[Wien] correct parameters for geometry optimization in magnetic states

[pieper]

Dear Prof. Kervan,

the easiest thing to do is use the case.struct file you have for the AFM 
calculation and initialize the calculation in a fresh directory with the 
same parameters as for AFM calculation, only point all magnetic moments 
in the same direction (for FM) or set them zero (for PM). Usually the 
scf-cycle does not change the initial magnetic state from FM (or PM) to 
AFM but stays in the local minimum of that spin arrangement.

Good luck,

Martin Pieper


---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 26.05.2015 09:39, schrieb Selcuk KERVAN:
> Dear wien2k users,
> 
> During  the optimization for PM, FM and AFM states, ground state
> energy  diffrences  are  too  small. For PM and FM calculations, space
> group and number of k points are the same. But for AFM states, space
> group  and  number  of  k  points  are  different.  So, how can I find
> correctly the most stable magnetic states.
> 
> Thanks in advance,
> 
> ******************************************************************
> Prof. Dr. Selçuk KERVAN                    Prof. Dr. Selçuk KERVAN
> Gazi Üniversitesi                                  Gazi University
> Polatlı Fen-Edebiyat Fakültesi    Polatlı Science and Arts Faculty
> Fizik Bölümü                                 Department of Physics
> 06900 Polatlı                                        06900 Polatlı
> ANKARA TÜRKİYE                                       ANKARA TURKEY
> 
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