[Wien] AFM initialization

[Ghosh SUDDHASATTWA]

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 

 

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