constrained LDA

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linglin · #1 Post by **linglin** » Sat May 24, 2008 12:51 pm

Can I set the valence electrons occupation in VASP? eg.,If the valence electron configuration in POTCAR is d4,can I let the valence configuration be d3 and d5 and then calculate their energy difference?

#2 Post by **admin** » Mon May 26, 2008 5:07 pm

for an atom: yes, for a bulk system: no

linglin · #3 Post by **linglin** » Wed May 28, 2008 5:21 am

Thank you for your reply. And can you tell me how to set the tag for the calculation? Is there a paticular tag or I should try to modify the POTCAR?

cenwanglai · #4 Post by **cenwanglai** » Sat May 22, 2010 3:40 am

Have you fix this probem up? I met the same question needed to be ovecome.

Santub · #5 Post by **Santub** » Mon Aug 23, 2010 4:29 pm

What are the correct tags for LSDA+U calculation in VASP?Manual is not giving sufficient knowledge.

lcyin · #6 Post by **lcyin** » Fri Nov 26, 2010 7:22 am

Hi, lingling.
I think this approach might be also suitable for an isolated molecule.
And the setting can be found in VASP manul with the linking of http://cms.mpi.univie.ac.at/vasp/vasp/Atoms.html

tekalign · #7 Post by **tekalign** » Thu Jan 05, 2012 5:51 pm

Which one from LDA and GGA often overestimate interactions between atoms?