Bulk Nickel (and possibly other newbie questions)

[Alex]

Okay, this is a bit weird. Just for testing, I decided to get the total 
self-energy for Ni, just one atom in vacuum following Ralph's suggestions.

***
&KIND Ni
      ELEMENT   Ni
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q18
    &END KIND
    &CELL
      A     10.00000    0.000000    0.000000
      B     0.000000    10.00000    0.000000
      C     0.000000    0.000000    10.00000
    &END CELL
    &COORD
      Ni    0.000000000    0.000000000    0.000000000
    &END COORD
  &END SUBSYS
  &DFT
    BASIS_SET_FILE_NAME  BASIS_SET2
    POTENTIAL_FILE_NAME  GTH_POTENTIALS2
    UKS                  TRUE
    MULTIPLICITY         2

***

The message I get with above is "try a different multiplicity." 

The manual states:

"MULTIPLICITY {Integer}
Two times the total spin plus one. Specify 3 for a triplet, 4 for a 
quartet, and so on. Default is 1 (singlet) for an even number and 2 
(doublet) for an odd number of electrons.  [Edit]
This optional keyword cannot be repeated and it expects precisely one 
integer."

Here, we have 28 electrons, but setting multiplicity to 1 is not even an 
option, the simulation crashes. Any suggestions?

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140820/aa00a92f/attachment.htm>