[Wien] Is it possible to add vacuum to two orientation?

[Jorissen Kevin]

Just in case your question was 'technical' (i.e., how to do it?) : 
Run x supercell twice.
In the first run, increase the cell and add x-vacuum.
In the second run, keep the size of the cell (1*1*1 units) and add
y-vacuum.

Kevin.


-----Oorspronkelijk bericht-----
Van: xn22 at drexel.edu [mailto:xn22 at drexel.edu] 
Verzonden: donderdag 4 september 2003 4:56
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: Re: [Wien] Is it possible to add vacuum to two orientation?


You can add vacuum to 2D for wire calculations.
But there is convergence problem for GGA if you have
too much vacuum region due to second differentation
issue in GGA potential. You need to play some trick
if you really need GGA (possibly you can't ignore
the GGA effect for less dimension systems). It works
fine for LDA. 

----- Original Message -----
From: ?? ? <cygeng77 at yahoo.com.cn>
Date: Wednesday, September 3, 2003 9:56 pm
Subject: [Wien] Is it possible to add vacuum to two orientation?

> Dear all:
>        I want to know if it is possible to add
vacuum to two 
> orientation (y and z orientation)?
> thanks in advance
> 
> 
> 
> ---------------------------------
> Do You Yahoo!?
> ????????,????????!
> 

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