vtotav

Message

simly · #1 Post by **simly** » Tue Apr 03, 2007 8:48 am

Usually when I execute vtotav.f, the prompt will be as follows and I'll be able to get the VLINE:
Which direction to keep? (1-3 --- 1=X,2=Y,3=Z)
1
40
positions read
charge density read
3.90624991E-05

However, for this system, what I get is:
Which direction to keep? (1-3 --- 1=X,2=Y,3=Z)
1
252
positions read
NPLWV .GT. NGXM**3 ( 55296000).

No VLINE is generated as a result. Can I find out what may be the cause for this?

Thanks for your help. :p

#2 Post by **admin** » Thu Apr 05, 2007 2:23 pm

please increase the parameter NGXM in vtotav.f accordingly