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Singlet and Triplet states Calculations
Posted: Fri Jul 15, 2011 5:06 pm
by Neutrino
Hi alex,
Thank you very much for your response! That helps a lot!
Singlet and Triplet states Calculations
Posted: Sat Jul 16, 2011 6:47 pm
by jber
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
Singlet and Triplet states Calculations
Posted: Tue Jul 19, 2011 5:52 pm
by Neutrino
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). ?
Singlet and Triplet states Calculations
Posted: Tue Jul 19, 2011 10:38 pm
by alex
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