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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