Ab initio MD

Jörg Saßmannshausen jorg.sassm... at strath.ac.uk
Mon Mar 9 09:35:44 UTC 2009

Dear Axel, dear Ali,

strange, my tea-leaves are telling me a different story. The fault is in 
a rift in the time-space contiunium down in Cardiff, but Cpt. Jack is 
already handling the problem :D

Seriously, without any information, Ali, it is difficult to help you. 
The input file and at least parts of the output file (with the error 
message)would be helpful.

Best wishes


On Montag 09 März 2009 cp2k group wrote:
> On Mar 8, 2:31 pm, Abu Naser <nase... at googlemail.com> wrote:
> > Hi All,
> >
> > I have been playing around cp2k and running ab initio md. I have having
> > problem with scf convergence failour. It converges ok upto 800 steps with
> > an MD step size 0.1. Is there anyway I can stop that from happening?
> hi ali,
> my ESP tells me, that you made a typo in line 225 of your input file.
> cheers,
>    axel.

Jörg Saßmannshausen
Research Fellow
University of Strathclyde
Department of Pure and Applied Chemistry
295 Cathedral St.
G1 1XL

email: jorg.sassm... at strath.ac.uk
web: http://sassy.formativ.net

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