[CP2K:1185] Periodicity

Teodoro Laino teodor... at gmail.com
Tue Jul 15 13:11:41 CEST 2008


Hi Chris,

if you want some feedback you'd better post the input file with all  
the files necessary to run it in a .tgz.
This will make the life of the people much easier.

Anyway...
>
> Why does CP2K think that I am asking for a non-periodic calculation,
> while simultaneously implying that I am asking for a periodic
> calculation?

because you are asking for a non-periodic calculation.. If you want a  
fully periodic
have a look at:
http://cp2k.berlios.de/input/ 
InputReference~__ROOT__~FORCE_EVAL~QMMM~PERIODIC.html

maybe is useless.. but if QS is not trivial to be used.. QMMM is even  
less because requires knowledge
in both the MM and the QM module + another epsilon for QMMM itself..

>
> In addition, suppose that I was asking for a non-periodic
> calculation.  Why is is that when I increase the cell size the problem
> does not go away?
depends which size you are increasing.. don't forget you have a QM  
cell and a MM cell..

>
> To define the MM cell size, I used vmd to find minimum and maximum xyz
> coordinates for the system and worked out how big the system was from
> those.  Adding 20 to each of these coordinates does not solve the
> error.  The system was centred on the origin before generating pdb and
> psf files.
> To define the QM cell size I did the same thing for the atoms in the
> QM region, and added 10 to each of the xyz coordinates to give the box
> size.  Adding another 10 did not fix the problem.

if you don't post your input these question cannot be answered.

Cheers
Teo



>
> Thanks,
>
> Chris
>
>
>
> >




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