> > Dear Wien2k community and Prof. Blaha, > > I am trying to do a calculation using both LDA+U and external magnetic > field simultaneously. I have seen previous emails regarding this. There is > an old email where it is suggested how to implement both LDA+U and > external magnetic field. >
http://wien.zeus.theochem.tuwien.ac.narkive.com/QtGeqKM4/ lda-u-external-field There it is also suggested that spin orbit calculation (SO) should be > performed . I want to know, is it necessary to do a SO calculation? Since > the email is quite old, is there any recent update in wien2k in this regard? > > Moreover if someone can provide me the steps to do such a calculation it > will be very helpful as it is not in the user guide and not much discussed > in the mailing list. > Any help would be highly appreciated, Thanking you Avijeet -- Avijeet Ray Research Scholar Department of Physics Indian Institute of Technology Roorkee Roorkee -247667 Uttarakhand India Mob: +91 8938908313
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