[Wien] charge fluctuation

[Gavin Abo]

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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