[CPMD-list] how to implement k-point with ultra-soft pseudo-potential

[Axel Kohlmeyer]

On Tue, 22 Feb 2005, Hong Won Keon wrote:

> Hi, lists,
> 
> I'm trying the Pt slab calculation with Vanderbilt ultra-soft
> pseudopotential. 
> 
> I used k-points, but the error message say, k-points method is not
> implemented in this Vanderbilt USPP.

that is correct.
 
> Is there anyone who knows how to deal with this problem?

the way i see it is, that you have three options:
- use a different type of pseudopotential 
- use a different code, that can do k-points with USPPs
- help making implementing k-points with USPPs into CPMD 
  
> 
> At the moment, I ran this job without k-points. But anyhow, I think I
> need to use k-points.

indeed, this is very likely.

regards,
	axel.  
> 
> Thanks in advance.
> 
>  
> 
> Hong wk.
> 
>  
> 
> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.