RWIGS and PAW

Queries about input and output files, running specific calculations, etc.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
aarondesk
Newbie
Newbie
Posts: 21
Joined: Fri Jun 17, 2005 6:21 pm
Location: Richland, WA

RWIGS and PAW

#1 Post by aarondesk » Mon Mar 05, 2007 11:31 pm

How are RWIGS values determined for the PAW potentials? Does RWIGS just correspond to the core radius?

Thank you,
Aaron
Last edited by aarondesk on Mon Mar 05, 2007 11:31 pm, edited 1 time in total.
Top
admin
Administrator
Administrator
Posts: 2921
Joined: Tue Aug 03, 2004 8:18 am
License Nr.: 458

RWIGS and PAW

#2 Post by admin » Thu Mar 08, 2007 10:06 am

for the PAW PPs, RWIGS is chosen such that the neighboring shperes do not overlap in the bulk ground state phase of the respective element.
Last edited by admin on Thu Mar 08, 2007 10:06 am, edited 1 time in total.
Top
aarondesk
Newbie
Newbie
Posts: 21
Joined: Fri Jun 17, 2005 6:21 pm
Location: Richland, WA

RWIGS and PAW

#3 Post by aarondesk » Thu Mar 08, 2007 4:18 pm

Thank you. That clears up the confusion.
Last edited by aarondesk on Thu Mar 08, 2007 4:18 pm, edited 1 time in total.
Top
Post Reply

Return to “Using VASP”