[Wien] more than one slab calculation

2010-01-31 Thread shamik chakrabarti 
Dear Wien2k users,

   We can do surface calculation by creating
one slab separated from the rest of the supercell. My question is can we
create more than one slab in a single direction in Wien2k? We need slab
calculation in which few slabs remain separated along say z direction.
Thank you in  advance...

Shamik Chakrabarti
Research Scholar
IIT Kharagpur
INDIA
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[Wien] more than one slab calculation

2010-01-31 Thread shamik chakrabarti 
Dear Xavier,

  Thank you very much for your suggestion. This will
definitely help us to do the required calculations.

2010/1/31 Rocquefelte Xavier.Rocquefelte at cnrs-imn.fr

  shamik chakrabarti a ?crit :

 Dear Wien2k users,

We can do surface calculation by
 creating one slab separated from the rest of the supercell. My question is
 can we create more than one slab in a single direction in Wien2k?


 YES


  We need slab calculation in which few slabs remain separated along say
 z direction.


 This is the definition of a supercell calculation for slabs.  Lets consider
 a slab in the (a,b) plane. After creating this slab (slab width 4 angstrom)
 you simply need to change the c parameter (14 angstrom for instance) and
 recalculate the z-coordinates in order to include some vacuum (10 angstrom)
 between the slabs (given by the periodicity along c).

 Regards

 Xavier

  Thank you in  advance...

 Shamik Chakrabarti
 Research Scholar
 IIT Kharagpur
 INDIA

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[Wien] more than one slab calculation

2010-01-31 Thread yiach...@gate.sinica.edu.tw 
Yes, I got a pdf file from Weishan, but I also need the original ppt file in 
order to make corrections.

Cheers,

Yia-Chung Chang
Director
Research Center for Applied Sciences
Academia Sinica