AW: [Wien] Antiferro calculation !!

[Gerhard Fecher]

I did a lot of measurements at Gd, it was ferromagnetic for sure.
I am very interested in the reference to know who that someone is that was able produced anti-ferromagnetic Gd.
Or are you talking about Gd oxide ?

Ciao
Gerhard


-----Ursprüngliche Nachricht-----
Von: wien-bounces at zeus.theochem.tuwien.ac.at im Auftrag von reza osaty
Gesendet: Do 08.12.2005 18:02
An: A Mailing list for WIEN2k users
Betreff: [Wien] Antiferro calculation !!
 
Dear wien2k users ;

 I want to run antiferro calculation on Gd .Because someone reported the
ground state of Gd is antiferro. After Running antiferro calculation i
attain this results :

 *EnE: -45111*
* Mtot/atom : 0.735*

 But after S.P calculation i found :

 *EnE: -40956*
* Mtot /atom : 7.5*

 The case.inst is in attachment . I think for Gd we can't change the
orientation of 4f-electron because it need to high energy so i flip only
valence electron but yet  Mtot/atom  is very smaller than experimental
result !!!

 Am I right ? Please guide me !

Regard ,

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