[CPMD-list] error in MD calculations using Monkhorst Pack K-points

[Ari P Seitsonen]

Dear Fafa,

   Three ways to go around:

    - One implements the Car-Parrinello scheme also for the case of k
     points; would not be too difficult, however if you have almost
     degenerate states and band structure effects one could get into
     troubles with the occupation numbers; here I have to mention that
     there are schemes for doing Car-Parrinello simulations with fractional
     occupation numbers, yet they are not implemented in CPMD

    - You perform Born-Oppenheimer molecular dynamics instead of
     Car-Parrinello dynamics

    - You take such a big unit cell that the Gamma point is sufficient;
     might be, however, very heavy option CPU wise

     Greetings,

        apsi

PS I wanted to answer your previous mail concerning the physics of these
   systems (I used to do defects in semi-conductors in my wild youth) where
   Axel didn't already clarify the point, yet I haven't found time in the
   last weeks, sorry!

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   CNRS & IMPMC, Université Pierre et Marie Curie
   Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820

On Wed, 11 Oct 2006, fafa chiker wrote:

>
> Hi,
>
> Trying a MD calculations. I got this error:
>  PROGRAM STOPS IN SUBROUTINE MDPT| K-POINTS NOT IMPLEMENTED [PROC=   8]. 
> Does anyone know of a way of getting around this? 
>
> There are several considerations to take about the K-points in relaxing 
> the system????
>
> Thanks in advance.
>