[Pw_forum] pw2casino difficulty
giannozz at democritos.it
Thu Aug 21 11:48:28 CEST 2008
lshulenburger at ciw.edu wrote:
> I should have written Atom O1 not found. The calculation I was working on
> is for antiferromagnetic FeO and I used as species labels O1, Fe1 and Fe2.
> Looking at the atomic_number function I can't tell if it can handle these
> labels (which I believe are necessary on Fe to break the spin degeneracy).
> However I notice that oxygen is listed in the table of atomic symbols as
> ' O' does this mean that I need to somehow include a space in my species
Fe1, Fe2, Fe1million are fine, since only the first two letters are used
by function atomic_number. There is however a problem for all one-letter
elements: B C F H K I N O P S V W Y. For the time being, just use O as
species label instead of O1 (you can change it in the data.xml file).
Not sure specifying sn atomic symbol as ' O1' will work.
Paolo Giannozzi, Democritos and University of Udine, Italy
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