Singlet and Triplet states Calculations

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Neutrino · #16 Post by **Neutrino** » Fri Jul 15, 2011 5:06 pm

Hi alex,

Thank you very much for your response! That helps a lot!

jber · #17 Post by **jber** » Sat Jul 16, 2011 6:47 pm

Hi,

you can set occupancies by hand (in fact you have to for atoms like N, P, ... to avoid leaking electrons). See http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.8980
Note that cell symmetry will also influence your results.
See another thread:
http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.9065

Neutrino · #18 Post by **Neutrino** » Tue Jul 19, 2011 5:52 pm

So, I have tried the the method suggested by alex. I can optain the open shell singlet solution for a self-consistent calculation without relaxation (IBRION -1). However, when I trun on relaxation (IBRION=2) it converges back to singlet colsed shell. Is there a way to force relaxation while keeping the singlet open shell (Even if it is not the ground state). ?

alex · #19 Post by **alex** » Tue Jul 19, 2011 10:38 pm

Cool, make a triplet optimisation, switch to open singlet after convergence of the structure. If it becomes closed shell again, than you have to live with it.

Cheers,

alex