[Wien] Swapping atomic positions in case.struct

pluto pluto at physics.ucdavis.edu
Thu Dec 26 10:14:39 CET 2024


Dear Prof. Blaha, dear All,

I converged large slab that contains some Mn atoms with spin, SOC, and 
GGA+U. I saved the calculation with save_lapw. Here is one of the Mn 
atoms in the case.struct:

ATOM  -5: X=0.00000000 Y=0.50000000 Z=0.22529133
           MULT= 4          ISPLIT= 8
       -5: X=0.00000000 Y=0.50000000 Z=0.77470867
       -5: X=0.50000000 Y=0.50000000 Z=0.22529133
       -5: X=0.50000000 Y=0.50000000 Z=0.77470867
Mn2        NPT=  781  R0=.000050000 RMT=   2.50000   Z:  25.00000

I would like to reconverge this calculation, but swap the non-equivalent 
positions into:

ATOM  -5: X=0.50000000 Y=0.50000000 Z=0.22529133
           MULT= 4          ISPLIT= 8
       -5: X=0.50000000 Y=0.50000000 Z=0.77470867
       -5: X=0.00000000 Y=0.50000000 Z=0.22529133
       -5: X=0.00000000 Y=0.50000000 Z=0.77470867
Mn2        NPT=  781  R0=.000050000 RMT=   2.50000   Z:  25.00000


Can I do the following:

1). restore_lapw (in a new folder)

2). edit case.struct as explained above, that is swap non-equivalent Mn 
atoms

3). Run the SCF calculation with -NI


Or perhaps I need to do init_lapw and init_so_lapw again?

Best,
Lukasz


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