[CP2K-user] [CP2K:17399] Re: REFTRAJ for LINRES

[Marcella Iannuzzi]

Dear Ron,

I am on vacations and I could not look into you issues more carefully.
In principle the calculation of properties should work along REFTRAJ, and 
also LINRES properties should be activated as a post_scf calculation
after every SCF.
See the module qs_energy_utils.F  and subroutine qs_energies_properties 
Concerning the not orthogonal box, I went through the tests I have archived 
and indeed they are all with orthorhombic cells. 
This is probably something that should  be tested more in depth. 

Best
Marcella

On Tuesday, July 26, 2022 at 9:47:20 PM UTC+2 reco... at gmail.com wrote:

> Is it possible to use REFTRAJ for LINRES calculations, or only for 
> energies and forces? Thank you,
> Ron Cohen
>
>

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