[CPMD-list] position restraints not working

[Ari P Seitsonen]

Dear Martin,

   Did you try giving the constrained position in Bohr instead of Angstrom? 
With this change your input seemed to work... No guarantee though. ;)

     Greetings from Paris,

        apsi

PS The combination SYMMETRY 0 / TESR 2 sound a bit contradictory to me,
   maybe it's just because this is a "toy" system?

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   GSM: +33-6-6736 3820

On Thu, 18 May 2006, Martin Konopka wrote:

> Dear CPMD developers,
>
> I am trying to use the position restraints implemented in CPMD 3.11.1.
> It seems failing to work. Restraints are not kept. You can see my test
> example in test_respos_H2.tar.bz2 . (It is rather artificial system
> - just for the test purpose.)
>
> I have also my own implementation of position restraints (which I
> programmed very recently not knowing that position restraints are
> to become available in CPMD 3.11.1). My implementation works (but not
> with geometry optimization). It is only slighly less general in the
> sense that it uses d0 = 0. If there is an interest I can send patch
> files for my implementation or even try to correct the existing
> official implementation in 3.11.1 - please let me know what do you think
> about it.
>
> Greetings,
> Martin Konopka.
>
> ------------------------------------------------------------
> Dr. Martin Konopka                   tel: +421-(0)2-60291714
> Dept. of Physics, CCMS               fax: +421-(0)2-65411483
> Slovak University of Technology
> Ilkovicova 3, 812 19 Bratislava, Slovakia
>
> http://www.ccms.elf.stuba.sk/konopka.html
> ------------------------------------------------------------
>