[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



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