Single Point Energy Calculations

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


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
lexa

Single Point Energy Calculations

#1 Post by lexa » Fri Mar 18, 2011 5:15 pm

Hi all,

Can anyone please tell me how to perform Single Point Energy Calculations with VASP?!

I'll appreciate your help!
Lexa
Last edited by lexa on Fri Mar 18, 2011 5:15 pm, edited 1 time in total.
Top
lexa

Single Point Energy Calculations

#2 Post by lexa » Sat Mar 19, 2011 6:59 pm

Any help pls?!
Last edited by lexa on Sat Mar 19, 2011 6:59 pm, edited 1 time in total.
Top
graeme
Jr. Member
Jr. Member
Posts: 54
Joined: Sat Jul 02, 2005 6:11 am
Location: Austin, TX
Contact:
Contact graeme

Single Point Energy Calculations

#3 Post by graeme » Sat Mar 19, 2011 9:29 pm

nsw=0
Last edited by graeme on Sat Mar 19, 2011 9:29 pm, edited 1 time in total.
Top
lexa

Single Point Energy Calculations

#4 Post by lexa » Sun Mar 20, 2011 11:50 am

thanks Graeme... for NEB should I do a full relaxation or single point calculation for the initial and final configurations?

cheers
Last edited by lexa on Sun Mar 20, 2011 11:50 am, edited 1 time in total.
Top
graeme
Jr. Member
Jr. Member
Posts: 54
Joined: Sat Jul 02, 2005 6:11 am
Location: Austin, TX
Contact:
Contact graeme

Single Point Energy Calculations

#5 Post by graeme » Sun Mar 20, 2011 4:21 pm

they should be fully relaxed
Last edited by graeme on Sun Mar 20, 2011 4:21 pm, edited 1 time in total.
Top
Post Reply

Return to “Using VASP”