[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
Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm
More information about the Wien
mailing list