[CP2K:529] fix atom

Teodoro Laino teodor... at gmail.com
Wed Jan 9 17:58:37 UTC 2008

Hi Limin,

since this feature was already requested few more times I decided to  
implement it.
If you update the cp2k code now you will be able to fix for each  
&FIXED_ATOMS section whatever
components/combinations of components you like (i.e.  
The default is to fully fix the atomic position (XYZ).
The new keyword is: COMPONENTS_TO_FIX (that can accept the above  

Of course this feature has not been tested extensively (I just  
debugged and checked that
it's doing the proper thing). If you see anything weird please report  
to the google group.


On 9 Jan 2008, at 12:01, lml... at gmail.com wrote:

> Dear all,
> I want to fix only Z cordinate of some atoms (instead of fixing  X, Y
> and Z), is cp2k possible to do this?
> Thanks a lot,
> Limin
> >

More information about the CP2K-user mailing list