[CP2K-user] [CP2K:17385] Question about use of REFTRAJ

[Rajorshi Chattopadhyay]

Hello all,

I am trying to use REFTRAJ in cp2k to do Wannier Localisation of 100
snapshots from a production simulation. I have two questions:

1. I see that a timestep of 0.5fs is set although I do not set this
explicitly in the input file. Since I want to run a static calculation on
each snapshot, I do not understand the utility of setting a timestep. Does
this have any effect on the calculations ? The relevant portion of my input
file is as follows:

&MD

    ENSEMBLE REFTRAJ

    STEPS 100

    &REFTRAJ

      EVAL_ENERGY_FORCES

      TRAJ_FILE_NAME traj_wan.xyz

    &END REFTRAJ

   &END MD

(traj_wan.xyz contains coordinates of 100 snapshots)


2. I see that there is  non convergence of the scf in some of the snapshots
when I run them with the above setting. However, when I run 100 separate
calculations (1 for each snapshot), there are no convergence issues. I do
not understand why this happens.


Thank you in advance for your help.

-- 
With Regards,
Rajorshi Chattopadhyay,
PhD Researcher in Mineralogy/Crystallography,
Institut für Geologie und Mineralogie,
Universität zu Köln, Germany

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