Subject: Summary of replies: Slab Calculations

From: Shaji Chempath <shaji$at$berkeley.edu>
Date: Sun, 16 May 2004 14:26:13 -0700

Here is an edited summary of replies I got for my question regarding 
software suitable for Slab Calculations.
Thanks a lot to all those replied.
Shaji
-------------------------------------

Replies:
---------
DMol is one of the best programs for such calculations!
---------
The ADF-BAND (or simply BAND) program can perform DFT calculations for  
1-, 2-, or 3-dimensional
periodic structures. It uses Slater and numerical Atomic Orbitals, can  
handle all elements in the
periodic table (relativistic methods and basis sets are available), and  
does not need ECP or
pseudopotential approximations. BAND also has analysis options that  
tell you how the interaction
between a molecule and a surface is built up.

An advantage of BAND is that it uses the same techniques as ADF  
(molecular program)
which makes it suitable for direct comparisons between cluster and  
periodic calculations.

More information is available at http://www.scm.com and a free trial is  
available on request.
---------

If you want to study slab's I suggest to use plane wave codes. If you are a beginner in this area, you should take a code where pseudopotentials are included. Our favourite code is VASP, which comes with pseudo potentials. We also use CPMD for some other problems. Please note that there is at least one group in nearly in every country developing a plane wave code, so you may choose ...

VASP, CPMD, DACAPO, SISSA, FLEUR, NWCHEM, CASTEP, and many more I guess.

The LCAO codes like CRYSTAL and GAUSSIAN are usally much slower than the plane wave codes. But they've got the possibility to calculate B3LYP, which is not (yet) possible with the plane wave codes (to my knowledge).

--------
I am using the CASTEP code from Cambridge University (UK) for this type 
of calculations (adsorption of small molecules on metal surfaces (Pt, 
Pd, Ag, etc)), but not for oxides (see, among others, (1) Physical 
Review Letters, V 90, N 21, 216102 (2003) and (2) Physical Review 
Letters, V 92, N13, 136104 (2004)).
--------
  I have done the similar jobs as your plan. I recommendate CPMD or VASP 
because they are easy to use. And the results are very reliable. CPMD is 
free, VASP needs to buy lisence.

  CPMD, VASP, and NWCHEM are program based on pseudopotential plane-wave 
method. Grystal03 and Gaussian programs employ the localized wavefunction. 
Using plane-wave programs, you need not to choose basis set.  

  When you study to oxide surface, please pay attention to the layer 
thickness. If the surface has defect, you should also notice the 
interaction between the defects.

--------

My Question:

>
> Could you please tell me what are the commonly used programs for 
> calculating the structures of surfaces with DFT level theory.
> I have seen that CPMD, VASP, NWCHEM, and CRYSTAL03  are capable of 
> doing such calculations, but I have not used any of those. 
> Specifically I want to study the adsorption of small molecules on 
> different surfaces of ZrO2 crystals. I will have to use 
> pseudopotentials for Zr. If anybody can recommend me some softwares 
> that will do the job that will be great. I promise to post a summary 
> of available softwares and their limitations.
>
> I notice that Gaussian (G03) has periodic (PBC) caluclations.  If 
> anybody has experience with this and can share it with me that will be 
> great.
>
> Thanks a lot,