[Wien] AFM initialization

[Stefaan Cottenier]

Search the UG for all places where the string 'afm' appears, and read 
those sections carefully (not at least Sec. 4.5.4). You might have a 
look at the FAQ as well (http://www.wien2k.at/reg_user/faq/afm.html). 
Then reconsider whether what you did was right.

For your other question, ponder what it means to break the chemical 
(crystallographic) symmetry by magnetism (FM or AFM). There might be 
hints in another FAQ entry as well 
(http://www.wien2k.at/reg_user/faq/supercells.html).

Stefaan


On 19/05/2011 8:23, Ghosh SUDDHASATTWA wrote:
> Dear Wien2k users,
>
> I have a 32 atom cell with U, K and Cl (Space Group_Pnma).
>
> The Cl atoms are inequivalent (4 different Cl atoms as per the cif)
>
> I flipped the spin of 2 Cl atoms ( 2 up and 2 down) in the instgen
> input. I kept the spin of U and K as up.
>
> The command was
>
> runafm_lapw –in1ef –cc 0.0001 –ec 0.0001 –i 200 –p
>
> It runs fine.
>
> Now, my question is
>
> The number of equivalent atoms for U is only 1.
>
> Howevr, Structgen generates 4 equivalent positions for U during the
> initialization as per the space group. I paste below
>
> ATOM -1: X=0.50640000 Y=0.25000000 Z=0.07800000
>
> MULT= 4 ISPLIT= 8
>
> -1: X=0.49360000 Y=0.75000000 Z=0.92200000
>
> -1: X=0.00640000 Y=0.25000000 Z=0.42200000
>
> -1: X=0.99360000 Y=0.75000000 Z=0.57800000
>
> U 1 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 92.0
>
> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
>
> 0.0000000 0.0000000 1.0000000
>
> 1.0000000 0.0000000 0.0000000
>
> I would like to change the spins of these 4 atoms (2 up and 2 down)
>
> Is their any way I can do it?
>
> My other question is sine U is an heavy element, I would like to use
> –so. It is mentioned in the UG it is not possible, still I want to check
> the –so contribution in the total energy.
>
> Can we do it?
>
> Thanks
>
> Regards
>
> Suddhasattwa
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien