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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