[Wien] slab calculation

[Bartosz Slomski]

Dear Mohit,

I deal also with slab calculations. In my case the slabs are oriented 
along [111] direction and to create such a structure you need octave in 
order to use the procedures to create a [111]-surface and define the 
slab thickeness as well as the vacuum thickness. There are some topics 
how to create the slab  in the mailing list.
By the way, octave is open source and it is not a big deal to compile it.
After creating the slab the init_lapw will determine the symmetry.
For slab caluclations use only one k-point in z-direction, that means 
define your mesh like: 8x8x1...
I could imagine that using first octave and creating a unit cell, one 
could run the program supercell and expand the unit cell within 
x-y-plane. This should give you the desired slab a bit larger...


Have fun!

Bartosz
 

tyagi at barc.gov.in wrote:
> Dear users
>
> I want to ask some trivial questions.Kindly help me out.
> 1) How to represent an slab structure as xcrysden only shows one unit
> cell/supercell.(kindly note that i have never used octave rather i dont
> know how to use it).
> 2) Whenever I make supercell, Should I use sample.struct file which have
> been made after all calculations (init_lapw & run_lapw etc. and include
> rotation matrix,symmetry operations etc.)) or should i make a fresh
> *.struct file first (using cif etc.)
> 3) How to select k-points in case of slab calculations.
>
> Thanking you
>
> Regards
> Mohit
>
>
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>   


-- 
Bartosz Slomski
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Swiss Light Source, Paul Scherrer Institut
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Tel: +41 (0)56 310 5694
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Physik-Institut, Universität Zürich
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