My Community

HI,

Anyone has experience with running Hirschfeld-I charge partition calculations with Vasp?
I found this link:
http://lmtoelf.wikidot.com/hirschfeld-i-analysis (the second half of the page), but it seems to be out of date and not really working.
Apparently, in vasp.5.3.5 there was some update concerning this method, but I'm not sure what.
Anyhow, would appreciate any input on the subject.

Thank you!

The only way I found to get it work, is to pretend to do a vdw-TS calculation with Hirshfeld-I, requested by IVDW==3 in vasp 5.3.3.
I don't have vasp 5.3.5 to check, sorry about that.

Hi Stephan,

Thank you for your reply.
Vasp manual doesn't seem to list IVDW=3 as an option (it has other numbers). I tried it but it didn't seem to affect the outcar in anyway.
How exactly did u use it to get the H-I partitioning?
Thank you!

line 307 in vdwforcefield.F
you can see
! TS methods: 2,20 - standard TS, 21 - TS/HI, 22 - TS/HI-FO
maybe IVDW=21 is an option you want.

I have a code that allows you to run Hirshfeld(I) as a post-processing step with VASP calculations.
(cf http://onlinelibrary.wiley.com/doi/10.1 ... 7C5.f04t03 )

kind regards
Danny