[Wien] a strange question about GGA+U

Stefaan Cottenier Stefaan.Cottenier at fys.kuleuven.be
Sun Sep 2 09:08:19 CEST 2007


>      Thank you for your time and clear answer, i want to know   
> whether the results depend on case.clmcorup/dn, case.clmvalup/dn and  
>  case.clmscup/cn files. I think they shouldn't, but the results seem  
>  to depend on them.

Indeed, they don't. What makes the results different in your cases is  
the presence of a converged dmat file in one case, and a different  
(initial) dmat file in the other case.

Stefaan


Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm



More information about the Wien mailing list