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 > label?
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 -- Paolo Giannozzi, Democritos and University of Udine, Italy
