[CPMD-list] Energy discontinuity on restart

[Dave Sherman]

Attached are two successive output files (the input for each was the  
same..).  I hope the files are not too big. I always mv RESTART.1 to  
RESTART before starting up.
Actually, between these, the energy change is even worse.  The thing  
is, the physical results are just fine (bond lengths, the complexes  
that form etc.).  I might very well be confused about the NOSEE  
issue.  These were done using version 3.9.2 running on a linux  
cluster with configuration PC-PGI-MPI.

Many thanks for your help!

On 1 Nov 2006, at 14:22, Ari P Seitsonen wrote:

>
> 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
>> _______________________________________________
>> CPMD-list mailing list
>> CPMD-list at cpmd.org
>> http://cpmd.org/mailman/listinfo/cpmd-list

David M. Sherman
Professor of Geochemistry
Department of Earth Sciences
University of Bristol
Bristol BS8 1RJ UNITED KINGDOM
Phone: 44-(0)117-954-5446
http://mineral.gly.bris.ac.uk

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