[Wien] slab calculation

[tyagi at barc.gov.in]

> Dear Sir

Thanks a lot for your prompt response. For my question no. 1 , I could
represent it using xcrysden also (using repeat n times). But I am
desperate to learn that how to create in octave. I have installed the
octave but dont know how to use it. I will definitely try it (will try to
find out some tutorial etc.). Thanking you again.
My second question is also for the cases where i am not doing slab
calculation.

Best regards
Mohit

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
> ------------------------------------------
> Swiss Light Source, Paul Scherrer Institut
> WSLA/205
> CH-5232 Villigen PSI, Switzerland
> Tel: +41 (0)56 310 5694
> ------------------------------------------
> Physik-Institut, Universit�t Z�rich
> Winterthurerstr. 190
> CH-8057 Zurich, Switzerland
> Tel: +41 (0)44 635 5824
>
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