[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 17:19:44 UTC 2011


Dear Gabriele,
you have to specify the MULTIPLICITY label in your input file
otherwise the program assume you have S=0 (multiplicity 1, for an even 
number of electrons)
( 
http://cp2k.berlios.de/manual/CP2K_INPUT/FORCE_EVAL/DFT.html#desc_MULTIPLICITY 
)
cheers,
Valerio



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