help: two questions to Mr.Matthias Krack and Mr Jeremy Rabone

Matthias Krack matthia... at psi.ch
Sat Apr 12 17:27:34 UTC 2014


Hi,

please, check this posting 
https://groups.google.com/forum/#!topic/cp2k/rJ4XVGT026A concerning the new 
URL and the CP2K input manual section 
http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND/DFT_PLUS_U.html#list_U_RAMPINGand the keyword SMEAR in its subsection ENFORCE_OCCUPATION concerning the 
FOUR method.

Best regards,

Matthias

Am Freitag, 11. April 2014 14:11:49 UTC+2 schrieb mohamed khuili:<https://groups.google.com/forum/#!topic/cp2k/rJ4XVGT026A>
>
> Dear Mr Matthias Krack, and Mr Jeremy Rabone
> I read your article several times, "A procedure for bypassing metastable 
> states in local BASIS DFT + U calculations set and Its Application to 
> uranium dioxide surfaces" 
> I study a zinc oxide and I ask you to explain to me two things: 
> -F-occupation smearing and U-ramping (FOUR): (how to do the same)
> - How to access this link from your arcicle "people.web.psi.ch / krack / 
> potentials.html" 
> My greetings
>
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