[CPMD-list] Energy discontinuity on restart

[Axel Kohlmeyer]

On Wed, 1 Nov 2006, Dave Sherman wrote:

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

dear dave,

please always provide the version of cpmd you are using 
and the platform you are running on. this may be a known
bug but without knowing these two essential pieces
of information this is difficult to tell. 

there are a number of reasons why this could happen.
i don't see a LATEST in your RESTART line. are you
sure that your RESTART file is the correct one?
please check the atom positions in both outputs.

to pick up the restart that was written at the end
of a run you have to either add LATEST or rename
the latest RESTART.n file to RESTART.
...and actually using NOSEE should matter, so 
it is likely that your restart is the one from
a previous wavefunction optimization.

cheers,
   axel.

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

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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