[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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