[CP2K-user] [CP2K:17397] Question about use of REFTRAJ

[Jürg Hutter]

Hi

1) the timestep is not used in your case. You can ignore it.
2) default is to extrapolate from previous timestep using the ASPC method.
     If the frames are not correlated it is better to start with an independent
     initial guess.
     -->
     FORCE_EVAL / DFT / QS / EXTRAPOLATION  USE_GUESS
    --> this will make use of
     FORCE_EVAL / DFT / SCF / SCF_GUESS ???

regards

Juerg Hutter

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Rajorshi Chattopadhyay <rajorshichat at gmail.com>
Sent: Tuesday, July 26, 2022 3:46 PM
To: cp2k at googlegroups.com
Subject: [CP2K:17385] Question about use of REFTRAJ

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<http://traj_wan.xyz>

    &END REFTRAJ

   &END MD

(traj_wan.xyz<http://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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