HIRSCHFELD-I CHARGE partition

Message

TLV · #1 Post by **TLV** » Sun Jun 15, 2014 12:37 pm

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http://lmtoelf.wikidot.com/hirschfeld-i-analysis (the second half of the page), but it seems to be out of date and not really working.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!

stephan · #2 Post by **stephan** » Wed Jun 18, 2014 12:22 pm

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.

TLV · #3 Post by **TLV** » Thu Jun 26, 2014 7:46 am

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!

lshgoal · #4 Post by **lshgoal** » Mon Jun 30, 2014 7:00 pm

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.

Danny · #5 Post by **Danny** » Sat Aug 02, 2014 8:01 am

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