. Is the following sequence correct?
>
> 1- First i run the program with lattice parameter 6.08 or 6.98
> 2- save_lapw -d xxx
> 3- x dstart -super
>      x dstart -super -up
>      x dstart -super -dn
> 4- changing struct file (lattice parameter)
> 5- clmextrapol_lapw
>      clmextrapol_lapw -up
>      clmextrapol_lapw -dn
> 6-intial_lapw
> 7- runsp_lapw
>
>
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