[Wien] charge fluctuation

[Gavin Abo]

You can probably figure out how to use clmextrapol_lapw by looking at an 
optimize.job script:

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12205.html
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08291.html
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12208.html

Based on the optimize.job script in the post at:

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg00643.html

It looks like the steps for a spin-polarized calculation would be:

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- runsp_lapw

On 7/3/2015 3:15 PM, Seyyed Amir Abbas Emami wrote:
> Thank you very much dear Lyudmila.
>
> I think your suggestion is correct. But i have a question about 
> clmextrapol_lapw. How can i use this script. Is the below steps correct?
>
> 1- First i run the program with lattice parameter 6.08 or 6.98
> 2- save_lapw -d xxx
> 3-changing struct file (lattice parameter)
> 4-runsp_lapw
>
> or after step 2 i have to run initial_lapw.
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