[CP2K:3228] spin-polarized calculation with biased spin: how to obtain ground state of oxygen atom
Valerio Bellini
valerio... at unimore.it
Fri May 6 17:23:55 UTC 2011
ops,
you wanted a singlet..
but if you do DFT you should say to the program it is a spin polarized
calculation
adding 'LSD T'.
Did you set it?
cheers,
Valerio
More information about the CP2K-user
mailing list