About DIPOL tag

Message

nujjj · #1 Post by **nujjj** » Wed Feb 09, 2005 7:48 pm

Hello,

does anybody know that if I want to make dipole correction for an asymmetric slab, is it enough to only let IDIPOL=3 and LDIPOL=.TRUE? Or I have to also provide the DIPOL tag?

I am a little bit confused because on one hand, in manual it said when use LDIPOL the DIPOL should be provided by hand, yet on the other hand the manual tells that DIPOL is for vasp 3.2 only and the example input file in VASP handson section only provides IDIPOL and LDIPOL tags.

Thanks a lot for your help!

#2 Post by **admin** » Tue Feb 22, 2005 3:32 pm

It is sufficient to set IDIPOL=3

IGNOTUS · #3 Post by **IGNOTUS** » Tue Mar 26, 2013 9:22 am

Dear Admin,

Could you please give me a concrete way to set the DIPOL-tag center of mass. It seems to be dramatic in order to get correct results and convergence. I am using the version 4.6. In my calculations I use a supercell asymetric with vacuum on both sides of the slab and applying an electric field. I got a wrong screening in the dielectric. Another important question for me is : In the second time I try to relax the structure when appplying the electric field ..I found a screening potential very strange...inside the dielrctric I have oscillations. The screening pot is just the difference between applied field and zero field solutions. Can you please comment on all this.

Thanks for you time