[CPMD-list] Energy discontinuity on restart

[Ari P Seitsonen]

Dear Dave,

   0.07 Ha is a lot - could you please provide us with at least the input 
(you can leave out the atomic positions if you want) and if possible, the 
output files before and after the restart. Then it would be easier to 
guess what could have gone wrong; are you sure that you didn't change 
anything "crucial" in the input file between the two runs?

     Greetings from Paris,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   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, 1 Nov 2006, Dave Sherman wrote:

> Dear all,
>
> When I restart a CPMD run, I have a large (0.07 Hartrees) discontinuity in 
> EHAM and ECLASSIC (but not in EKS),  I am using
>
> RESTART WAVEFUNCTION COORDINATES VELOCITIES NOSEP  ACCUMULATORS
>
> what am I doing wrong?  Including NOSEE didn't seem to matter.
>
>
> Dave Sherman
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