[CP2K-user] [CP2K:17403] Kpoints for LINRES

[Ronald Cohen]

Really there should be k-points for my nmr ice1h test, but I find this:

 Method not implemented for k-points                *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                                kpoint_transitional.F:51 *
 *******************************************************************************


 ===== Routine Calling Stack =====

            3 linres_calculation_low
            2 linres_calculation
            1 CP2K


Sincerely,

Ron

---
Ron Cohen
recohen3 at gmail.com <mailto:recohen3 at gmail.com>





> On Jul 27, 2022, at 4:27 AM, Marcella Iannuzzi <marci.akira at gmail.com> wrote:
> 
> 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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