[CP2K-user] [CP2K:17436] Question about use of REFTRAJ

[Rajorshi Chattopadhyay]

Hi Dr. Jürg Hutter,

I thank you for your reply. These solved the problems.

Additionally, I had one more question after REFTRAJ. I see that I have to
provide a coordinate file under &COORD in addition to the trajectory file
under &REFTRAJ. I suppose the utility of this coordinate file is to
allocate space for the atoms. The coordinates for property calculation
comes from the trajectory file under &REFTRAJ. So, in principle the number
of atoms and their types should be the same in the coordinate file under
&COORD and each snapshot in the trajectory file under &REFTRAJ. Am I right
in my assessment ?

I thank you for your help and suggestions.

On Wed, 27 Jul 2022 at 10:25, Jürg Hutter <hutter at chem.uzh.ch> wrote:

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

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