[Wien] esepermin and eseper0 description
Stefaan Cottenier
Stefaan.Cottenier at UGent.be
Mon Jan 25 09:08:26 CET 2010
> The descriptions for esepermin and eseper0 in case.in2 file in userguid
> and in "DFT and family ..." sec 6.1.4 are different, which one is correct?
Indeed, the names were incorrectly switched. Whenever such a situation
arises: it is the usersguide which is correct.
> When I want to do a spin polarized calculation for a compound like
> Co2TiAl in instgen_lapw step should I choose spin up for all atoms or
> -up for Co and Ti and -nm for Al.
You will need less iterations before reaching convergence if you
initialize the 'non-magnetic' atoms (e.g. Al) as -nm. It is not wrong,
however, to initialize them as -up. It just takes more time.
Stefaan
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