[Wien] Calculation Pr(4f orbital) with LDA+U

Stefaan Cottenier Stefaan.Cottenier at fys.kuleuven.be
Thu Oct 13 09:36:14 CEST 2005


> When do the LDA+U calculation, should spin-polarized be selected?
>
> Or after lower the symmetry and run LDA+U without spin-polarized?
>
See reply to another mail, a few minutes earlier.

NOTE TO THE AUTHORS: I just notice that the description of runsp_c_lapw 
appears in the current version of the UG only in section 5.1.3, and not 
any more in the more logical place 4.5.6 where it is said that with 
LDA+U spin-polarized calculations are mandatory. A similar warning (both 
on using spin-polarized and on runsp_c) should be helpful in the section 
on ORB as well.

Stefaan


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