[CP2K:8605] error when restarting an AIMD simulation with periodic efield

Ali KACHMAR ali.kac... at gmail.com
Sun Jan 29 20:20:59 CET 2017


Dear Laurent,

looking at the output files I spot :
*** WARNING in qs_scf.F:467 :: SCF run NOT converged ***


could you please give it a try with MAX_SCF 10 cycle and CUTOFF 400.

If the above test doesn't work, can you please do the same test by
commenting the section:
&vdW_POTENTIAL
 &END vdW_POTENTIAL


All the best,
Ali


On Sun, Jan 29, 2017 at 8:14 PM, Laurent Joly <ljoly... at gmail.com> wrote:

> Dear all,
>
> I've been trying to run AIMD simulations using the PERIODIC_EFIELD section
> (I'm using CP2K 4.1 compiled with gfortran and ACML). The first simulation
> goes fine, but when I try to restart the simulation I get this error:
>
>  CPASSERT failed  in  cp_control_utils.F:354
>
> Looking into the source code, the test failing concerns real time
> propagation:
> ! periodic fields don't work with RTP
>          CPASSERT(.NOT. do_rtp)
>
> but apart from adding a restart section at the beginning of the input file
> I didn't change anything, and in particular I didn't (willingly) changed
> the RTP parameters.
>
> Please find enclosed a simple example that reproduces the problem, with
> input and ouput files (folder 1 is the first simulation that works, folder
> 2 is the one that fails).
>
> Is there something I could do to avoid this error?
>
> Best regards,
> Laurent
>
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