[CPMD-list] Energy discontinuity on restart

[Dave Sherman]

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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