[Wien] Antiferro calculation !!

[Peter Blaha]

I think the reports about AF-Gd are ok, but your calculation is definitely not.

AF and FM solutions should have almost the same energy (within mRy).

While for FM Gd you can use hcp-structure with just ONE non-equivalent site
(with MULT=2), for AFM-Gd you have to split this position into two sites
(with MULT=1)

Furthermore you need to "flip" the spin of the second Gd. In your case.inst
file, this has not been done (see below!!!) P or N has no influence on a
scf calculation. After the modifications to case.inst you need to rerun
lstart (and dstart -p/dn) to get a proper starting density.

:MMT for FM should be around 15, but for AFM it should be exactly ZERO !
:MMI001 and :MMI002 should be identical (and large around 7), but of opposite 
sign.


 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 ,



                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------

Corrected AF case.inst:

Gd 1
Xe 4 5
4, 3,3.0  N
4, 3,0.0  N
4,-4,4.0  N
4,-4,0.0  N
5, 2,1.0  N
5, 2,0.0  N
6,-1,1.0  N
6,-1,1.0  N
Gd 2
Xe 4 5
4, 3,0.0  N               <----------- spin flipped
4, 3,3.0  N
4,-4,0.0  N               <----------- spin flipped
4,-4,4.0  N
5, 2,0.0  P               <----------- spin flipped
5, 2,1.0  P
6,-1,1.0  N
6,-1,1.0  N
****     End of Input
****     End of Input