[Wien] AFM LaMnO3 lapw1up error

[Stefaan Cottenier]

Citeren Natalia Perkins <Natalia.Perkins at lnf.infn.it>:

> Dear Stefaan, dear all,
> I doing calculation for AFM phase of LaMnO3. 
> I followed suggestion of Stefaan, and accept all changes of symmetry
> proposed by nn and sgroup. I did all the initialization without any
> problem, the only thing I am not sure I did correctly is the
> preparing of afminput. It asks me if the 1/1 , 1/2 ... atoms have 
> the same spin density
>  Does it mean that the occupation of spin up for atom 1 is equal to
> the occupation of spin down for atom 2? If so, I did not understand 
> why it asked me also for 1/1 ...?
> 
> In any case, lapw0 ran succesfully without any errors, while I got
> uplapw1.error

I never actively used the afm_lapw and I also don't have the structure 
of LaMnO3 in my head. Try it with the normal runsp_lapw and see 
whether you have the same error still (look at the FAQ 
http://www.wien2k.at/reg_user/faq/afm.html for AF-calculations).

Stefaan