[Wien] Swapping atomic positions in case.struct

[Peter Blaha]

In general I do NOT think that you can do it, although there might be 
cases where it works. In specific cases even the local rotation matrix 
or the symmetry operations after init_so may change, so everything 
depends on the specific case.

Test: Copy the struct file in a new directory, swap the positions and do 
the init_lapw and init_so  again.

Make a "diff"  of the struct and in2c files in the 2 directories.

If there are no differences (besides blanks and the swapped atoms), you 
are probably save. Still, I would run a single scf iteration and check 
if :DIS remains small.




Am 26.12.2024 um 10:14 schrieb pluto via Wien:
> 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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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
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