[CPMD-list] Restart files of PIMD

[Per Andersson]

Axel Kohlmeyer wrote:

> 
> PA> As far as I understand there will be one restart file for
> PA> each replica after a PIMD calculation. If they are needed
> PA> before as well, how do I generate them?
> 
> dear per,
> 
> please have a look at the path integral example in the 
> cpmd-tests distribution (available from cpmd.org). there is 
> an example to start an PIMD run from coordinates in the 
> input file (you can grab those from the GEOMETRY file).
> 
> hope this helps,
>      axel kohlmeyer.
> 

Dear Axel

Thank you for the recommendation. I will try to optimize the
wavefunction from scratch using PIMD. As a temporary hack
I solved the problem with a crude approach. I just made the
required number of copies of the non-PIMD restart file and
then did some short PIMD calculations to re-converge the
wavefunction before I did the production run.

Yours

/Per