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.
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
