[Wien] How to force a particular orbital state

and run the scf to calculate the total energy? As it is not clear from the manual or the mailing list, I would greatly appreciate if anybody can help. Thanks regards Tulika Maitra -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at

[Wien] forces and energies in LDA+U

the forces are close to zero. This doesn't happen if we consider a mere LSDA functional: forces and total energies are consistent. We are quite puzzled by these results and wonder if you could give us some insight. Thanks best regards Tulika Maitra -- next part -- An HTML

[Wien] LDA+U

Thanks for any help. With regards Tulika Maitra