[Wien] charge fluctuation

Seyyed Amir Abbas Emami a.a.emami at birjand.ac.ir
Sat Jul 4 18:40:03 CEST 2015


​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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150704/5fdb626f/attachment.html>


More information about the Wien mailing list